diff --git a/assets/src/js/main.js b/assets/src/js/main.js
index 31dbf7b..262e64c 100644
--- a/assets/src/js/main.js
+++ b/assets/src/js/main.js
@@ -1,23 +1,35 @@
 // import Popper
-//= ../../../node_modules/popper.js/dist/umd/popper.js
+// ../../../node_modules/popper.js/dist/umd/popper.js
 
 // import required js-files Bootstrap 5
-//= ../../../node_modules/bootstrap/js/dist/alert.js
-//= ../../../node_modules/bootstrap/js/dist/button.js
-//= ../../../node_modules/bootstrap/js/dist/carousel.js
-//= ../../../node_modules/bootstrap/js/dist/collapse.js
-//= ../../../node_modules/bootstrap/js/dist/dropdown.js
-//= ../../../node_modules/bootstrap/js/dist/modal.js
-//= ../../../node_modules/bootstrap/js/dist/popover.js
-//= ../../../node_modules/bootstrap/js/dist/scrollspy.js
-//= ../../../node_modules/bootstrap/js/dist/tab.js
-//= ../../../node_modules/bootstrap/js/dist/toast.js
-//= ../../../node_modules/bootstrap/js/dist/tooltip.js
+// ../../../node_modules/bootstrap/js/dist/alert.js
+// ../../../node_modules/bootstrap/js/dist/button.js
+// ../../../node_modules/bootstrap/js/dist/carousel.js
+// ../../../node_modules/bootstrap/js/dist/collapse.js
+// ../../../node_modules/bootstrap/js/dist/dropdown.js
+// ../../../node_modules/bootstrap/js/dist/modal.js
+// ../../../node_modules/bootstrap/js/dist/popover.js
+// ../../../node_modules/bootstrap/js/dist/scrollspy.js
+// ../../../node_modules/bootstrap/js/dist/tab.js
+// ../../../node_modules/bootstrap/js/dist/toast.js
+// ../../../node_modules/bootstrap/js/dist/tooltip.js
+
 
 function bruh_moment(){
 	alert('this is a bruh moment')
 }
 
+const downloadToFile = (content, filename, contentType) => {
+  const a = document.createElement('a');
+  const file = new Blob([content], {type: contentType});
+  
+  a.href= URL.createObjectURL(file);
+  a.download = filename;
+  a.click();
+
+	URL.revokeObjectURL(a.href);
+};
+
 function get_smiles_from_element_text(el_id){
 	var inputVal = document.getElementById(el_id).value;
 	let url = `https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/${inputVal}/property/CanonicalSMILES/JSON`;
@@ -35,6 +47,7 @@ function get_smiles_from_element_text(el_id){
 }
 
 
+
 function draw_me_like_one_of_your_french_girls(mol){
 	
 	mol.condense_abbreviations();
@@ -65,9 +78,9 @@ function calculate_and_disperse(mol){
 		for (let i = 0; i < keys.length; i++) {
 			const key = keys[i];
 			if(shy_values_do_not_show.indexOf(key) !== -1){
-        		console.log("skipping")
+        		//console.log("skipping")
     		} else{
-				console.log(key, descrs[key]);
+				//console.log(key, descrs[key]);
 				var newRow = tableRef.insertRow(-1);
 			  	var newCell_label = newRow.insertCell(0);
 			  	var newCell_value = newRow.insertCell(-1);
@@ -78,8 +91,26 @@ function calculate_and_disperse(mol){
 			}
 		}
 	
+}
 
-
+function convert_me_senpai(smiles) {
+	var OpenBabel = OpenBabelModule();
+	OpenBabel.onRuntimeInitialized = function() {
+		var conv = new OpenBabel.ObConversionWrapper();
+		try {
+			var inData = smiles;  
+			conv.setInFormat('', 'smiles'); 
+			var mol = new OpenBabel.OBMol();
+			conv.readString(mol, inData);
+			conv.setOutFormat('', 'pdbqt');
+			var outData = conv.writeString(mol, false);
+			//console.log(outData);
+			document.getElementById('download-pdbqt').disabled=false;
+			return outData;
+		} finally {
+			conv.delete();  // free ObConversionWrapper instance
+		}
+	}
 }
 
 function analyse_me_senpai(smile_pwiz) {
@@ -87,5 +118,21 @@ function analyse_me_senpai(smile_pwiz) {
 	var mol = Module.get_mol(smiles);
 	draw_me_like_one_of_your_french_girls(mol);
 	calculate_and_disperse(mol);
+	smiles_text = convert_me_senpai(smiles);
+}
+
+function download_pdbqt(){
+	if (document.getElementById("inputName").value === ""){
+		var fname = "compound.pdbqt"
+	} else {
+		var fname = `${document.getElementById("inputName").value}.pdbqt`
+	}
+	try {
+			//var smiles_text = convert_me_senpai(document.getElementById("inputSMILES").value)
+			downloadToFile(smiles_text,fname,"chemical/x-pdbqt")
+		} catch(err) {
+			console.error(err)
+			bruh_moment()
+		}
 }
 
diff --git a/assets/src/js/openbabel.data b/assets/src/js/openbabel.data
new file mode 100644
index 0000000..4bc4c97
--- /dev/null
+++ b/assets/src/js/openbabel.data
@@ -0,0 +1,99721 @@
+Clc1cc2O[B-]3(Oc2cc1Cl)c1ccc(cc1)[B-]1(Oc2c(O1)cc(c(c2)Cl)Cl)[n+]1ccc(-c2ncnc(-c4cc[n+](cc4)[B-]4(c5ccc([B-]6([n+]7ccc(-c8nc(-c9cc[n+]3cc9)ncn8)cc7)Oc3c(O6)cc(c(c3)Cl)Cl)cc5)Oc3c(O4)cc(c(c3)Cl)Cl)n2)cc1 203
+C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 3277
+C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cc1Cc3cc4c(cc3Cc1c2)[C@H]1c2c([C@@H]4c3c1cc1c(c3)OCCOCCOCCOc3c(OCCOCCOCCO1)cccc3)cccc2 5959
+CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 8671
+CC1(C)c2ccc([nH]2)[C@]2(C)c3ccc(cc3)OCCOc3c4cccc3Cc3cccc(Cc5c(OCCOc6ccc([C@@](c7[nH]c1cc7)(C)c1ccc([nH]1)C(c1[nH]c2cc1)(C)C)cc6)c(ccc5)Cc1cc(C4)ccc1)c3 11319
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+[NH2+]1Cc2cc3C[NH2+]Cc4cccc(n4)C[NH2+]Cc4cc(C[NH2+]Cc5nc(C1)ccc5)cc(C[NH2+]Cc1nc(C[NH2+]Cc(c2)c3)ccc1)c4 90827
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+O=C1c2cc3O[B-]4(Oc3cc2C(=O)c2c1cc1O[B-]3(Oc1c2)Oc1c(O3)cc2c(c1)cccc2)Oc1c(O4)cc2c(c1)cccc2 102072
+O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2c3c(c(OCCOCC1)ccc3)ccc2 103605
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[Si-2]12(O3)(NC3=C4C(=CC=C5[C+]4C(=CC=C5)C=C3)O2)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 105196
+CN1c2cccc(n2)Nc2ncnc(c2)N(C)c2cccc(n2)Nc2cc(N(c3nc(Nc4cc1ncn4)ccc3)C)ncn2 106743
+c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1 108260
+O=C1Nc2cccc(c2)C[N@@]2CCOCCOCC[N@](Cc3cc(NC(=O)c4cc1ccc4)ccc3)CCOCCOCC2 109744
+O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 111235
+O=C1CCOC(=O)CN(C)C(=O)[C@@H]2CSSC[C@H](N(C(=O)[C@@H](N1)C)C)C(=O)N(C)CC(=O)OCCC(=O)N[C@H](C(=O)N2C)C 112744
+C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 114275
+C[C@@H]1C/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H](C1)C)O)C)O)C)/C 115807
+Brc1c2OCOc3c4Cc2cc2c1OCOc1c(C2)cc2c(c1Br)OCOc1c(C2)cc2Cc(c4)c(c3Br)OCOc2c1Br 117292
+Oc1ccc2cc1Cc1ccc(c(c1)Cc1ccc3c(Cc4cc(C2)c(OCCOCCOCCOCCO3)cc4)c1)O 118770
+O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1ccc3)cc2 120206
+Fc1c(F)c(F)c2c(c1F)c1nc3n4[BH-]5n1c2nc1-c2c(-c([n+]51)nc4c1c3c(F)c(F)c(c1F)F)c(F)c(c(c2F)F)F 121675
+c1cc2nc(c1)Nc1ncnc(c1)Nc1cccc(n1)Nc1cc(Nc3nc(Nc4cc(N2)ncn4)ccc3)ncn1 123120
+c1cc2ccc1Nc1ccc(cc1)Oc1nnc(nn1)Oc1ccc(Nc3ccc(Oc4nnc(O2)nn4)cc3)cc1 124531
+c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(Cc4ccc(C2)cc4)cc3)cc1 125942
+c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 127359
+c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 128776
+c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cccc(Cc4cc(Cc5cc(Cc(c1)c2)ccc5)ccc4)c3 130189
+O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)CN1)CCC3)CCC2 131619
+CC1(C)c2ccc([nH]2)Cc2ccc([nH]2)C(C)(C)c2ccc([nH]2)Cc2[nH]c(C(c3[nH]c(Cc4[nH]c1cc4)cc3)(C)C)cc2 133058
+C1C[C@H]2CO[C@@H]1O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@H](OC1)O[C@H]1CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@H](O2)OC4)OC3)OC1 134521
+c1ccc2c(c1)c1[N-]c3n4[SiH2-2]56n1c2[N-]c1n5c(c2c1cccc2)[N-]c1n6c([N-]c4c2c3cccc2)c2c1cccc2 135956
+O=C1NCC(=O)NCC(=O)N[C@@H]2CCCCNC(=O)[C@H](NC(=O)[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)CNC2=O)C 137359
+Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 138736
+Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1C)O)c(O)c(c5O)C)c(c(c4O)C)O)c(c(c3O)C)O 140089
+Oc1c2Cc3cc(Cc4cc(Cc5cc(Cc(c2)c(c1Br)O)c(O)c(c5O)Br)c(c(c4O)Br)O)c(c(c3O)Br)O 141446
+Oc1c(O)c2Cc3cc(Cc4cc(Cc5cc(Cc(c1O)c2)c(O)c(c5O)O)c(c(c4O)O)O)c(c(c3O)O)O 142803
+O=C1O[C@]2(c3c1cccc3)c1cc3c(cc1Oc1c2cccc1)Oc1c([C@]23OC(=O)c3c2cccc3)cccc1 144158
+O=C1C[NH2+]Cc2ccc(cc2)C[NH2+]CC(=O)NCCNC(=O)C[NH2+]Cc2ccc(C[NH2+]CC(=O)NCCN1)cc2 145519
+O=C1CCCCCCCCC(=O)Nc2ccc(cc2)CNC(=O)c2cc(C(=O)NCc3ccc(N1)cc3)ccc2 146864
+O1CCOCCSC2=C(SCCOCCOCCSC3=C(SCC1)S/C(=C\1/SC=CS1)/S3)S/C(=C/1\SC=CS1)/S2 148217
+Cc1c2Cc3c(C)cc(c(c3C)Cc3c(C)cc(c(Cc4c(c(Cc1c(cc2C)C)c(C)cc4C)C)c3C)C)C 149580
+C1Oc2cc3OCOc4c5Cc3cc2Cc2c(O1)cc1OCOc3c(Cc1c2)cc1Cc(c5)c(c4)OCOc1c3 150927
+c1ccc2c(c1)N1CN(C2)c2c(C1)c1N3CN(Cc1c1c2CN2CN1Cc1c2cccc1)c1c(C3)cccc1 152277
+c1ccc2c(c1)c1cc3cc4cc5c(cc4cc3cc1c1c2cccc1)c1ccccc1c1c5cccc1 153586
+c1ccc2-c3ccccc3C34C(c2c1)(c1ccccc1-c1c4cccc1)c1ccccc1-c1c3cccc1 154866
+O=P12c3c(Oc4c2cccc4)c2Oc4ccccc4P4(=O)c2c(c3Oc2c1cccc2)Oc1c4cccc1 156147
+O=C1NCC(=O)NCC(=O)O[C@H](C)CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 157437
+O=C1N2CN3[C@H]4[C@H]5N(C3=O)Cc3c(CN5C(=O)N4CN4[C@H]2[C@@H]2N1Cc1ccccc1CN2C4=O)cccc3 158737
+O1[CH-]COCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 160006
+O1CCOCCOc2cccc(c2)OCCOCCOCCOCCOc2cc(OCCOCC1)ccc2 161271
+C[C@H]1OC2=N[C@@H]1C(=O)NCc1scc(n1)C(=O)NCC1=N[C@H](C(=O)NCc3nc(C(=O)NC2)cs3)[C@H](O1)C 162575
+CN1CCc2c3[C@@H]1Cc1cccc(c1)Oc1ccc(cc1)C[C@H]1c4cc(Oc3ccc2)ccc4CCN1C 163861
+O=C1NCC(=O)N2CCC[C@H]2c2scc(n2)C(=O)NCC(=O)N2[C@H](C(=O)NCC3=N[C@H]1[C@@H](C)O3)CCC2 165162
+c1cc2cc(c1)oc1cc3ccccc3cc1oc1cc(oc3c(o2)cc2ccccc2c3)ccc1 166404
+c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]c4[nH]c([CH+]2)cc4)cc3)[n-]1 167659
+[SiH3]C#Cc1c2cc3c(cc2c(c2c1cc1c(c2)c(F)c(c(c1F)F)F)C#C[SiH3])c(F)c(c(c3F)F)F 168888
+[Se]1Cc2cccc(c2)C[Se]Cc2cccc(c2)C[Se]Cc2cc(C[Se]Cc3cc(C1)ccc3)ccc2 170109
+Oc1cc(O)c2cc1Cc1cc(Cc3cc(Cc4cc(C2)c(O)cc4O)c(cc3O)O)c(cc1O)O 171326
+O=C1NCCCCNC(=O)c2cccc(n2)C(=O)NCCCCNC(=O)COc2cc(OC1)ccc2 172535
+O1Cc2cccc(c2)COCc2cccc(c2)COCc2cc(COCc3cc(C1)ccc3)ccc2 173742
+O1BO[B-]2(OB1)Oc1c(-c3c(O2)c2c(cc3)ccc3c2cccc3)ccc2c1c1ccccc1cc2 174959
+N#Cc1c2[C@@H]3c4ccccc4[C@H](c2cc2c1[C@@H]1c4ccccc4[C@H]2c2c1cccc2)c1c3cccc1 176187
+Cl[C@]12C[C@]([C@@H]3[C@H]1C[C@H]1[C@@H](C3)[C@@]3(C[C@@]1(Cl)c1c3nc3c(n1)cccc3)Cl)(c1c2nc2ccccc2n1)Cl 177442
+C[Si]1(C)c2cccc(c2)[Si](C)(C)c2cccc(c2)[Si](c2cc([Si](c3cc1ccc3)(C)C)ccc2)(C)C 178677
+C1=CC2=N/C/1=C\c1ccc([nH]1)/C=c\1/cc/c(=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\2)/cc5)cc4)/C=C3)/[nH]1 179934
+C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 181159
+C1=C=[C-]c2cccc3c2cc2c(cccc2c3)[C-]=C=C=[C-]c2c3cc4c([C-]=1)cccc4cc3ccc2 182384
+c1ccc2c(-c3nc4ccccc4nc3-c3c(C42c2ccccc2-c2c4cccc2)cccc3)c1 183595
+c1cc2ccc1Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(Cc3ccc(C2)cc3)cc1 184771
+c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1n5c1c3c3c4cccc3c3c1c2ccc3 185951
+c1cc2Cc3cccc(c3)Cc3cccc(c3)Cc3cc(Cc4cc(Cc(c1)c2)ccc4)ccc3 187129
+c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 188304
+c1ccc2c(c1)c1cc3cc4c(cc3cc1c1c2cccc1)c1ccccc1c1c4cccc1 189447
+c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cccc2)cc1c(c3)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 190614
+O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1ccncc1)C#Cc1ccncc1 191769
+O=C1N[C@@H]2[C@@H]3N1Cc1c(ccc(c1CN3C(=O)N2)C#Cc1cccnc1)C#Cc1cccnc1 192924
+O=C1NCCNCCNC(=O)c2cccc(n2)C(=O)NCCNCCNC(=O)c2nc1ccc2 194065
+O=C1NC(=O)c2c3c1cc(Cl)c1c3c(c(c2)Cl)c2c3c1c(Cl)cc1c3c(cc2Cl)C(=O)NC1=O 195224
+C1CNCc2cccc3c2SCCSc2c(CNCCN1)cccc2CNCCNCCNC3 196361
+B1Oc2c3cccc2Cc2cccc4c2OBOc2c(Cc5c(O1)c(C3)ccc5)cccc2C4 197506
+O=C1NC(=O)c2cccc(c2)C(=O)NC(=O)c2cc(C(=O)NC(=O)c3cc1ccc3)ccc2 198656
+c1ccc2-c3ccc(-c4ccccc4-c4ccc(/C=C\c5ccc(-c2c1)cc5)cc4)cc3 199770
+c1cc2cc(c1)Cc1cccc3c1OP1Oc4c(C2)cccc4Cc2c(O1)c(C3)ccc2 200849
+[SiH3]C#Cc1c2cc3cc4ccccc4cc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 201933
+[OH2+]c1c2cccc1Cc1cccc(c1[OH2+])Cc1c(c(Cc3c(c(C2)ccc3)[OH2+])ccc1)[OH2+] 203032
+[O-]c1c2cccc1Cc1cccc(c1[O-])Cc1c(c(Cc3c(c(C2)ccc3)[O-])ccc1)[O-] 204121
+[O-]c1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 205201
+[O-][C@@H]1[C@H]2O[C@@]32Cc2cccc(c2)Cc2cccc(Cc4cc(C[C@]5([C@H]1O5)C3=O)ccc4)c2 206304
+Oc1c2cccc1Sc1cccc(c1O)Sc1c(c(Sc3c(c(S2)ccc3)O)ccc1)O 207381
+Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 208462
+Oc1c2c[c-]cc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O 209542
+O=c1[nH]c(=O)c2c1c(C#Cc1ccccc1)c1c(=O)[nH]c(=O)c1c2C#Cc1ccccc1 210629
+O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 211710
+O1Cc2cccc(c2)Cc2cccc(c2)COCc2cc(Cc3cc(C1)ccc3)ccc2 212785
+Cc1cc2cc(c1)Cc1cccc(c1O)Cc1cc(Cc3c(c(C2)ccc3)O)cc(c1)C 213864
+Cc1cc2Cc3cc(C)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(C)c4)c3)C 214945
+C[C@@H]1c2cccc(c2)[C@H](C)c2cccc(c2)[C@@H](c2cc([C@@H](c3cc1ccc3)C)ccc2)C 216043
+CN1CC[C@@]23[C@]41c1cccc5c1c([C@]4(O)[C@@H](C2)c1c(C3=O)cc2c(n1)cccc2)ccc5 217142
+CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)C 218241
+C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cccc2 219306
+C1COCCOc2cccc(c2)OCCOCCOCCOc2cc(OCCO1)ccc2 220373
+Brc1cc2Cc3cc(Br)cc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)cc(Br)c4)c3)Br 221458
+c1ccc2c(c1)c1nc3c4ccccc4c4n3[BH-]3n1c2nc1-c2ccccc2-c([n+]31)n4 222549
+c1ccc2c(c1)c1nc3=[N+]4[BH-]5n1c2n[c+]1[N+]5=c(c2c1cccc2)nc4c1c3cccc1 223610
+c1ccc2c(c1)c1[n-]c3n4[BH-]5n1c2[n-]c1n5c(c2c1cccc2)[n-]c4c1c3cccc1 224669
+c1ccc2c(c1)c1N=c3n4[BH-]5n1c2[N-]c1n5c(c2c1cccc2)N=c4c1c3cccc1 225724
+[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3sc2c1c1c([c-]2C#C[SiH3])cccc1 226784
+Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 227831
+O=C1NC(=O)C2=C1S[C@]13C(=O)NC(=O)[C@]3(S2)[C@H]2c3c([C@]1(Br)c1ccccc21)cccc3 228900
+IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 229947
+IC#Cc1ccc(cc1)C#Cc1c(F)cc(c(c1F)C#Cc1ccc(cc1)C#CI)F 230993
+C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 232087
+C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C 233179
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 234250
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 235321
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 236394
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(O3)OC2=CC=C3[C+]4C2=C(O1)C=CC4=CC=C3 237464
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)O[B@-]1(N3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 238536
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 239609
+C1=CC2=CC=C3C4=C(C=CC(=C1)[C+]24)N[B@-]1(O3)NC2=C3C(=CC=C4[C+]3C(=CC=C4)C=C2)O1 240681
+c1ccc2c(c1)c1cc3c(cc1c1c2cccc1)c1ccccc1c1c3cccc1 241722
+c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1 242731
+c1ccc2c(c1)[C-]=C=C=[C-]c1ccccc1[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 243761
+c1cc2/N=N/c3cccc(c3)Cc3cccc(/N=N/c4cc(Cc(c1)c2)ccc4)c3 244776
+[SiH3]C#Cc1c2ccc3c4c2c(c2c1cccc2)ccc4c(c1c3cccc1)C#C[SiH3] 245795
+[O-]c1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)[O-] 246812
+Oc1c2cccc1Sc1cccc(c1)Sc1c(c(Sc3cc(S2)ccc3)ccc1)O 247821
+Oc1c2cccc1Cc1cccc(c1O)Cc1cc(Cc3cc(C2)ccc3)ccc1 248832
+Oc1c2cccc1Cc1cccc(c1)Cc1c(c(Cc3cc(C2)ccc3)ccc1)O 249841
+O=C1c2cccc(c2)Cc2cccc(c2)C(=O)c2cc(Cc3cc1ccc3)ccc2 250852
+O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 251869
+O=C1N2CNCN1Cc1cccc(n1)CN1C(=O)N(Cc3nc(C2)ccc3)CNC1 252880
+O=C1CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNNC(=O)CNN1 253889
+O1[Si@@H]2O[Si@H]3O[Si@H]4O[Si@H]5O[Si@@H](O2)O[Si@H]2O[Si@@H]1O[Si@@H]1O[Si@H](O[Si@H](O2)O5)O[Si@H](O4)O[Si@H](O3)O1 254968
+Clc1nc2Nc3cccc(c3)Nc3nc(nc(Nc4cc(Nc(n1)n2)ccc4)n3)Cl 255993
+Cc1ccc2c(c1)Cc1cc(C)ccc1OP1(O2)Oc2c(O1)c(Cl)c(c(c2Cl)Cl)Cl 257014
+C[N@@H+]1Cc2ccc([nH]2)Cc2ccc([nH]2)C[N@H+](Cc2[nH]c(Cc3[nH]c(C1)cc3)cc2)C 258053
+C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 259091
+C[C@@H]1c2ccc([nH]2)C(C)(C)c2ccc([nH]2)[C@@H](c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)C 260130
+C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 261182
+C[C@@H]1CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C 262234
+Brc1cc2Cc3cccc(c3)Cc3cc(cc(Cc4cc(Cc(c1)c2)ccc4)c3)Br 263247
+c1ccc2c(c1)c1Cc3c(-c1c1c2cccc1)c1ccccc1c1c3cccc1 264258
+Oc1c2cccc1Cc1cccc(c1)Cc1cc(Cc3cc(C2)ccc3)ccc1 265232
+O=C1c2c3OCCOCCOCCOCCOc4c1c(C(=N)c2ccc3)ccc4 266204
+O=C1[C@@H]2CNC[C@H]1[C@H]1N[C@@H]2c2ccccc2OCCOCCOc2c1cccc2 267191
+N/C(=C\1/C(=O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)/O 268200
+CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CCCC1 269196
+CN1CC(=C)C(=O)[C@@]2(C1)C[C@@H]1[N@@]([C@@]32C(=O)c2c4c3cccc4ccc2)CCCC1 270196
+C1=CS/C(=C/2\c3sc4c(-c5c(/C/4=C\4/SC=CS4)cccc5)c3-c3c2cccc3)/S1 271188
+n1ncc2c(c1)cc1c(c2)cc2c(c1)c1cccc3c1c1c2cccc1cc3 272170
+n1cc2nc(c1)oc1ccccc1oc1nc(oc3c(o2)cccc3)cnc1 273111
+c1ccc2c(c1)[C@@H]1c3c([C@H]2[C@@H]2c4c([C@H]1c1c2cccc1)cccc4)cccc3 274074
+c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275019
+c1ccc2c(-c3cc4c(cc3C2)ccc2c4cc3-c4ccccc4Cc3c2)c1 275964
+c1ccc(cc1)C#Cc1cccc2c1[nH]c1c2ccc2c1[nH]c1c2cccc1 276910
+c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 277851
+c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1 278792
+c1cc2cc(c1)Oc1ncnc(n1)Oc1cc(Oc3nc(O2)ncn3)ccc1 279735
+c1cc2cc(c1)Nc1ncnc(n1)Nc1cc(Nc3nc(N2)ncn3)ccc1 280678
+c1cc2Sc3cccc(c3)Sc3cccc(Sc4cc(Sc(c1)c2)ccc4)c3 281621
+c1cc2Nc3cccc(c3)Nc3cccc(Nc4cc(Nc(c1)c2)ccc4)c3 282568
+c1cc2Cc3cccc(c3)Cc3cccc(Cc4cc(Cc(c1)c2)ccc4)c3 283511
+c1cc2Cc3cccc(c3)Cc3ccc4-c5ccc(Cc(c1)c2)cc5Cc4c3 284455
+[SiH3]C#Cc1c2nc3c(nc2c(c2c1cccc2)C#C[SiH3])c(Cl)c(c(c3Cl)Cl)Cl 285414
+[SiH3]C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[SiH3])F 286373
+[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3] 287326
+[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2[c-]1C#C[SiH3] 288285
+O=[P@]12Oc3ccc4c(c3-c3c(O[P@](=O)(N1)N2)ccc1c3cccc1)cccc4 289243
+O=C1c2cccc3c2Cc2c1cccc2OCCOCCOCCOCCO3 290179
+O=C1NCCOc2ccccc2OCCNC(=O)COc2cc(OC1)ccc2 291116
+O=C1NC(=O)c2c3c1c1ccccc1c1c3c(c3c2cccc3)C(=O)NC1=O 292063
+O=C1C[C@@H]2[C@@]3(O1)[C@@H](O)[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4CC[C@H]3C(O2)(C)C)O)C5)C 293057
+Cc1cc2[nH]c1/C=c/1\[nH]/c(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/cc4C)c(c3)C)/cc1C 294028
+Cc1c(C)c2CC[n+]3c(-c2c2-c4[n+](CCc12)ccc1c4cccc1)cccc3 294979
+C[C@H]1C[C@]2(C[C@H](C(=O)O2)O)C[C@@]2(O1)Oc1cc3COC(=O)c3c(c1C[C@@H]2C)O 295948
+C[C@@H]1c2ccc([nH]2)[C@H](C)c2ccc([nH]2)[C@@H](c2[nH]c([C@@H](c3[nH]c1cc3)C)cc2)C 296926
+CN1CC(=C)C(=O)[C@]2(C1)C[C@H]1[N@]([C@]32C(=O)c2c4c3cccc4ccc2)CSC1 297889
+CC1=C/C/2=C/c3cc(c([nH]3)[CH+]c3[n-]c(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4)cc3C)C 298862
+CC1(C)c2cccc3c2N2c4c1cccc4C(c1c2c(C3(C)C)ccc1)(C)C 299809
+CC1(C)CCc2c(-c3c1cccc3)cc1c(-c3ccccc3C(CC1)(C)C)c2 300756
+CC#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#CC 301695
+c1ccc2c(c1)[nH]c1c2c2[nH]c3c(c2c2c1c1ccccc1[nH]2)cccc3 302646
+c1ccc2c(c1)C=Cc1c(C32c2ccccc2-c2c3cccc2)cccc1 303556
+c1ccc2-c3c(Cc2c1)c1-c2ccccc2Cc1c1-c2c(Cc31)cccc2 304469
+O=C1OC2(c3c1cccc3)c1cc(Cl)c(cc1Oc1c2cc(Cl)c(c1)O)O 305384
+O=C1Nc2cccc(c2)C(=O)Nc2cc(C(=O)Nc3cc1ccc3)ccc2 306297
+O=C1NCc2scc(n2)C(=O)NCc2nc(C(=O)NCc3nc1cs3)cs2 307208
+O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 308158
+O1Cc2cccc(c2)COCc2cccc(COCc3cc(C1)ccc3)c2 309064
+N#CC1=C2[C@H](CCc3c2cccc3)C[C@@]2(C1=N)C(=O)Nc1c2cc(C)cc1 309986
+Clc1ccc2c(c1)cc1c(n2)C[C@H]2C[C@@H]1Cc1c2cc2c(n1)ccc(c2)Cl 310909
+Br[C@@H]1[C@@H]2S[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 311839
+Br[C@@H]1[C@@H]2C[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br 312770
+c1nc2ccc3c4c2c(n1)ccc4c1c2c3ccc3c2c(cc1)ncn3 313681
+c1nc2-c3cc4CCc5cc([C@@]6(n2c1)N=CC=N6)c(CCc3cc4)cc5 314565
+c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2cccnc2cc1 315440
+c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1 316315
+c1ccc2c(c1)c1c(s2)[cH-]c2c1cc1[cH-]c3c(c1c2)c1c(s3)cccc1 317204
+c1ccc2c(c1)c1[cH-]c3c(c1s2)cc1c(c3)c2sc3c(c2[cH-]1)cccc3 318095
+c1ccc2c(c1)/[C-]=[C-]\c1ccccc1[C-]=C=C=[C-]c1c(/[C-]=[C-]\2)cccc1 318995
+c1ccc2c(-c3ccc4n3[SiH-]3(O2)Oc2ccccc2-c2n3c([CH+]4)cc2)c1 319885
+c1cc2[nH]c(=c3[nH]c4cccc5c4c([nH]3)ccc5)[nH]c3c2c(c1)ccc3 320776
+[nH+]1cc2ccc3c4c2c(c1)ccc4c1c2c3ccc3c2c(cc1)c[nH+]c3 321661
+[SiH3]C#Cc1c2cc3sccc3cc2c(c2c1cc1ccsc1c2)C#C[SiH3] 322544
+O=C1NC(=O)c2c3c1c1sccc1c1c3c(c3c2ccs3)C(=O)NC1=O 323429
+O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1Cc1ccccc1CN2C3=O 324313
+N1CCOc2ccccc2OCCNCCOc2c(OCC1)cccc2 325180
+Fc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)F 326069
+Clc1ccc2c(c1)[C@]1(C[C@@H]([C@]3(C1)C(=O)Nc1c3cc(Cl)cc1)O)C(=O)N2 326967
+C\1=C\c2ccc(s2)[CH+]c2ccc(s2)/C=C\c2sc([CH+]c3sc1cc3)cc2 327858
+C[C@]12[C@@]3(C)c4c([C@]2(C)c2c([C@]1(C)c1c3cccc1)cccc2)cccc4 328756
+CC1(C)c2cccc3c2B2c4c1cccc4C(c1c2c(C3)ccc1)(C)C 329635
+CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCC1)C)C 330546
+c1ccc2c(c1)nc1c(c2)C[C@H]2C[C@@H]1Cc1c2nc2c(c1)cccc2 331431
+c1ccc2c(c1)cc1c(c2)O[B-]2(O1)Oc1c(O2)cc2c(c1)cccc2 332282
+c1ccc2c(c1)cc1c(c2)OC2(O1)Oc1c(O2)cc2c(c1)cccc2 333130
+c1ccc2c(c1)CN1[SiH-]3(O2)Oc2ccccc2C=[N+]3c2c1cccc2 333981
+c1ccc2-c3c([Si]4(c2c1)c1ccccc1-c1c4cccc1)cccc3 334829
+c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3 335674
+c1cc2n3c1[CH+]c1ccc4n1[SiH2-2]13n3c([CH+]2)ccc3[CH+]c2n1c([CH+]4)cc2 336543
+[SiH3]C#Cc1c2cc3ccccc3cc2cc2c1cc1ccccc1c2 337386
+[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)c1c([c-]3C#C[SiH3])cccc1 338245
+S1Cc2cccc(c2)Cc2cccc(c2)CSCc2cc(C1)ccc2 339088
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O 339935
+Oc1ccc2c(c1)Oc1c(C32NC(=O)c2c3cccc2)ccc(c1)O 340780
+Oc1cc2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3Cc2c(c1)O)CC4(C)C 341642
+O=[P@@H]1Oc2cccc(c2)[C@H](C)c2ccc([C@@H](c3cc(O1)ccc3)C)[nH]2 342504
+O=[P@@H]1Oc2cccc(c2)[C@@H](C)c2ccc([C@H](c3cc(O1)ccc3)C)[nH]2 343367
+O=C1c2ccccc2C[C@@]21CCN(C12C(=O)c2c(C1=O)cccc2)C 344217
+O=C1NC(=O)c2c3c1ccc1c3c(cc2)c2c3c1cccc3ccc2 345061
+O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@]([C@H]1C4)C3 345934
+O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3 346809
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C 347679
+O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@@H]2O[Si@H](O3)O[Si@H](O4)O[Si@H](O1)O2 348580
+F[B-]1(F)n2cc3c(c2-c2c4n1c1ccccc1c4ccc2)cccc3 349436
+Cc1ccc2c(c1)C1(NC(=O)c3c1cccc3)c1c(O2)ccc(c1)C 350283
+Cc1ccc2c(c1)C(C)(C)CC1(O2)Oc2ccc(cc2C(C1)(C)C)C 351131
+Cc1cc2ccccc2c2c1o[pH]oc1c2c2ccccc2cc1C 351970
+CN1c2ccccc2C([C@@]21C=Nc1c(O2)ccc2c1cccc2)(C)C 352818
+CN1Cc2c3OCOc3ccc2-c2c1c1cc3OCOc3cc1cc2 353657
+CN1CC[C@@]2([C@@]31C(=O)Nc1c3cccc1)Cc1ccccc1OC2=O 354507
+CC1=C2[C@@H](O)C(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 355387
+c1ccc2c(c1)/[C-]=[C-]\c1ccccc1/[C-]=[C-]/c1c(/[C-]=[C-]\2)cccc1 356251
+c1ccc2-c3ccccc3-c3c(-c4c(-c2c1)cccc4)cccc3 357062
+c1cc2oc1/C=c\1/cc/c(=C/c3ccc(/C=c/4\o/c(=C\2)/cc4)o3)/o1 357887
+c1cc2[nH]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[nH]1 358724
+c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc(Cc3[nH]c(C2)cc3)[nH]1 359545
+c1cc2[nH]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[nH]3)/[nH]1 360382
+c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc([CH+]c3[nH]c([CH+]2)cc3)[n-]1 361219
+c1cc2[n-]c1[CH+]c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 362056
+c1cc2[n-]c1[CH+]c1ccc([nH]1)/C=c\1/cc/c(=C/c3[nH]c([CH+]2)cc3)/[n-]1 362893
+c1cc2[n-]c1[CH+]c1ccc([n-]1)[CH+]c1ccc([CH+]c3[n-]c([CH+]2)cc3)[n-]1 363730
+c1cc2[n-]c1/C=c\1/cc/c(=C/c3ccc(/C=c/4\[nH]/c(=C\2)/cc4)[n-]3)/[nH]1 364567
+c1cc2[n-]c1/C=c\1/cc/c(=C/C3=N/C(=C\C4=[NH+]/C(=C\2)/C=C4)/C=C3)/[nH]1 365406
+c1c/c/2=C/c3ccc([nH]3)[CH+]c3[nH]c([CH+]c4[nH]c(/C=c/1\[nH]2)cc4)cc3 366243
+c1c/c/2=C/c3ccc([nH]3)/C=c/3\[n-]/c(=C\c4[nH]c(/C=c/1\[n-]2)cc4)/cc3 367080
+[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cccc2)C#C[SiH3] 367895
+[Se]=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 368709
+P1Oc2ccc3c(c2Sc2c(O1)ccc1c2cccc1)cccc3 369518
+O[C@H]1CCC([C@@H]2[C@]31CO[C@@]1([C@H]2OC(=O)[C@@]21[C@H]3CCC[C@H]2O)O)(C)C 370364
+O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C)O 371211
+O=c1c2cc3[nH]c4ccccc4c(=O)c3cc2[nH]c2c1cccc2 372024
+O=P1Oc2ccc3c(c2-c2c(O1)ccc1c2cccc1)cccc3 372833
+O=C1c2ccccc2C2=C1C=CCC12C(=O)c2c(C1=O)cccc2 373646
+O=C1NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1 374457
+O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@H]2O)C)C)C 375304
+O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@H]2OCO1)C)C 376152
+N=c1c2cc3[nH]c4ccccc4c(=N)c3cc2[nH]c2c1cccc2 376965
+N#CC1=C2NC(=O)c3c(N2C2=C(C1)C(=O)CC(C2)(C)C)cccc3 377783
+N#CC(=c1c2ccccc2c(=C(C#N)C#N)c2c1cccc2)C#N 378594
+F[B-]1(F)[NH+]=Cc2c(O1)c1C=[NH+][B-](Oc1c1c2O[B-](F)(F)[NH+]=C1)(F)F 379431
+C[C@@H]1C[C@@H](C)C[C@@H](C)C(=O)OC[C@@]([C@@H]([C@H](C(=O)[C@@H](C1)C)C)O)(C)O 380279
+CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1C[C@@H]3O)C 381119
+C=c1c2cc3ccccc3cc2c(=C)c2c1cc1ccccc1c2 381926
+C1CC2=N/C/1=C\c1ccc([nH]1)[CH+]C1=N/C(=C\c3[nH]c([CH+]2)cc3)/CC1 382759
+C1=CC2=N/C/1=C\c1ccc([nH]1)[CH+]c1ccc(/C=c/3\[nH]/c(=C\2)/cc3)[n-]1 383595
+c1ccc2c(c1)c1cccc3c1[n+]1c2c[cH-]c1c1c3cccc1 384408
+c1ccc2c(-c3nc4ccccc4nc3-c3c(N2)cccc3)c1 385184
+c1cc2[n-]c1[CH+]c1ccc(-c3ccc([CH+]c4[nH]c([CH+]2)cc4)[nH]3)[nH]1 385985
+[pH]1oc2ccc3c(c2c2c(o1)ccc1c2cccc1)cccc3 386762
+O[C@@H]1C[C@@H]2[C@@]3(C)CCCC([C@@H]3CC[C@]2([C@]2([C@H]1CCC2)C)C)(C)C 387570
+O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 388373
+O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3 389153
+O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 389928
+O=C1NCC(=O)OC/C=C/COC(=O)N2[C@H](C(=O)NC1)CCC2 390711
+O=C1NC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 391484
+O=C1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CCC2)C 392288
+O=C1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CCC2)C)C 393087
+O=C1CC2=C(c3c(N1)ccc(c3)F)C(=O)c1c(C2=O)cccc1 393869
+O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1)C 394680
+N=C1c2ccccc2[N+]2=C1c1[nH]c3c(c1N[B-]2(F)F)cccc3 395465
+N=C1SC2(c3c1cccc3)c1ccccc1Oc1c2cccc1 396238
+FC1(F)C(F)(F)C2=C3C=CS[C@@]3([C@@]3(C(=C2C1(F)F)C=CS3)C)C 397033
+Clc1ccc2c(c1)[C@]1(CCCc3c1[nH]c1c3cccc1)C(=O)N2 397819
+Cc1ccc2c(-c3cccc4-c5c(O[BH-](O2)[n+]34)ccc(c5)C)c1 398607
+Cc1cc2O[C@@]3(c4c2c(c1)ccc4O)NC(=O)c1c3cccc1 399388
+C[Si]1(C)C(=CC=C1C#Cc1ccccc1)C#Cc1ccccc1 400165
+C[C@H]1C[C@@H]2[C@](C1)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)O 400975
+C[C@@H]1CCC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)CCC2)C)C 401776
+CC1=C2CC(=O)[C@]3([C@H](C[C@](CC1)(C2(C)C)O)[C@@H]1CO[C@@H]1CC3)C 402578
+C=C1CCC(=O)C(C)(C)/C=C/[C@H](C(=O)[C@@H]2[C@@H](C1)C[C@](C2)(C)O)C 403381
+c1sc2c(c1)c1ccsc1c1c2c2sccc2c2c1scc2 404154
+c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1 404897
+c1ccc2c(c1)nc1c(n2)c2ccccc2c2c1cccc2 405638
+c1ccc2c(c1)nc1-c3c(OCc1c2)ccc1c3cccc1 406380
+c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2cccc1 407121
+c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 407866
+c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1 408611
+c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1 409352
+c1ccc2c(c1)[C@@H]1[C@@H]3[C@H]2c2ccccc2[C@@H]3c2c1cccc2 410112
+c1ccc2c(c1)Nc1c(N2)c2ccccc2c2c1cccc2 410853
+c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 411592
+c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 412331
+c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccccc1 413070
+c1ccc(cc1)C#Cc1c2ccccc2cc2c1cccc2 413808
+c1ccc(c(c1)C#Cc1ccccc1)C#Cc1ccccc1 414547
+c1cc2ccc3c4c2c(c1)[o+]c1c4c2c([o+]3)cccc2cc1 415296
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+c1cc(C#Cc2ccccc2)[nH+]c(c1)C#Cc1ccccc1 419785
+[OH2+][C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2(C1=CCC2)C)C 420549
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC(=C)C2=O)C)C1)C 421319
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)O)C 422102
+O=P1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3 422843
+O=C1c2ccccc2[C@@H](/C/1=C\1/[C@H](O)c2c(C1=O)cccc2)O 423601
+O=C1c2ccccc2O[C@@H]2[C@H]1[C@@H]1[C@H]2Oc2c(C1=O)cccc2 424360
+O=C1[C@H](O)[C@@H]2[C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1 425121
+O=C1C[C@@]2([C@@]34N1CCC[C@@H]3CCC(=O)N4c1c2cccc1)O 425877
+O=C1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CCC2)C)C 426650
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)C2=O)C)C 427417
+O=C1CC[C@H]2CCCN3[C@]2(C(=CC3=O)c2c(N1)cccc2)O 428168
+O=C1CC[C@@H]2[C@]34N1CC[C@]14c4ccccc4N([C@H]1[C@H](O3)C2)C 428931
+O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@H]2O)C)C 429706
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+C\1=C\Nc2ccccc2/N=C/C=C\Nc2c(/N=C1)cccc2 434171
+CN1Cc2ccccc2-c2c1c1cc3OCOc3cc1cc2 434909
+CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 435672
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+CC1(C)[C@H]2OBO[C@H]2c2c1cc1[C@@H]3OBO[C@@H]3C(c1c2)(C)C 437206
+CC1(C)[C@@H]2OBO[C@@H]2c2c1cc1[C@H]3OBO[C@H]3C(c1c2)(C)C 437967
+CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 438734
+C1OCCOc2ccccc2OCCOCCOCCOC1 439465
+C1COc2ccccc2OCCCOc2c(OC1)cccc2 440200
+C1CNc2ccc(cc2)NCCCNc2ccc(NC1)cc2 440937
+C1/N=C/c2ccccc2NCC/N=C/c2c(NC1)cccc2 441678
+Brc1cccc2c1C(C)(C)[C@]1(N2C)C=Cc2c(O1)cccc2 442426
+Brc1cccc2c1C(C)(C)[C@@]1(N2C)C=Cc2c(O1)cccc2 443176
+c1ccc2c(c1)Cc1ccccc1Cc1c(C2)cccc1 443915
+c1ccc2-c3cccc4-c5c(O[BH-](Oc2c1)[n+]34)cccc5 444632
+c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 445338
+c1ccc(cc1)C#Cc1ccc(s1)C#Cc1ccccc1 446045
+c1cc2n(c1)[SiH2-2]13[N+](=C2)c2c([N+]3=Cc3n1ccc3)cccc2 446773
+c1cc2[nH]c3ccccc3[c+]3c2c(c1)[nH]c1c3cccc1 447489
+O[P@@]1(=O)Oc2cc3ccccc3cc2-c2c(O1)cccc2 448201
+O[C@H]1C[C@H]2CCN3[C@H]2[C@]2([C@@H]1N(C)c1c2cccc1)CC3=O 448931
+O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)O)C1)C 449670
+O[C@@H]1C[C@@H]2C=CC[N@@]3[C@@H]2[C@@]2([C@H]1N(C)c1c2cccc1)CC3 450406
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)O)C 451151
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2)C)C 451895
+O=c1[nH]c(=O)c2c1c1c(=O)[nH]c(=O)c1c1c2c(=O)[nH]c1=O 452620
+O=C1[C@H]2C[C@H]3C([C@@H]1C(=O)[C@]1(C2=O)CCC([C@H]1C3)(C)C)(C)C 453357
+O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 454085
+O=C1NC(=O)c2c1cc1-c3cccc4c3c(-c1c2)ccc4 454797
+O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 455525
+O=C1NC(=O)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3)C 456255
+O=C1N2Cc3ccccc3CN3[C@H]2[C@@H]2N1COCN2C3=O 456970
+O=C1C[C@@H]2C[C@H](N1)c1c(C32SCCS3)[nH]c2c1cccc2 457691
+O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C 458427
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2O1)C)C 459168
+O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[NH2+]CC3)ccc1O)O 459898
+O=C1CC(C)(C)CC2=C1Cc1c(O2)ccc2c1cccc2 460608
+O=C1CC(C)(C)CC2=C1CC1=C(N2)c2c(C1=O)cccc2 461322
+NN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C2)(C)C 462038
+N#C[C+]1c2ccnc[n+]2[B-]([n+]2c1sc1c2cccc1)(F)F 462757
+FC1=C(F)C(=C(C2=c3c(=[BH-][C+]12)c(F)c(c(c3F)F)F)F)F 463483
+C[C@@H]1CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2)C)C 464220
+C[C@@H]1C2=C(NC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C 464941
+CN1c2ccccc2C([C@@]21C=Cc1c(O2)cccc1)(C)C 465654
+CC1(C)CC2(c3c1cccc3)CC(c1c2cccc1)(C)C 466364
+C=C1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 467097
+C1Oc2c(O1)cc1-c3cc4ccccc4c[n+]3CCc1c2 467807
+C1C=C2CCC[N@@]3[C@@H]2[C@H](C1)c1[nH]c2c(c1CC3)cccc2 468532
+C/C=C\1/C(=O)C=C2[C@](C1=O)(C)c1c(O2)cc(c(c1O)C)O 469254
+Brc1ccc2c(c1)[C@H]1CN3[C@@H]([C@H]1CO2)Sc1c3cccc1 469976
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+c1ccc2c(c1)oc1c2cc2c(c1)[nH]c1c2cccc1 471368
+c1ccc2c(c1)c1cc3[nH]c4c(c3cc1[nH]2)cccc4 472049
+c1ccc2c(c1)[C@@H]1c3c([C@H]2c2c1cnnc2)cccc3 472733
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+c1ccc2c(c1)[C@@H]1OO[C@H]2c2c1cc1c(c2)cccc1 474101
+c1ccc2c(c1)[C-]=C=C=[C-]c1c([C-]=C=C=[C-]2)cccc1 474790
+c1ccc2c(c1)O[B-]1(O2)n2cccc2[CH+]c2n1ccc2 475472
+c1ccc2c(-c3cc4Cc5c(-c4cc3C2)cccc5)c1 476149
+c1ccc(cc1)C#CC#CC#CC#Cc1ccccc1 476820
+c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 477493
+c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4 478168
+[SiH3]C#Cc1c2ccccc2c(c2c1cccc2)C#C[SiH3] 478851
+Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 479548
+O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 480251
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 480951
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 481656
+O=C1c2ccccc2[C@](c2c1ccc1c2nc[nH]1)(C)O 482336
+O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 483014
+O=C1c2ccccc2C/C/1=C\1/Cc2c(C1=O)cccc2 483692
+O=C1c2ccccc2C(=O)c2c1c1[nH]c(=O)[nH]c1cc2 484374
+O=C1c2cccc3c2c([C@]21CC[C@H]1[N@@]2CCC1)ccc3 485059
+O=C1[C@@H]2[C@@H]3C(=O)c4c([C@@H]3[C@@H]2c2c1cccc2)cccc4 485756
+O=C1O[C@H]2[C@@H](C1)[C@](C)(O)[C@H]1[C@@]3(CC2)C[C@@H](CC1)[C@H](C3)C 486467
+O=C1OCCOC(=O)c2c(-c3c1cccc3)cccc2 487141
+O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3 487838
+O=C1Nc2c(/C/1=C/1\C(=O)Nc3c1cccc3)cccc2 488518
+O=C1NCCSSCCC(=O)N2[C@H](C(=O)NC1)CCC2 489196
+O=C1NC(=O)c2c3c1ccc1c3c(cc2)C(=O)NC1=O 489877
+O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 490577
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 491274
+O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2 491968
+O=C1CC(C)(C)CC2=C1CC1=C(O2)CC(CC1=O)(C)C 492649
+O=C1CC(C)(C)CC2=C1CC1=C(N2)CC(CC1=O)(C)C 493330
+O=C1CC(C)(C)CC(=O)C21CNc1c(C2)c(=O)[nH]cn1 494013
+O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C)C 494711
+O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3c(O)ccc1)C 495399
+O=C1C(=O)c2ccccc2-c2c1cc1c(C)n[nH]c1n2 496078
+O1[Si@@H]2O[Si@@H]3O[Si@@H]4O[Si@H]1O[Si@@H]1O[Si@H](O2)O[Si@H](O3)O[Si@@H](O1)O4 496800
+O1[C@@H]2[C@@H]3[C@H]([C@H]1c1c2cccc1)[C@@H]1O[C@H]3c2c1cccc2 497510
+N=C1C[C@@H]2[C@@H]([C@@]3([C@@H]1CCCC3)C)CC[C@]1([C@H]2CCC1)C 498212
+N1=[PH2]N=P2(N=[PH2]1)Oc1ccccc1-c1c(O2)cccc1 498897
+N#CC1=C2Cc3ccccc3C=C2C(C1=O)(C#N)C#N 499577
+F[B-]1(F)n2c(cc3c2ccs3)[N-]c2n1c1ccsc1c2 500258
+F[B-]1(F)n2c(cc3c2cco3)[CH+]c2n1c1ccoc1c2 500942
+Clc1ccc2c(c1)C[C@H]1[C@@H](O2)[C@@H](O)c2c(C1)cccc2 501634
+Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2)C)C1)C 502336
+Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)(O2)[O-] 503016
+Cc1ccc2c(c1)CN1CCN2Cc2c1ccc(c2)C 503690
+Cc1ccc(c2-c3c4c(-c12)c(C)ccc4ccc3C)C 504367
+Cc1cc(=O)c2c(o1)cc1c(c2O)[C@@H](O)[C@@H]2[C@H](C1=O)O2 505062
+Cc1c(I)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1C)I)C)C 505750
+C[Si]1(C)[Si@@H]2[Si](C)(C)[Si]([Si@H]([Si]1(C)C)[Si]([Si]2(C)C)(C)C)(C)C 506466
+C[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 507176
+C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CCC2)C 507872
+C[C@H]1CC[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3 508577
+C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C 509279
+C[C@H]1CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=N)C1)C)C 509981
+C[C@H]1CCCC(=O)N(C)/C=C\CC[C@@H](C(=O)OCC1)C 510666
+CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)ccc1 511363
+CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2 512048
+CC1(C)c2ccccc2N[C@]21C=Cc1c(O2)cccc1 512725
+C=C1C(=O)O[C@H]2[C@H]1C[C@]1(O)O[C@@H](C[C@H]1C)C[C@](C2)(C)O 513427
+Brc1ccc2c(c1)c1ccccc1c1c2ccc(c1)Br 514102
+Brc1c(Br)c(c2n1[B-](F)(F)n1c([CH+]2)c(c(c1Br)Br)Br)Br 514798
+c1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]3[C@H]1C[C@H](C2)CC3 515498
+c1ccc2c(c1)[C@@H]1[NH+]=C3[C@@]2(SC=C3)c2c1cccc2 516155
+c1cc2n3c1[CH+]c1ccc4n1[BH-]3n1c([CH+]2)ccc1[CH+]4 516814
+c1cc2ccc3c4c2c(c1)c1O[BH2-]Oc1c4ccc3 517459
+c1cc2c(s1)c1sc3c(c1cc2)ccc1c3scc1 518101
+c1cc2Cc3c4c2c(c1)c1ccccc1c4ccc3 518744
+c1cc2-c3ccccc3C3c2c(-c2ccccc32)c1 519386
+Oc1ccc2c(c1)c1c([nH]2)ccc2c1C(=O)NC2=O 520033
+Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 520690
+Oc1cc2OC(C)(C)C=Cc2c2c1C=CC(O2)(C)C 521334
+O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 521992
+O[C@@H]1[C@@H]2O[C@H](C)[C@H](O[C@H]2C[C@@H]2[C@@H]1O[C@@H](C)[C@@H](O2)C)C 522676
+O=c1c2ccccc2cc2n1ccc1c2cccc1 523313
+O=c1c2=CCCNn2c2=NCc3c(Cn12)cccc3 523954
+O=S1(=O)N[C@@]2(c3c1cccc3)CCc1c2cccc1 524600
+O=C1c2ccccc2[C@]2(N1CCc1c2cccc1)O 525243
+O=C1c2ccccc2[C@@]2(N1CCc1c2cccc1)O 525886
+O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]cn1 526529
+O=C1OP2(c3c1cccc3)OC(=O)c1c2cccc1 527171
+O=C1OC(C)(C)OC(=O)C21CCC1(CC2)OCCO1 527816
+O=C1Nc2c(/C/1=C/C#Cc1ccccc1)cccc2 528458
+O=C1NC(=O)c2c1cc1SC(=C3SC=CS3)Sc1c2 529102
+O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC[C@@H]1[C@]([C@@H](C2)O)(C)O1 529781
+O=C1CC[N@]2N1CC1(C2)C(=O)c2c(C1=O)cccc2 530429
+O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 531084
+O=C1C=C[C@H]2[C@]3(C1)CCN([C@H]2Cc1c3cccc1)C 531737
+O=C1C=C2OC(C)(C)CC[C@@]32C(=O)[C@H]1C(C)(C)CC3 532392
+O1CCOCCOc2c(OCCOCC1)cccc2 533026
+O1CCOCCO[P@@H]2=N[PH2]=N[P@@H](=N2)OCCOCC1 533677
+NC1=NC2(CO1)c1ccccc1Oc1c2cccc1 534319
+N1C[C@@H]2[C@H](C1)[C@@H]1c3c([C@H]2c2c1cccc2)cccc3 534979
+N#Cc1cnc2-c3[nH]c4c(c3CCc2c1)cccc4 535622
+N#Cc1c(N)c(C#N)cc2c1-c1ccccc1CC2 536263
+N#CC1(C#N)[C@@H]2C[C@H](C1(C#N)C#N)c1c2cccc1 536916
+Fc1c(C#Cc2ccncc2)c(F)c(c(c1F)F)F 537557
+F[B-]1(F)Nc2ccccc2-c2[n+]1c1ccccc1o2 538202
+ClP1(=NP2(=NP(=N1)(Cl)Cl)NCc1c(O2)cccc1)Cl 538853
+Cc1nc2sc3c(c2c2c1c(=O)[nH]cn2)CCCC3 539504
+Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)O2 540146
+Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C 540787
+Cc1cc(c2n1[B-](F)(F)n1c([C+]2C)c(cc1C)C)C 541437
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 542083
+Cc1c(C)ccc2c1c1c(ccc(c1C)C)o[pH]o2 542726
+C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CC[C@H]3[C@]1(CC2)C3 543397
+C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 544057
+C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 544719
+C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C 545382
+C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2 546043
+C[C@H]1CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C 546711
+C[C@@]12CCC[C@@H]2[C@@H]2[C@@H](CC1)[C@]1(C)CCCCC1=CC2 547374
+C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4OC[C@@H]2C)C 548045
+CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CC=C4)ccc1 548703
+CN1CCOCc2c(-c3c(C1)cccc3)cccc2 549342
+CC1=CCC[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)[C@@]2(O1)[C@H](C)COC2=O 550013
+C=C1CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@@]2(C)COC(O1)(C)C 550675
+C1C[C@@H]2CCn3c4[C@@H]2[N@@](C1)CCc4c1c3cccc1 551329
+c1cnc2c(n1)c1nccnc1c1c2nccn1 551966
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+c1ccc2c(c1)ccc1c2c2ccccc2cc1 553178
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+c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2 554394
+c1ccc2c(c1)c1ccccc1c1c2cccc1 554999
+c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 555606
+c1ccc2c(c1)[C@@H]1CNc3c([C@H]1CN2)cccc3 556222
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+c1ccc2c(c1)O[C@@]1(CC2)Cc2c(O1)cccc2 557445
+c1ccc2c(c1)O[BH-]1[BH-](O2)Oc2c(O1)cccc2 558062
+c1ccc2-c3nc4ccccc4cc3CCc2c1 558666
+c1ccc2-c3[nH]c4c(c3CC=Nc2c1)cccc4 559276
+c1ccc(cc1)C#Cc1ccc2c(c1)cccc2 559882
+[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[Si@@H]1O[SiH2]O[Si@H](O2)O[SiH2]O1 560529
+[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1 561144
+Oc1cccc2c1C(=O)c1c(C2=O)cccc1O 561751
+Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)cco2 562360
+O[C@@H]1c2ccccc2N2[C@@]3([C@H]1C=CO3)CCC2=O 562980
+OCC#CC(=C(C#CCO)C#CCO)C#CCO 563584
+O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3 564192
+O=c1ccc2c(o1)c1C=CC(Oc1cc2O)(C)C 564801
+O=[N+]1C(C)(C)C=C(C1(C)C)C#Cc1ccccc1 565414
+O=C1c2ccccc2[C@@H]2C1=Cc1ccccc1O2 566024
+O=C1c2ccccc2C(=O)C21CC[C@H]1[N@@]2CCC1 566639
+O=C1c2ccccc2-c2c1c1ccccc1cc2 567244
+O=C1OC[C@@]23C(=C1)C[C@@]1(C=C2)C(=CC(=O)OC1)C3 567868
+O=C1OCC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C 568487
+O=C1NCC21c1ccccc1Oc1c2cccc1 569091
+O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl 569730
+O=C1N(C)c2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 570355
+O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/[C@@H](C2)O)\C 570989
+O=C1C[C@@H]2[C@@H](O1)[C@@H]1O[C@@]1(C)CC/C=C(/[C@H](C2)O)\C 571626
+O=C1CO[C@]2(CN1)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C 572249
+O=C1CCC[C@]2([C@H]1[C@@]1(C)CCOC(=O)[C@@H]1CC2)C 572874
+O=C1CCC[C@H]2N1CCc1c2[nH]c2c1cccc2 573485
+O=C1CCC[C@H]2N1CC[C@@]12CNc2c1cccc2 574097
+O=C1CCC[C@@H]2N1CCc1c2[nH]c2c1cccc2 574709
+O=C1CC(C)(C)CC(=O)C21CNc1c(C2)cn[nH]1 575323
+O=C1C=C[C@]2([C@@H](C1)C)Oc1c(C2=O)cccc1Cl 575942
+O1CCOCCOCCOCCOCCOCC1 576540
+N=C1C(=N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 577158
+N1CCOCCOCCOCCOCCOCC1 577755
+N#Cc1c(C#N)ccc2c1[n-]c1[n+]2cccc1C 578366
+N#CC1=C(N)Oc2c(C1)c(=O)oc1c2cccc1 578976
+N#CC(=C1c2ccccc2-c2c1cccc2)C#N 579583
+Ic1c[n+]2c3ccccc3[nH]c2c2c1cccc2 580192
+Fc1cc(F)c(c(c1F)[I-2][H][n+]1ccccc1)F 580807
+Fc1c(F)cc(c(c1C#Cc1ccccc1)F)F 581414
+F[B-]1(F)n2cccc2[CH+]c2n1c1ccccc1c2 582026
+F[B-]1(F)n2cc(c(c2[CH-]c2n1cc(c2C)C)C)C 582642
+F[B-]1(F)n2c(Cl)c(cc2[CH+]c2n1c(Cl)c(c2)Cl)Cl 583264
+F[B-]1(F)n2c(Br)c(cc2[CH+]c2n1c(Br)c(c2)Br)Br 583890
+FC1(F)c2ccc3c(c2C(C1(F)F)(F)F)ccs3 584505
+Cn1c2nc3ccccc3cc2c(=O)n(c1=O)C 585113
+Cn1c2Oc3ccccc3Cc2c(=O)n(c1=O)C 585720
+Cl[SiH-2]12(Oc3[n+](O2)cccc3)Oc2[n+](O1)cccc2 586342
+Cc1nc2cc[n-][n+]2c2-c3c(CCc12)cccc3 586956
+Cc1n[nH]c2c1cc1CCc3c(-c1n2)cccc3 587565
+Cc1n[nH]c2c1cc1-c3ccccc3CCc1n2 588172
+Cc1ccc2c3c1-c1cnncc1-c3c(cc2)C 588779
+Cc1ccc2c(c1)cc1c(n2)[nH]c2c1cccc2 589389
+Cc1ccc2c(c1)CN1CN2Cc2c1cccc2 589994
+Cc1cc2nc3-c([nH]c2cc1C)nc(=O)[nH]c3=O 590608
+Cc1cc(c2n1[BH-](F)n1c(C)cc(c1[C+]2C)C)C 591224
+Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)c(cc1C)C)C 591842
+Cc1cc(c2n1[B-](F)(F)n1c([CH+]2)c(cc1C)C)C 592460
+Cc1c2CCc3c(-c2nc2[n+]1[n-]cc2)cccc3 593072
+C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 593687
+C[Si](C#Cc1ccc(cc1)C#C[Si](C)(C)C)(C)C 594304
+C[C@]12c3ccc4[C@@]2(C)c(ccc1ccc3)ccc4 594920
+C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)c1ccccc1CC2 595540
+C[C@H]1CC[C@]23[C@H](C1)C(C)(C)CCC[C@]2(C3(Cl)Cl)C 596167
+C[C@H]1CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](CC1)C=C3)C 596800
+C[C@@H]1Oc2ccccc2-c2c(O[C@H]1C)cccc2 597413
+C[C@@H]1CCC[N@@H+]2[C@@H]1c1oc3c(c1CC2)cccc3 598034
+CN1c2ccccc2N2[PH2]1N(C)c1c2cccc1 598643
+CN1CC[C@@H]2[C@H]1c1c(OC2)ccc2c1cccc2 599258
+CN1CCOCc2c(-c3c(C1)cccc3)csc2 599864
+CN1CCC[C@]21C(=O)c1c3c2cccc3ccc1 600474
+CC1c2cc(C)ccc2N(c2c1cc(C)cc2)C 601081
+CC1=[N+]2C(=Cc3n([B-]2(F)F)c(C)cc3C)C(=C1)C 601701
+CC1=Cc2cc(C)c3c([n+]2[B-](O1)(F)F)nccc3 602317
+CC1(C)COC2=[N+]1[BH-]1CC[BH-]2C2=[N+]1C(C)(C)CO2 602942
+CC(C#Cc1cccc(c1)C#CC(O)(C)C)(O)C 603551
+C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@]5(C2)[C@H]3[C@@H]2[C@H](C4)[C@H]1C[C@H](C5)C2 604214
+C1NCCOCCOCCNCCOCCOC1 604811
+C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2 605427
+C1=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=C=C[C-]=1 606062
+C1=CSC(=C2c3cccnc3-c3c2cccn3)S1 606670
+C1=CSC(=C2Sc3c(S2)cc2c(c3)nccn2)S1 607283
+C1=CS/C(=C\2/SC3=C(S2)S/C(=C/2\SC=CS2)/S3)/S1 607909
+C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 608551
+Brc1c2cccc3c2c2c(c1Br)cccc2cc3 609158
+c1ccc2c(n1)c1ncccc1c1c2[nH]cn1 609767
+c1ccc2c(c1)nc1c(n2)[nH]c2c1cccc2 610344
+c1ccc2c(c1)ccc1c2[cH-]c2[n+]1cccc2 610923
+c1ccc2c(c1)cc1c(c2)sc2c1cccc2 611497
+c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2 612075
+c1ccc2c(c1)c1ccccc1c1c2c[nH]c1 612650
+c1ccc2c(c1)c1ccccc1c1c2[nH]cn1 613225
+c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3 613802
+c1ccc2c(c1)P1(OC2)OCc2c1cccc2 614376
+c1ccc2c(c1)O[B-]1(O2)Oc2c(O1)cccc2 614956
+c1ccc2c(c1)N1CN(C2)c2c(C1)cccc2 615532
+c1ccc2c(c1)C=[N+]1[BH-](O2)Oc2c1cccc2 616114
+c1ccc2c(-c3cc4cccc[n+]4cc3C2)c1 616690
+c1ccc2[n+](c1)O[SiH2-2]1(O2)Oc2[n+](O1)cccc2 617279
+c1ccc2-c3sc4c([n+]3[BH2-]Oc2c1)cccc4 617861
+c1ccc2-c3oc4c([n+]3[BH2-]Oc2c1)cccc4 618443
+c1ccc2-c3nc4c(n3CNc2c1)cccc4 619016
+c1ccc2-c3cc4c(n3CCc2c1)cccc4 619589
+c1ccc(cc1)[I+]c1ccc2c(c1)cccc2 620164
+c1ccc(cc1)C#Cc1cccc2c1nsn2 620736
+c1ccc(cc1)C#C[SiH2]C#Cc1ccccc1 621312
+c1cc2c(s1)c1c([nH]2)c2c(s1)c1c([nH]2)ccs1 621899
+[BH2-]1Oc2c(O1)c1ccccc1c1c2cccc1 622479
+Oc1cccc2c1C(=O)c1ccccc1C2=O 623051
+Oc1ccc2c3c1ccc1c3c(cc2)ccc1 623623
+Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 624199
+O[C@H]1CN2[C@@H](C1)C(=O)Nc1c(C2=O)cccc1 624784
+OC1=C[C@H]2[C@@H]([C@H](C1)C)C(=O)C=CC12OCCO1 625374
+OC1=CC(=O)[C@@]2(C(=C1)Oc1c2c(O)ccc1)C 625957
+O=c1[nH]c(=O)c2c(c3c1cccc3)cccc2 626534
+O=CC#CC1c2ccccc2-c2c1cccc2 627105
+O=C1c2ccccc2-c2c3c1cccc3n[nH]2 627680
+O=C1c2ccccc2-c2c3c1cccc3[nH]n2 628255
+O=C1OC[C@H]2[C@H]1Cc1cc3OCOc3cc1C2 628834
+O=C1OC[C@@H]2[C@@H]1Cc1cc3OCOc3cc1C2 629415
+O=C1Nc2c([C@]31CC[C@H]1[N@@]3CCC1)cccc2 629999
+O=C1Nc2c([C@@]31CC[C@@H]1[N@]3CCC1)cccc2 630584
+O=C1Nc2c(Nc3c1cccn3)nccc2C 631155
+O=C1NC(=O)[C@]23[C@@]1([C@H]1C=C[C@@H]3O1)[C@@H]1C=C[C@H]2O1 631760
+O=C1C[C@H]2[C@H](O1)[C@H]1O[C@]1(C)CC/C=C(/CC2)\C 632354
+O=C1C[C@@H]2[C@@](N1)(C)OC1=C2C(=O)CC(C1)(C)C 632944
+O=C1CC[N@]2[C@H]3N1CC[N@@]1[C@H]3[N@@](CC2)CCC1 633536
+O=C1CC[C@H]2N1CCc1c2[nH]c2c1cccc2 634114
+O=C1CCCC2=C1C[C@H]1C(=O)CCC[C@@]1(O2)O 634697
+O=C1CCCC2=C1C(=O)c1ccccc1C2=O 635271
+O=C1CC(C)(C)Cc2c1cc1c(C)n[nH]c1n2 635849
+O=C1CC(C)(C)CC2=C1Cc1c(N2)n[nH]c1C 636428
+Nc1cccc2c1Oc1ccccc1C2(C)C 636998
+N#Cc1cc2CCc3c(-c2[nH]c1=O)cccc3 637574
+N#C[C@@H]1CCN([C@]21C(=O)Nc1c2cccc1)C 638156
+N#CC1=C(N)Oc2c(C1)ccc1c2cccc1 638730
+N#CC1=C(N)Oc2c(C1)c1ccccc1cc2 639304
+N#CC1=C(N)OC2=C(C1)c1ccccc1CC2 639879
+Cc1sc2c(c1C)c1nc[nH]c(=O)c1c(n2)C 640457
+Cc1csc2c1c1c(cc2)sc2c1cccc2 641030
+Cc1ccc[n+](c1)[H][O-]c1c(Cl)cccc1Cl 641612
+Cc1cc(c2n1[BH2-]n1c(C)cc(c1[C+]2C)C)C 642196
+Cc1c[n+]([O-])c2c(c1)CC[C@H]1[C@@H]2OC(O1)(C)C 642787
+Cc1[nH]nc2-c3ccccc3S(=O)(=O)N(c12)C 643367
+C[SiH]1[Si](C)(C)[Si](C)(C)[Si]([Si]([Si]1(C)C)(C)C)(C)C 643969
+C[SiH-]12Sc3c(N1Cc1[n+]2cccc1)cccc3 644555
+C[N@@H+]1CCc2c(C1)[nH]c1c2C(=O)CC(C1)(C)C 645143
+C[N@@H+]1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 645727
+C[C@]12C=C[C@H](c3c1cccc3)c1c2cccc1 646307
+C[C@H]1CC[C@@]2([C@@H]3[C@@]1(O)OOC([C@@H]3CC2)(C)C)C 646905
+CN1CCC=C2[C@H]1Cc1c[nH]c3c1c2ccc3 647483
+CC1(C)Oc2ccccc2-c2c(O1)cccc2 648056
+CC1(C)CCc2c(O1)ccc1c2oc(=O)cc1 648631
+CC1(C)CCC[C@]2([C@H]1CCc1c2cccc1)C 649210
+CC1(C)CCC[C@@]2([C@@H]1CCc1c2cccc1)C 649791
+CC#Cc1ccccc1C#Cc1ccncc1 650359
+C1C[C@H]2[C@@H](O1)c1c(NC2)ccc2c1cccc2 650942
+C1C[C@@H]2CCC[C@H](C1)[B@@-]12C=Cc2[n+]1cccc2 651532
+C1CC[C@@H]2[N@@](C1)CCc1c2[nH]c2c1cccc2 652116
+Brc1cc2C[C@H]3CCN(c2c2c1cccc2)O3 652693
+Brc1cc2CCc3ccc(CCc1cc2)cc3 653265
+n1ncc2-c3c4c(-c2c1)cccc4ccc3 653839
+n1cc2ccc3c4c2c(c1)ccc4c[nH+]c3 654382
+c1nc2ccc3c4c2c(n1)ccc4ncn3 654921
+c1ccc2c(c1)c1sc3c(c1s2)cccc3 655462
+c1ccc2c(c1)c1cc[nH]c1c1c2cc[nH]1 656009
+c1ccc2c(c1)c1[se]c3c(c1[se]2)cccc3 656556
+c1ccc2c(c1)c1N3CC[C@@H](O3)Cc1cc2 657104
+c1ccc2c(c1)[nH]c1-c3cccn3CCc21 657647
+c1ccc2c(c1)[C@H]1Cc3c([C@H]1C2)cccc3 658196
+c1ccc2c(c1)[C@@H]1[C@H]3[C@@H]1[C@@H]2c1c3cccc1 658756
+c1ccc2c(c1)C[C@@H]1N2Cc2c1cccc2 659300
+c1ccc2c(c1)C1=Cc3c(C1=C2)cccc3 659843
+c1ccc2[n+](c1)[BH2-]Cc1[n+]([BH2-]C2)cccc1 660398
+c1ccc2-c3c4c(-c2c1)cccc4ccc3 660939
+c1ccc2-c3c([SiH2]c2c1)c1c([nH]3)cccc1 661489
+c1ccc(cc1)C#CC#Cc1ccccc1 662027
+c1ccc(cc1)C#CC#Cc1ccccc1 662564
+c1cc2ccc3c4c2c(c1)ccc4ccc3 663103
+c1cc2c(s1)ccc1c2ccc2c1ccs2 663642
+c1cc2c(s1)c1ccc3c(c1cc2)scc3 664185
+[nH]1cc2c(c1)SC(=C1Sc3c(S1)c[nH]c3)S2 664737
+[O-]N1/C(=C\2/C=N[NH+]=C2)/[N+](=O)C(C1(C)C)(C)C 665302
+[O-]/C=c/1\[n+]2ccccc2n2c1cccc2=O 665848
+S=c1[nH]c2-c3[nH]c(=S)[nH]c3SSSSc2[nH]1 666400
+S=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=S 666954
+Oc1cccc2c1nc1c(O)cccc1c2 667493
+O[C@@H]1c2ccccc2[C@H](c2c1cccc2)O 668039
+O[C@@H]1c2ccccc2C=Cc2c1cccc2 668580
+O[C@@H]1NC(=O)c2c1cc1C(=O)N[C@@H](c1c2)O 669133
+O=c1oc2ccccc2c2c1N=CCC=C2 669671
+O=c1oc2ccccc2c2c1CCCCC2 670207
+O=c1c2ccccc2ccc2c1cccn2 670743
+O=c1[nH]c(=O)c2c1sc1c(=O)[nH]c(=O)c1s2 671294
+O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2 671847
+O=S1(=O)c2ccccc2Nc2c1cccc2 672386
+O=P1c2ccccc2SSc2c1cccc2 672923
+O=P1Oc2ccccc2-c2c(O1)cccc2 673465
+O=C1c2ccccc2OCc2c1cccc2 674002
+O=C1c2ccccc2CCc2c1cccc2 674538
+O=C1c2ccccc2CCC[C@]21NN=CC2 675078
+O=C1c2ccccc2CCC[C@@]21NN=CC2 675619
+O=C1c2ccccc2C(=O)c2c1cccc2 676158
+O=C1c2ccccc2C(=C)c2c1cccc2 676697
+O=C1NC[C@H]2[C@@H](c3c1[nH]c1c3cccc1)N2 677249
+O=C1NCC(=O)NCC(=O)NCC(=O)NC1 677790
+O=C1NC2(CCCCC2)Oc2c1cccc2 678328
+O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2 678887
+O=C1N2c3ccccc3[C@@H]([C@@H]2NC1(C)C)O 679437
+O=C1N2COCN3[C@H]2[C@@H]2N1COCN2C3=O 679985
+O=C1N2CNCN3[C@H]2[C@@H]2N1CNCN2C3=O 680533
+O=C1CSc2c(CN1)c1c(n2C)cccc1 681073
+O=C1CC[C@H]2C(=CC[C@@H]3[C@H]2C(=O)NC3=O)N1 681630
+O=C1CCCC2=C1CC1=C(O2)CCCC1=O 682171
+O=C1CCCC2=C1CC1=C(N2)CCCC1=O 682712
+O=C1CC(C)(C)Cc2c1cc1cn[nH]c1n2 683255
+O=C1CC(C)(C)CC2=C1CC=C1N2CCS1 683797
+O=C1C=C[C@]2(C=C1)CCOc1c2cccc1 684341
+O=C1C(=O)C2=C(c3c1cccc3)OCCC2 684883
+Nc1ncc2c(n1)Nc1ccccc1C=N2 685421
+Nc1cc2cccc3c2c(c1)C(=O)NC3=O 685962
+NC1=CCc2c(O1)c1ccccc1oc2=O 686501
+N1=C/C(=c\2/o[n-]/c(=C\3/[N-]ON=C3)/o[n-]2)/[N-]O1 687064
+N#Cc1ccccc1C#Cc1ccccc1 687599
+N#C[C@]12CON([C@@H]2c2c(OC1)cccc2)C 688147
+N#CC1=C(N)OC2=C(C1)C(=O)CC(C2)(C)C 688694
+N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N 689237
+N#CC(=C1c2ccsc2-c2c1ccs2)C#N 689778
+N#CC(=C1c2ccccc2C(=O)C1=C)C#N 690322
+Fc1cc2OC[C@@H](n3c2c(c1)c(=O)cc3)C 690869
+Fc1c(F)c(F)c2c(c1F)ccc(c2F)F 691410
+F[B-]1(F)[NH+]=Cc2c(O1)ccc1c2cccc1 691957
+F[B-]1(F)OC=Cc2[n+]1c1ccccc1nc2 692501
+F[B-]1(F)OC=Cc2[n+]1c1ccccc1cc2 693045
+Clc1cn2c(c1)[CH+]c1n([B-]2(F)F)cc(c1)Cl 693597
+Clc1ccc2c(c1)Nc1ccccc1CC2 694137
+Clc1ccc2c(c1)N=Cc1c(O2)nccc1 694679
+Clc1ccc2c(c1)N=Cc1c(N2)cccc1 695221
+Clc1ccc2c(c1)C=Nc1c(O2)cccc1 695763
+Cc1nc(C)cc(c1)C#Cc1ccccc1 696302
+Cc1cn2c(c1)[CH-]c1n([B-]2(F)F)cc(c1)C 696852
+Cc1ccn2c1[CH+]c1c(C)ccn1[B-]2(F)F 697398
+Cc1ccc2n1[B-](F)(F)n1c([CH+]2)ccc1C 697946
+Cc1ccc2c(n1)oc1c(c2=O)cccc1 698486
+Cc1ccc2c(c1)cc1c([o+]2)ccc(c1)C 699030
+Cc1ccc2c(c1)[PH-]=c1c(=[O+]2)ccc(c1)C 699580
+Cc1ccc2c(c1)C(C)(C)[C@@H](CC2(C)C)C 700129
+Cc1cc[n+]2c(-c3cccc[n+]3CCC2)c1 700673
+Cc1cc(c2n1[BH2-]n1c(C)cc(c1[CH+]2)C)C 701223
+Cc1cc(c2n1[B-](F)(F)n1c([CH-]2)ccc1)C 701773
+Cc1cc(C#Cc2cccnc2)nc(n1)N 702311
+C[Si@@H]1[Si](C)(C)[Si](C)(C)[Si@H]([Si]([Si]1(C)C)(C)C)C 702881
+C[N+]1(C)Cc2c([B-]31OBOBO3)cccc2 703432
+C[C@]12CCC[C@@]2(C)[C@H]2[C@]3(CC1)C[C@@H]3CCC2 703992
+C[C@H]1N=C2C[C@@H]3[C@H](C[C@@]2(OC1=O)C)C3(C)C 704552
+C[C@H]1CCCc2c1cc(O)c1c2cccc1 705093
+C[C@H]1CCC[C@]2([C@H]1CCc1c2cccc1)C 705641
+C[C@H]1CCC[C@]2([C@H]1CCC1=C2CCCC1)C 706190
+C[C@@H]1C[C@H](O)[C@@]23[C@H]([C@H]1C)CCC=C3COC2 706751
+C[C@@H]1CCC[C@@]2([C@@H]1CCc1c2cccc1)C 707302
+C[C@@H]1CCC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC1)C 707863
+C[C@@H]1CCC[C@@]2(C1)N(C)C(=O)[C@H]1[N@@]2OCC1 708422
+CC1N(C)c2cccc3c2c(N1C)ccc3 708961
+CC1(C)c2ccccc2Oc2c1cccc2 709498
+CC1(C)Sc2c(S1)cc1c(c2)SC(S1)(C)C 710043
+CC1(C)O[C@H]2[C@@H](O1)CO[C@H]1[C@@H]2OC(O1)(C)C 710608
+CC1(C)O[C@@H]2[C@H](O1)CO[C@@H]1[C@H]2OC(O1)(C)C 711169
+CC1(C)OC[C@H]2[C@@H](O1)[C@@H]1OC(O[C@@H]1O2)(C)C 711731
+C=C1c2ccccc2C=Cc2c1cccc2 712268
+C1Cc2ccc(cc2)CCc2ccc1cc2 712805
+C1C[C@H]2[C@@H](N1)c1ccccc1N1[C@@H]2CCC1 713358
+C1C[C@H]2C[C@@H]1c1c2cc2c(c1)[C@@H]1CC[C@H]2C1 713917
+C1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 714465
+C1CN[P@@]2(=N[PH2]=N[P@]3(=N2)NCCCO3)OC1 715018
+C1CNCC[N@]2CNC[C@@H]2CNCCNC1 715562
+C1CC[C@]2(OC1)OCCC1(C2)SCCCS1 716104
+C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 716655
+c1ccc2c(c1)nc1c(n2)[C@@H]2C[C@H]1cc2 717204
+c1ccc2c(c1)c1ccccc1o[pH]o2 717711
+c1ccc2c(c1)Sc1ccccc1C=N2 718217
+c1ccc2c(c1)Oc1ccccc1C=N2 718723
+c1ccc2c(c1)Nc1ccccc1CC2 719227
+c1ccc2c(c1)CCc1c(C2)cccc1 719733
+c1ccc2c(c1)C=Cc1c(N2)cccc1 720240
+c1ccc2c(c1)C=Cc1c(C2)cccc1 720747
+c1ccc2c(-c3ccccc3COC2)c1 721252
+c1ccc2c(-c3ccccc3CNC2)c1 721757
+c1ccc2c(-c3ccccc3C32CC3)c1 722264
+c1ccc2-c3[n+]4c(-c2c1)cccc4c[cH-]3 722779
+c1cc2c(s1)c1ccsc1c1c2scc1 723285
+[SiH2]1[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 723808
+[O-][n+]1c2ccccc2cc2c1cccc2 724317
+[NH2+]=C1c2cccn2[B-](n2c1ccc2)(F)F 724832
+[CH-]=C=C1NC(C[C@@]21CCC[C@H](C2)C)(C)C 725352
+[C-3]c1c2nc[c-]cc2[c-]c2c1nc[c-]c2 725867
+Oc1cccc2c1c1ccccc1cc2 726369
+Oc1ccc2c(c1)n(C)c1c2cccc1 726875
+Oc1cc2ccccc2c2c1cccc2 727377
+OC1c2ccccc2Oc2c1cccc2 727879
+OC1c2ccccc2Cc2c1cccc2 728381
+OC1(CCCCC1)C#Cc1ccccc1 728884
+O=c1occc2c1n(C)c1c2cccc1 729389
+O=c1occ2c(-c3ccccc3C2=O)c1 729896
+O=c1oc2ccccc2c2c1CCCO2 730399
+O=c1oc2ccccc2c2c1CC=CO2 730903
+O=c1ccc2c(o1)ccc1c2cccc1 731408
+O=c1ccc2c(o1)c1ccccc1cc2 731913
+O=c1c2ccccc2sc2c1cccc2 732416
+O=c1c2ccccc2oc2c1cccc2 732920
+O=c1c2ccccc2nc2n1cccc2 733423
+O=c1c2ccccc2[nH]c2c1cccc2 733929
+O=c1[nH]ccc2-c3c(OCc12)cccc3 734438
+O=c1[nH]c2ccccc2c2c1cccc2 734944
+O=c1[nH]c(=O)c2c(c3c1ccs3)scc2 735455
+O=[P@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 735987
+O=[P@@H]1OC[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O2)(C)C 736519
+O=[P@@H]1NCc2c(O1)ccc1c2cccc1 737030
+O=S1c2ccccc2Nc2c1cccc2 737534
+O=S1(=O)c2ccccc2-c2c1cccc2 738042
+O=C1c2ccccc2OC[C@@]21ON=CC2 738551
+O=C1c2ccccc2Cc2c1cccc2 739054
+O=C1c2ccccc2C(=O)c2c1[nH]cc2 739563
+O=C1c2ccccc2C(=O)C21NCCN2 740069
+O=C1[C@@H]2C[C@@H]3C([C@H]1C(=O)[C@H](C2=O)C3)(C)C 740600
+O=C1O[C@@H]2[C@H](C1)[C@H]1C(=O)CC[C@]1(CC2)C 741126
+O=C1OCOc2c1ccc1c2cccc1 741629
+O=C1OCOc2c1cc1ccccc1c2 742132
+O=C1OC2(c3c1cccc3)CCNCC2 742637
+O=C1OC(=O)c2c3c1cccc3ccc2 743143
+O=C1NCCCc2c1[nH]c1c2cccc1 743649
+O=C1NC(=O)c2c3c1cccc3ccc2 744155
+O=C1NC(=O)c2c1c1ccccc1nc2 744661
+O=C1NC(=O)c2c1c(F)c(c(c2F)F)F 745171
+O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl 745685
+O=C1NC(=O)[C@H]2[C@@H]1[C@@]1(C)cc[C@@]2(C1=O)C 746217
+O=C1C[N@]2C[N@@](CN1C)CC(=O)N(C2)C 746732
+O=C1C[C@]2(C)C=C[C@H]1[C@@H]1[C@H]2CC(C1)(C)C 747258
+O=C1CN=C2[C@H](O1)[C@H]1CC[C@@]2(C1(C)C)C 747780
+O=C1CN=C2[C@@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C 748305
+O=C1CN=C2[C@@H](O1)[C@]1(C)CC[C@H]2C1(C)C 748827
+O=C1CC[C@@H]2[C@]1(C)CCC1(C2)OCCO1 749342
+O=C1CCC[C@H]2N1CCc1c2cccc1 749849
+O=C1CCC[C@@H]2N1CCc1c2cccc1 750357
+O=C1CCC2(CC1)C(=O)OC(=CC2=O)C 750867
+O=C1C2(OCCO2)[C@@H]2C([C@@]1(C)CC2)(C)C 751387
+Nc1ccccc1C#Cc1ccccc1 751888
+Nc1c2ccccc2[nH+]c2c1cccc2 752394
+Nc1[nH]c2cc3nc[nH]c3cc2c(=O)[nH+]1 752909
+NC1=N[C@@H]2[C@H](O1)CNc1n2cnc1C#N 753424
+NC1=CCc2c(O1)ccc1c2cccc1 753929
+NC1=CCc2c(O1)c1ccccc1cc2 754434
+N=c1ccc2-c(c1)[nH]c1c(n2)cccc1 754945
+N=C1c2ccccc2N(S(=O)(=O)[C@H]1Cl)C 755459
+N1C[C@]23C=C[C@H](O2)[C@H]2[C@@H]3[C@]3(C1)C=C[C@H]2O3 755996
+N1CCOCCOCCOCCOCC1 756494
+N1CC#CCNCC#CCNCC#CC1 756995
+N#Cc1cc2CCCCCCc2[nH]c1=N 757500
+N#Cc1c2CCCCc2cc(c1N)C#N 758004
+N#CC(=C1OC(C(=C)[C+]1C#N)(C)C)C#N 758518
+N#CC(=C1CCSc2c1cccc2)C#N 759023
+N#CC(=C1CCCc2c1cccc2)C#N 759529
+F[B-]1(F)OC=Cc2[n+]1c1ccccc1s2 760040
+Clc1ccc2c(n1)c1ccccc1cc2 760546
+Clc1ccc2c(c1)c1cc(Cl)ccc1[nH]2 761058
+Clc1ccc2c(c1)NC(=O)[C@@]12CC=CC1 761573
+Clc1ccc2-c3c(Cc2c1)cc(cc3)Cl 762083
+Clc1c2ccccc2cc2c1cccc2 762588
+Cl[P@@H]1=N[P@]2(=NP(=N1)(Cl)Cl)NCCCN2C 763109
+ClP1(=NP23(P([N-]1)([N-]3)(Cl)OCCCO2)Cl)Cl 763638
+Cc1nnc2n1-c1ccccc1C=NC2 764149
+Cc1cnc2c(n1)n(C)c(=O)n(c2=O)C 764659
+Cc1cccc2c1Nc1ccccc1S2 765161
+Cc1ccc2c(c1)c1ccccc1cn2 765666
+Cc1ccc2c(c1)c1ccccc1cc2 766170
+Cc1ccc2c(c1)c1cc(C)ccc1[nH]2 766679
+Cc1cc2c(s1)Nc1c([NH+]=C2)cccc1 767190
+Cc1cc2c(s1)Nc1c(N=C2)cccc1 767698
+Cc1cc2C=C(O)C(=O)C(=C)c2c(c1)O 768210
+Cc1cc(C)c2c(n1)n1ccnc1cc2 768716
+Cc1c2ncccc2cc2c1nccc2 769218
+C[n+]1c2ccccc2cc2c1cccc2 769723
+C[n+]1c2ccccc2[s+]c2c1cccc2 770231
+C[N+]1=c2ccccc2=[BH-]c2c1cccc2 770743
+C[C@H]1CCc2c(O1)c(C)c(c(c2C)O)C 771255
+C[C@@]12C[C@]3(C)O[C@]([P@H]2=O)(C[C@](O1)(O3)C)C 771785
+C[C@@]1(O)CC[C@@H]2[C@](C1)(C)CCCC2(C)C 772306
+C[C@@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3 772831
+CN1c2ccccc2Sc2c1cccc2 773333
+CN1c2ccccc2Cc2c1cccc2 773836
+CN1CN(C)c2c3c1cccc3ccc2 774340
+CN1CCC[C@]21C(=O)Nc1c2cccc1 774848
+CN1CCC[C@@]21C(=O)Nc1c2cccc1 775357
+CN1C(=O)CC(=O)N(c2c1cccc2)C 775865
+CC1=C(C)c2c(C1)c(C)c(c(c2C)C)C 776376
+CC1(C)c2ccccc2-c2c1cccc2 776881
+CC1(C)[C@@H]2CCCC=C2c2c1cccc2 777391
+CC1(C)O[C@@H]2[C@H](O1)c1ncccc1CC2 777906
+CC1(C)C=[NH+]c2c1c1ccccc1cc2 778415
+C=C=C1c2ccccc2-c2c1cccc2 778920
+C=C1c2cccn2[B-](n2c1ccc2)(F)F 779430
+C=C1c2ccccc2Oc2c1cccc2 779933
+C1COCCOCC[NH2+]CCOCCO1 780436
+C1COC2(O1)c1ccsc1-c1c2ccs1 780943
+C1CCC2(CC1)OCc1c(O2)cccc1 781451
+C1=Cc2cc3ccccc3cc2C=CS1 781955
+C1=CCc2c(NC1)cc1c(c2)cccc1 782463
+Brc1cn2c(c1)[CH+]c1n([B-]2(F)F)ccc1 782979
+Brc1ccc2c(c1)ccc1c2cc(o1)C 783487
+Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2 783999
+Brc1ccc2c(c1)[C@]1(CNCC1)C(=O)N2 784514
+Brc1ccc2c(c1)C(=N)CS(=O)(=O)N2C 785027
+Brc1ccc2-c3c(Cc2c1)cc(cc3)Br 785538
+Brc1cc2n(c1Br)cc1n(c2=O)CCC1 786049
+Brc1c2ccccc2cc2c1cccc2 786554
+c1n[nH+]c2c(n1)cc1c(c2)[nH+]ncn1 787068
+c1cnc2c(n1)cc1c(c2)nccn1 787541
+c1cnc2c(c1)ccc1c2[nH+]ccc1 788016
+c1cnc2c(c1)cc1c(c2)nccc1 788489
+c1ccc2c(n1)c1ncccc1cc2 788960
+c1ccc2c(c1)nc1c(n2)cccc1 789433
+c1ccc2c(c1)nc1c(c2)cncc1 789906
+c1ccc2c(c1)nc1c(c2)cccc1 790379
+c1ccc2c(c1)cnc1c2cccc1 790850
+c1ccc2c(c1)ccc1c2nccc1 791321
+c1ccc2c(c1)ccc1c2cccn1 791792
+c1ccc2c(c1)cc1c(c2)cccc1 792265
+c1ccc2c(c1)c[nH+]c1c2cccc1 792740
+c1ccc2c(c1)c1ccccc1cc2 793211
+c1ccc2c(c1)[s+]c1c(n2)cccc1 793687
+c1ccc2c(c1)[o+]c1c(c2)cccc1 794164
+c1ccc2c(c1)[nH+]c1c(n2)cccc1 794641
+c1ccc2c(c1)[nH+]c1c(c2)cccc1 795118
+c1ccc2c(c1)[nH+]c1c([s+]2)cccc1 795598
+c1ccc2c(c1)[nH+]c1c([o+]2)cccc1 796079
+c1ccc2c(c1)[nH+]c1c([nH+]2)cccc1 796560
+c1ccc2c(c1)[SH+]c1c(S2)cccc1 797037
+c1ccc2c(c1)[SH+]c1c(O2)cccc1 797516
+c1ccc2c(c1)[BH-]=c1c(=[BH-]2)cccc1 798000
+c1ccc2c(c1)Sc1c(N2)cccc1 798473
+c1ccc2c(c1)Oc1c(N2)cccc1 798947
+c1ccc2c(c1)Oc1c(C2)cccc1 799420
+c1ccc2c(c1)Nc1c(C2)cccc1 799893
+c1ccc2c(c1)Cc1c(C2)cccc1 800366
+c1ccc2c(-c3ccccc3CC2)c1 800838
+c1ccc2-c3ccccc3OCc2c1 801308
+c1ccc2-c3ccccc3NCc2c1 801778
+c1ccc(cn1)C#Cc1ccncc1 802248
+c1ccc(cc1)C#Cc1ccncc1 802718
+c1ccc(cc1)C#Cc1cccnc1 803188
+c1ccc(cc1)C#Cc1ccccn1 803658
+c1ccc(cc1)C#Cc1ccccc1 804128
+c1cc2csc3c2c2c1scc2cc3 804599
+[O-]C1=CN(C)S(=O)(=O)c2c1cccc2 805080
+[H+]1[BH+3]234[BH+3]561[BH+3]173[BH+3]34([H+]2)[BH+3]247[BH+3]761[BH+3]165[H+][BH+3]586[BH+3]32([BH+3]4715)[H+]8 805642
+[H+]1[BH+2]23[H+][BH+3]452[BH+3]263[BH+2]31[BH+3]178[BH+3]923[BH+3]246[BH+3]345[BH+3]7([H+]1)([BH+3]8923)[H+]4 806201
+[BH3-][P@@H]1=c2ccccc2=C2[C+]1C=CC=C2 806687
+[BH-]1=[NH+]c2c(C=C1)cc1c(c2)cccc1 807171
+S=C1NC(=S)S/C/1=C\1/SC(=S)NC1=S 807651
+P=C1c2ccccc2-c2c1cccc2 808128
+Oc1cccc2c1c1ccccc1[nH]2 808601
+Oc1cccc2c1[nH]c1c2cccc1 809073
+Oc1ccc2c3c1CCCN3CCC2 809542
+Oc1ccc2c(c1)[nH]c1c2cccc1 810016
+Oc1cc2occc(=O)c2c(c1O)O 810488
+Oc1cc(O)c2c(c1Br)occc2=O 810961
+Oc1cc(O)c2c(c1)occ(c2=O)O 811436
+Oc1cc(O)c2c(c1)[o+]cc(c2[O-])O 811915
+O[I-]N1C(=O)c2c(S1(=O)=O)cccc2 812394
+O[C@@]12CCCCC[C@@H]1c1c2cccc1 812874
+O[C@@H]1[C@@H]2CC[C@@]1(O)c1c(O2)cccc1 813361
+O[C@@H]1Cc2c1c(C)c1c(c2C)[C@H](C1)O 813845
+O[C@@H]1CC[C@H]2[C@]1(O)c1ccccc1O2 814328
+OC1c2ccccc2-c2c1cccc2 814798
+OC1=CN(C)S(=O)(=O)c2c1cccc2 815274
+OC1=CCC[C@H]2[C@@H]1Oc1c2cccc1 815754
+OC1=CC=C[C+](/C/1=C/1\C(=CC1=O)[O-])O 816240
+OB1OBO[B-]2(O1)OB(O)OB(O2)O 816716
+O=c1oc2ccccc2c2c1cco2 817186
+O=c1oc2ccccc2c2c1CCO2 817656
+O=c1oc2ccccc2c2c1CCC2 818126
+O=c1ccoc2c1cc1OCOc1c2 818596
+O=c1ccc2c(o1)cc1c(c2)cco1 819070
+O=c1[nH]ncn2c1nc1c2cccc1 819543
+O=c1[nH]cnc2c1sc1c2cccc1 820016
+O=c1[nH]cnc2c1oc1c2cccc1 820490
+O=c1[nH]cnc2c1cc1[nH]cnc1c2 820966
+O=c1[nH]cnc2c1c1CCSCc1s2 821439
+O=c1[nH]cnc2c1c1CCNCc1s2 821914
+O=c1[nH]cnc2c1c1CCCCc1s2 822388
+O=c1[nH]c2ncnn2c2c1cccc2 822862
+O=S1(=O)N[C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C 823352
+O=S1(=O)N[C@@H]2[C@@]3(C1)CC[C@@H](C2)C3(C)C 823846
+O=P1c2ccccc2-c2c1cccc2 824318
+O=C1c2ccccc2[C@H]2N1CCCC2 824793
+O=C1c2ccccc2-c2c1ccnn2 825264
+O=C1c2ccccc2-c2c1cccn2 825735
+O=C1c2ccccc2-c2c1cccc2 826206
+O=C1[C@]2(Cl)CC[C@]([C@@]31CCCO3)(C2)Cl 826694
+O=C1[C@H](O)c2ccccc2C(=O)N1C 827173
+O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCC2 827656
+O=C1Oc2ccccc2[C@H]2[C@@H]1COC2 828135
+O=C1OCc2c1cc1ccccc1c2 828605
+O=C1OC[C@H]2[C@@H]1[C@H]1C(=C([C@@H]2[P@H]1=S)C)C 829103
+O=C1OC[C@H]2[C@@H](C1)C1=CC(=O)C[C@@H]1C2 829595
+O=C1OC2(CCCCC2)OC(=O)C1=C 830069
+O=C1Nc2c([C@]31C[NH2+]CC3)cccc2 830549
+O=C1Nc2c([C@]31CNCC3)cccc2 831024
+O=C1Nc2c([C@]31CCCN3)cccc2 831499
+O=C1Nc2c([C@]31C=CCC3)cccc2 831975
+O=C1Nc2c([C@@]31NN=CC3)cccc2 832452
+O=C1Nc2c([C@@]31CNCC3)cccc2 832928
+O=C1Nc2c([C@@]31CCCN3)cccc2 833404
+O=C1Nc2c([C@@]31CCC=N3)cccc2 833881
+O=C1Nc2c([C@@]31C=NCC3)cccc2 834358
+O=C1N[C@]2(C)C[C@@H]3[C@H]1CC[C@@H]3C(=O)N2 834850
+O=C1NC=NS(=O)(=O)c2c1cccc2 835325
+O=C1NC(=O)c2c1cc1[nH+]c[nH]c1c2 835806
+O=C1C[C@H]2OC[C@H]3[C@H]4[C@]1(CCC4)O[C@@H]23 836300
+O=C1CCc2c(O1)cc1c(c2)OCO1 836774
+O=C1CCc2c(O1)[nH]c1c2cccc1 837249
+O=C1CC[C@@H]2C1=Cc1ccccc1O2 837725
+O=C1CCNc2c1cc1OCOc1c2 838195
+O=C1CCNc2c(N1C)cccc2C 838665
+O=C1CCCc2n1c1ccccc1c2 839135
+O=C1CCCc2c1c1ccccc1[nH]2 839608
+O=C1CCCc2c1[nH]c1c2cccc1 840081
+O=C1CCC[C@@]21C[C@@]1(C2)CCCC1=O 840562
+O=C1CCC2=C(O1)CC(CC2=O)(C)C 841038
+O/C=C/1\C(=O)OC(=O)c2c1cccc2 841515
+Nc1nn2c(n1)c1ccccc1nc2 841986
+Nc1nc2ccccc2c2c1nc[nH]2 842458
+NC1=CCc2c(O1)c1ccccc1s2 842930
+NC1=CCC2=C(O1)CC(CC2=O)(C)C 843407
+NC1=C(Cc2c(O1)ccc(c2)Br)C#N 843883
+N=C1c2cccnc2-c2c1cccn2 844355
+N=C1c2ccccc2-c2c1cccc2 844826
+N=C1c2cccc3c2C(=CCC3)C1=N 845300
+N=C1CS(=O)(=O)N(c2c1cccc2)C 845776
+N=C1C(=O)c2c3c1cccc3ccc2 846250
+N=C1C(=N)c2c3c1cccc3ccc2 846723
+N1COc2c(C1)c1ccccc1cc2 847194
+N1CCc2c(C=C1)[nH]c1c2cccc1 847669
+N#Cc1cnc2c(c1)CCCCCC2 848139
+N#C[C@H]1O[N@]2[C@@]3([C@H]1CCC3)CCCC2 848626
+N#CC=c1ccc(=C(C#N)C#N)cc1 849100
+N#CC1=CC(OC1=C(C#N)C#N)(C)C 849576
+N#CC1=C(N)Oc2c([C@@H]1C)c(C)[nH]n2 850059
+N#CC1=C(N)OC2=C(C1)C(=O)CCC2 850536
+N#CC1(C#N)C=CC2=CC=CC=C[C@H]12 851015
+Fc1cc(F)c2c(c1N)c(=O)cc[nH]2 851492
+Fc1c(F)c(F)c(c2c1cccc2)F 851965
+F[B-]1(F)n2cccc2[N-]c2n1ccc2 852442
+F[B-]1(F)n2cccc2[CH+]c2n1ccc2 852920
+FC1(F)c2cscc2C(C1(F)F)(F)F 853395
+Cn1cnc2c1c(=O)n(C)c(=O)n2C 853871
+Cn1ccc2c1c1ccccc1cc2 854340
+Cn1cc[n+]2c1[BH2-][n+]1ccn(c1[BH2-]2)C 854827
+Cn1c2nccnc2c2c1cccc2 855296
+Cn1c2ncccc2c(=O)n(c1=O)C 855769
+Cn1c2ccccc2c2c1cccc2 856238
+Cn1c2ccccc2c2c1CNCC2 856707
+Cn1c2ccccc2c2c1CCCC2 857176
+Clc1ccc2c(c1C)N1CC[C@@H](C2)O1 857655
+Clc1ccc2c(c1)c1ccccc1[nH]2 858131
+Clc1cc(Cl)c2c(c1)C(=O)C(=C)CO2 858611
+ClC1=C(Cl)[C@@]2(Cl)CC[C@]1(Cl)C(=O)C2=O 859102
+Cc1oc2c(c1)c1ccccc1cc2 859577
+Cc1n[nH]c2c1cc1c(C)n[nH]c1n2 860054
+Cc1cccc2c1c1ccccc1[nH]2 860526
+Cc1ccc2c(c1)c1ccccc1[nH]2 861000
+Cc1cc2c(o1)c1ccccc1cc2 861471
+Cc1cc(O)c2c(c1)cc(c(c2)O)O 861946
+Cc1[nH]cc2-c3c(CCc12)cccc3 862421
+C[n+]1ccn2c1ccc1c2nccc1 862893
+C[c-]1c2cccc[n+]2c2c1cccc2 863368
+C[Si]1(C)[SiH2][Si](C)(C)[Si]([SiH2][Si]1(C)C)(C)C 863867
+C[O+]1[BH2-]c2c([BH2-]1)c(F)c(c(c2F)F)F 864361
+C[N+]1(C)Cc2c3c1cccc3ccc2 864835
+C[C@]12O[C@@]3(C)C[C@@](O2)(P[C@@](C1)(O3)C)C 865329
+C[C@H]1O[C@@]2(C)C[C@]3(O[C@@H]1[C@](O2)(C)O3)C 865826
+C[C@H]1OCC2=C(C1)C(=O)[C@H]1[C@@H]([C@H]2O)O1 866320
+C[C@H]1Nc2ccccc2SC(C1)(C)C 866795
+C[C@H]1CC[C@]2([C@H]([C@H]1C)CCC=C2C)C 867283
+C[C@@]12O[C@]3(C)C[C@](O2)(P[C@](C1)(O3)C)C 867775
+C[C@@H]1Nc2ccccc2NC(C1)(C)C 868252
+C[C@@H]1C[C@]2(C)C[C@@](C1)(C)C(=O)NC2=O 868741
+C[C@@H]1CC[C@@]2([C@@H]([C@@H]1C)CCCC2=C)C 869232
+CN1c2ccccc2[C@]2([C@@H]1NCC2)C 869711
+CN1C[C@H]2C(=N1)c1ccccc1OC2 870187
+CN1CCc2c(C1)cc1c(c2)OCO1 870660
+CN1CC[C@H]2[C@@H]1N(C)c1c2cccc1 871140
+CN1CC[C@@H]2[C@H]1c1ccccc1OC2 871618
+CN1C=C([O-])c2c(S1(=O)=O)cc(s2)Cl 872100
+CC1c2ccccc2-c2c1cccc2 872573
+CC1=CCC2=C(N1)CCC(C2=O)(C)C 873049
+CC1=CCC2=C(N1)CC(CC2=O)(C)C 873525
+CC1=CC(=[N+]2[Si-](O1)(C)(C)OC(=O)C2)C 874012
+CC1(C)[N+](=O)C(c2c1cccc2)(C)C 874492
+CC1(C)CCC(c2c1nncn2)(C)C 874965
+CC1(C)CCC(c2c1cccc2)(C)C 875438
+CC#Cc1cc(F)c(cc1F)C#CC 875909
+C=c1sc2n(c1=O)c1c(n2)cccc1 876384
+C=C1c2ccccc2-c2c1cccc2 876856
+C=C1CCc2c(O1)[nH]c1c2cccc1 877331
+C=C1CC[C@@H]2[C@](C1)(C)CCCC2(C)C 877813
+C1[C@@H]2C[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H](C2)[C@H]3C[C@@H](C1)C4 878327
+C1NC[C@H]2C(=Cc3c2cccc3)C=C1 878804
+C1Cc2nc[nH]c2[C@H]2[C@@H]1C(=O)NC2=O 879289
+C1Cc2nc[nH]c2[C@@H]2[C@H]1C(=O)NC2=O 879774
+C1Cc2c([C@@H]3[C@H]1C(=O)NC3=O)nc[nH]2 880261
+C1C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C1 880746
+C1CSC2=C(S1)S/C(=C/1\SC=CS1)/S2 881226
+C1COC2=C(O1)S/C(=C/1\SC=CS1)/S2 881712
+C1CNCC[NH2+]CCCNCC[NH2+]C1 882191
+C1CNCCNCCCNCCNC1 882656
+C1CCc2c(C1)nc1c(c2)cccc1 883129
+C1CCc2c(C1)cc1c(c2)cccc1 883602
+C1CCc2c(C1)[nH+]c1c(c2)cccc1 884079
+C1CC[C@H]2[C@@H](O1)c1ccccc1NC2 884559
+C1CCC2=C(C1)S/C(=C/1\SC=CS1)/S2 885039
+C1=Cc2c(OC1)ccc1c2cccc1 885515
+C1=COc2c(C1)c1ccccc1cc2 885987
+C1=CO[B-]2(O[CH+]1)Oc1c(O2)cccc1 886468
+C1=CCc2c(C1)cc1c(c2)CC=CC1 886943
+C/C=C/1\C(=O)Oc2c(C1=O)cccc2 887420
+Brc1ccc2c(c1)ccc1c2cco1 887892
+Brc1ccc2c(c1)c1ccccc1[nH]2 888368
+Brc1ccc2c(c1)c1CCOc1cc2 888841
+Brc1ccc2-c3c(Cc2c1)cccc3 889315
+c1cnc2-c3c(Cc2c1)cccn3 889787
+c1cn[n+]2c(c1)[n-]c1c2cccc1 890231
+c1ccc2c(c1)sc1c2cccc1 890669
+c1ccc2c(c1)oc1c2cccc1 891108
+c1ccc2c(c1)nc1c(c2)cco1 891548
+c1ccc2c(c1)ccc1c2cco1 891986
+c1ccc2c(c1)cc[n+]1c2cc[n-]1 892430
+c1ccc2c(c1)cc[n+]1c2cc[cH-]1 892875
+c1ccc2c(c1)cc1c(c2)cco1 893315
+c1ccc2c(c1)c1n[n-]c[n+]1nc2 893759
+c1ccc2c(c1)c1n[n-]c[n+]1cc2 894203
+c1ccc2c(c1)c1c[cH-]c[n+]1cc2 894648
+c1ccc2c(c1)c1[nH]cnc1cn2 895089
+c1ccc2c(c1)c1[nH]ccc1cc2 895530
+c1ccc2c(c1)[pH]c1c2cccc1 895971
+c1ccc2c(c1)[nH]c1c2nccc1 896413
+c1ccc2c(c1)[nH]c1c2ccnc1 896854
+c1ccc2c(c1)[nH]c1c2cccn1 897295
+c1ccc2c(c1)[nH]c1c2cccc1 897736
+c1ccc2c(c1)[n+]1[cH-]ccc1cn2 898181
+c1ccc2c(c1)[n+]1[cH-]ccc1cc2 898626
+c1ccc2c(c1)[cH-]c1c2cccc1 899068
+c1ccc2c(c1)[C@@H]1ON=C[C@H](C2)O1 899518
+c1ccc2c(-c3sccc3CC2)c1 899957
+c1ccc2=C3[C+]([BH-]=c2c1)C=CC=C3 900407
+c1ccc2-c3cccn3CCc2c1 900844
+c1ccc2-c3c([SiH2]c2c1)cccc3 901288
+c1ccc2-c3c([BH2-]c2c1)cccc3 901733
+c1ccc2-c3c(Cc2c1)cccc3 902172
+c1ccc2-c3c(Bc2c1)cccc3 902611
+c1ccc2-c3[n+]([SiH4-2][n+]2c1)cccc3 903063
+c1ccc2-c3[n+]([BH2-]c2c1)cccc3 903511
+c1ccc(cc1)C#Cc1n[nH]cn1 903951
+c1ccc(cc1)C#Cc1cccs1 904388
+c1ccc(cc1)C#Cc1c[nH]nn1 904829
+c1cc[n+]2c(c1)[cH-]c1c2cccc1 905274
+[NH2+]1CCc2c(C1)[nH]c1c2cccc1 905720
+[H+]1[BH+3]234[BH+2]51[BH+3]162[BH+3]274[BH+3]483[H+][BH+3]394[BH+3]478[BH+3]762[BH2+3]51[BH+3]347[H+]9 906240
+P=C1NC(CC21CCCCC2)(C)C 906679
+P1Sc2cccc3c2c(S1)ccc3 907118
+Oc1ccc2c(c1O)c(=O)cco2 907560
+Oc1ccc2c(c1)occ(c2=O)O 907999
+Oc1ccc2c(c1)oc(=O)cc2C 908438
+Oc1cc2OCCC(=O)c2c(c1)O 908877
+Oc1cc2CCOC(=O)c2c(c1)O 909316
+Oc1cc(O)c2c(c1)occc2=O 909755
+Oc1cc(=O)n(c2c1cccc2)C 910194
+O[C@H]1CNc2c(NC1=O)cccc2 910635
+O[C@H]1CCNc2c(C1)cc(F)cc2 911077
+O[C@@]12CCN[C@@H]1Nc1c2cccc1 911522
+O[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)O 912010
+O[C@@H]1OOC2([C@](C1)(C)O)CCCC2 912458
+OC1=CNS(=O)(=O)c2c1cccc2 912899
+OC1=CC(=O)C(C(=O)C1(C)C)(C)C 913345
+O=c1c2-c(ssn2)cc2c1n[s+]s2 913788
+O=[P@H]1C=CC(c2c1cccc2)(C)C 914236
+O=C1[O-][H+][O-]C(=O)c2c1cccc2 914684
+O=C1O[H][O-]C(=O)c2c1cccc2 915127
+O=C1O[C@H]2[C@]3(N1)CC[C@H](C2)C3(C)C 915581
+O=C1OC[C@H]2[C@@H]1Cc1c2cccc1 916027
+O=C1Nc2ccccc2N=CC1=C 916464
+O=C1N[N-]C(=NN1)C#C[Si](C)(C)C 916911
+O=C1N[C@@H]2[C@@H]3N1CNCN3C(=O)N2 917362
+O=C1NN[C@H]2[C@]31CC[C@@H](C3(C)C)C2 917815
+O=C1NC(C)(C)Nc2c1cccc2 918254
+O=C1NC(=O)c2c1cc(Cl)c(c2)Cl 918698
+O=C1NC(=O)[C@H]2[C@@H]1[C@H]1cc[C@@H]2C1=O 919159
+O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCC[N@@]1C2 919617
+O=C1C[C@H]2C(=C1)c1c(O2)cccc1 920063
+O=C1CNC(=O)c2c(N1)cccc2 920503
+O=C1CCC[C@@]2([C@@H]1O)CCCC2=C 920950
+O=C1CCCCCCCCCCC1 921383
+O=C1CC(C)(C)Oc2c1cccc2 921822
+O=C1CC(C)(C)Cc2c1cccn2 922261
+O=C1CC(C)(C)Cc2c1cc([nH]2)C 922705
+O=C1CC(C)(C)Cc2c1c(C)c[nH]2 923149
+O=C1CC(C)(C)CC2=C1CC=CO2 923590
+O=C1CC(=O)Nc2c(N1)cccc2 924030
+O=C1C=C[C@]2(C=C1)N=CC(=O)N2C 924476
+O=C1C=C[C@]2(C=C1)C=CC(=O)N2C 924922
+O=C1C=CC(=O)c2c1c(O)ccc2 925363
+O=C1C=C(O)C(=O)c2c1cccc2 925804
+O=C1C=C(Cl)C(=O)c2c1cccc2 926246
+O=C1C=C(C)C(=O)c2c1cccc2 926688
+O=C1C=C(Br)C(=O)c2c1cccc2 927130
+O1C[C@@H]2[C@H](N1)c1ccccc1OC2 927578
+Nc1nc[nH]c2-c1c(=O)[nH]c(=O)n2 928025
+NC1=N[C@H]2[C@@H](S1)CNc1n2cnc1 928473
+N=C1Cc2c3c1cccc3ccc2 928911
+N=C1CNS(=O)(=O)c2c1cccc2 929352
+N1C[C@H]2[C@H](C1)Nc1c(C2)cccc1 929801
+N1CCc2c3c(C1)cccc3[nH]c2 930242
+N1CCc2c(C1)[nH]c1c2cccc1 930683
+N1=Cc2c(CC1)c1c([nH]2)cccc1 931127
+N#Cc1cnc2c(c1)CCCCC2 931564
+N#Cc1cnc(c2c1nccc2)N 932001
+N#Cc1cc2ccccc2oc1=O 932437
+N#CC1=C(N)Oc2c(C1)cccc2 932877
+N#CC1=C(N)Oc2c(C1)c(C)[nH]n2 933322
+N#CC1=C(N)N2C(=CCC=C2C)C1 933764
+N#CC1=C(C)C(=N)C(=O)N(C1=O)C 934209
+N#CC(=C1OC(=O)C(=C)C1=C)C#N 934653
+N#CC(=C1C=CCC(C1)(C)C)C#N 935095
+Fc1ccc2c(c1)C[C@H]1ON2CC1 935537
+Fc1ccc2c(c1)C[C@@H]1ON2CC1 935980
+Fc1c2ss[n-]c2[nH+]c2c1ss[n-]2 936426
+Fc1c2[BH2-]C[PH2+]c2c(c(c1F)F)F 936878
+Fc1c(F)c(F)c2c(c1F)n[nH]c2 937322
+Fc1c(F)c(F)c2c(c1F)[nH]nc2 937765
+Fc1c(F)c(F)c2c(c1F)[nH]cn2 938208
+F[B-]1(F)OCC(=[N+]2CCOCC2)O1 938653
+FC1(F)C=CC(C(C=C1)(F)F)(F)F 939097
+Cn1cnc2c1c1cc[nH]c1nc2 939536
+Cn1cnc2c1c(=O)[nH]c(=O)n2C 939979
+Cn1c2ccccc2c2c1scc2 940415
+Cn1c2-c(ssn2)c(c(=S)c1=N)F 940859
+Cn1c2-c(s[se]n2)c(c(=S)c1=N)F 941308
+Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 941756
+Cn1c(=O)[nH]c2c(c1=O)cccn2 942199
+Clc1nc[n+]2c(c1)C=CO[B-]2(F)F 942645
+Clc1ccc2c(c1)S(=O)(=O)N=CN2 943090
+Clc1ccc2c(c1)NCNS2(=O)=O 943533
+Clc1ccc2c(c1)NC=NS2(=O)=O 943977
+Clc1ccc2c(c1)C[C@H]1ON2CC1 944422
+Clc1ccc2c(c1)C(C)(C)CCO2 944864
+Clc1cc2[nH]ccc(=O)c2cc1F 945306
+Clc1c2s[se+]nc2[nH+]c2c1[s+][se]n2 945758
+Clc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 946218
+Clc1c(Cl)c(Cl)c2c(c1Cl)CCC2 946667
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)CC2)(Cl)Cl)Cl 947130
+Cc1oc2c(c1)c(C)cc(c2C)C 947576
+Cc1oc2c(c1)c(C)c(c(c2)C)Cl 948019
+Cc1oc2c(c1)c(C)c(c(c2)C)C 948462
+Cc1oc2c(c1)c(C)c(c(c2)C)Br 948905
+Cc1nc2cc[n-][n+]2c2c1CCC2 949348
+Cc1ccc2c(c1)c(N)nc([nH+]2)N 949792
+Cc1ccc2c(c1)C[C@H]1ON2CC1 950234
+Cc1ccc2c(c1)COC(O2)(C)C 950674
+Cc1cc(C)c2c(c1)oc(=O)cc2 951115
+Cc1cc(=O)n(c2c1cccc2)C 951554
+Cc1c2CCCn2c2c1cccc2 951990
+C[n+]1c2[N-][SeH+]Sc2cc2c1n[se][s+]2 952443
+C[Si]1(C)c2cscc2-c2c1scc2 952889
+C[Si]1(C)[Si@@H]2CCCC[Si@H]1CCCC2 953342
+C[Si]1(C)O[Si](c2c1cccc2)(C)C 953791
+C[Si]1(C)C[Si](c2c1cccc2)(C)C 954239
+C[N+]1(C)N=CO[SiH2-2]21OC=N[N+]2(C)C 954694
+C[C@]12CCCC[C@H]2[C@](CCC1)(C)O 955143
+C[C@H]1CC(C)(C)Sc2c1cccc2 955585
+C[C@H]1CC(C)(C)Oc2c1cccc2 956028
+C[C@@H]1OC[C@@H]2[C@@H](O1)[C@H](O)[C@H](CO2)O 956491
+C[C@@H]1C[C@@]2(C)CNC(=O)[C@@](C1)(C2)C 956947
+C[C@@H]1CC[C@@H]2[C@@H](C1)OCNC2(C)C 957400
+C[C@@H]1CC(C)(C)Oc2c1cccc2 957843
+CN1c2ccccc2C2(C1=O)CC2 958282
+CN1c2ccccc2C(C1=C)(C)C 958721
+CN1C[C@]2(C)CN([P@@]1(=N)N(C2)C)C 959171
+CN1CCCNc2c1cccc2C 959606
+CN1C=Cc2c(S1(=O)=O)cccc2 960047
+CN1C=C([O-])c2c(S1(=O)=O)ccs2 960494
+CCC#Cc1c(N)nc([nH+]c1C)N 960937
+CC=C1C(=O)N(C)C(=O)N(C1=O)C 961381
+CC1=CS/C(=C/2\SC(=C(S2)C)C)/S1 961828
+CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C 962284
+CC1=C(C)CP[P-](=c2[nH]cc[nH]2)C1 962733
+CC1(C)c2ccsc2-c2c1ccs2 963174
+CC1(C)[C@H]2C[C@@H]1c1c(C2)nccc1 963625
+CC1(C)[C@H]2C[C@@H]1c1c(C2)ccnc1 964074
+CC1(C)[C@@H]2C[C@H]1c1c(C2)nccc1 964523
+CC1(C)[C@@H]2C[C@H]1c1c(C2)ccnc1 964972
+CC1(C)[C@@H]2CC[C@@]1(C)c1c2c[nH]n1 965424
+CC1(C)O[C@@H]2[C@H](O1)[C@@H]1[C@H](O2)CCO1 965884
+CC1(C)NC(c2c1cccc2)(C)C 966324
+CC1(C)N=Cc2c(C1)cc(cc2)Cl 966766
+CC1(C)CCc2c(O1)cc(cc2)O 967207
+CC1(C)C=Cc2c(O1)cccc2O 967646
+C=C1[C@@H]2CO[C@@H](O2)c2c1cccc2 968095
+C=C1Cn2c(C1)cc1c2cccc1 968534
+C=C1CSc2c(NC1=O)cccc2 968972
+C=C1CC[C@@H]2[C@](C1)(C)CCC[C@H]2C 969424
+C=C1CC(=O)Nc2c(N1)cccc2 969864
+C=C1C=Cc2c(C1=O)c(O)ccc2 970305
+C=C1C(=O)Oc2c(C1=O)cccc2 970746
+C1Oc2c(C1)c1ccccc1cc2 971184
+C1OCc2c(C1)oc1c2cccc1 971622
+C1Nc2cccc3c2c(N1)ccc3 972060
+C1Cc2c(N1)c1ccccc1cc2 972498
+C1C[C@@H]2[C@H](O1)c1ccccc1NC2 972945
+C1CN2CCCc3c2c(C1)ccc3 973383
+C1CCc2c(C1)sc1c2cncn1 973821
+C1CCc2c(C1)[nH]c1c2cccc1 974263
+C1CC[C@]2(OC1)OC[C@H]1O[C@@H]2OC1 974713
+C1CC2=Nc3c(CN2C1)cccc3 975152
+C1CC2(C1)CCc1c(O2)cccc1 975592
+C1=NO[Si-2]23(O1)(ON=CO3)ON=CO2 976040
+C1=NN2[C@H](C1)c1ccccc1NC2 976484
+C1=NC2=NC=NC3=NC=NC(=N1)[C+]23 976931
+C1=NC2=NC=NC3=NC=NC(=N1)N23 977375
+C1=Cc2c(C1)cc1c(c2)cccc1 977816
+C1=Cc2[n+]([BH2-]O1)c1c(s2)cccc1 978265
+C1=C[C@@H]2[C@H](C1)CNc1c2cccc1 978714
+C1=CSC(=C2Sc3c(S2)c[nH]c3)S1 979159
+C1=CC2=[NH+][C-]=[NH+]C3=CC=CC(=C1)[C+]23 979621
+C1=CC2=[NH+][BH-]=[NH+]C3=CC=CC(=C1)[C+]23 980080
+C1=CC2=CC=CC3=[NH+]C=[NH+]C(=C1)[C+]23 980535
+C1=CC2=CC=CC3=CC=CC(=C1)[C+]23 980982
+Brc1ccc2c3c1cccc3CC2 981419
+Brc1c2[se][se+]nc2[nH+]c2c1[se][se+]n2 981875
+c1sc2c(c1)cc1c(n2)scn1 982319
+c1nc2c(s1)cc1c(c2)scn1 982728
+c1nc2c([nH]1)c1cc[nH]c1nc2 983141
+c1cn2c(c1)[CH+]c1n([BH2-]2)ccc1 983557
+c1ccc2c(c1)n1ccsc1n2 983962
+c1ccc2c(c1)n1CSCc1n2 984368
+c1ccc2c(c1)n1CCCc1c2 984774
+c1ccc2c(c1)[n+]1ccsc1[n-]2 985185
+c1ccc2c(c1)N1CC[C@H](C2)O1 985597
+c1ccc2c(c1)N1CC[C@@H](C2)O1 986009
+c1ccc2-c3c(-c2c1)cccc3 986416
+c1cc2cccc3c2c(c1)[BH2-][PH2+]3 986831
+c1cc2cccc3c2c(c1)CC3 987237
+c1cc2cccc3c2c(c1)C=C3 987643
+c1cc2ccc[n+]3c2c(c1)O[BH2-]3 988056
+c1cc2c(s1)cc1c(c2)scc1 988463
+c1cc2c(o1)cc1c(c2)occ1 988872
+c1c[n+]2n(c1)[BH2-]n1[n+]([BH2-]2)ccc1 989295
+c1c[n+]2n(c1)[BH2-][n+]1n([BH2-]2)ccc1 989718
+c1[nH]c2c([nH+]1)cc1c(c2)[nH+]c[nH]1 990139
+[bH]1oc2c(o1)cc1c(c2)o[bH]o1 990552
+[O-][n+]1cc[n+](c2c1cccc2)[O-] 990967
+[O-]C1=CC(=O)/C/1=C\1/[CH-]C=CC=C1 991386
+[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CC=C1 991805
+[H+]1[BH+2]23[BH2+2]4[BH+3]563[BH+3]372[BH+2]21[BH2+2]1[BH+3]832[BH+3]267[BH+3]345[BH+3]182[H+]3 992286
+[BH+3]1234[BH+3]567[BH+3]891[BH+3]1%102[BH+3]2%113[BH+3]345[BH+3]456[BH+3]678[BH+3]791[BH+3]1%102[BH+3]%1134[BH+3]5671 992789
+S=c1cc2-c(n(c1=N)C)n[se]s2 993200
+S=c1c(=N)[nH]c2-c(c1F)ssn2 993614
+S=c1[nH]c2ccccc2c(=O)[nH]1 994028
+S=[P@]12C[C@@H]3[C@](C1)([C@@](C2)(C)OC3)C 994456
+S1[N-]c2c([N-]1)cc1c(c2)nsn1 994871
+S1[N-]c2c(=N1)cc1c(=NS[N-]1)c2 995288
+Oc1cccc2c1c(O)ccc2 995693
+Oc1cccc2c1c(=O)cco2 996097
+Oc1ccc2c(c1)occc2=O 996501
+Oc1ccc2c(c1)oc(=O)cc2 996907
+Oc1ccc2c(c1)ccc(c2)O 997312
+Oc1ccc2c(c1)ccc(c2)Br 997718
+Oc1ccc2c(c1)cc(cc2)O 998124
+Oc1ccc2c(c1)c(=O)cco2 998530
+Oc1ccc(c2c1cccc2)O 998933
+Oc1cc2ccccc2cc1Br 999335
+Oc1cc2C[NH2+]CCc2cc1O 999742
+O[C@]12CCCC[C@@]2(O)CCCC1 1000152
+O[C@H]1CO[C@H]2[C@H]1O[P@](=O)([O-])OC2 1000576
+O[C@H]1COC[C@H]2[C@@H]1OC(O2)(C)C 1000995
+O[C@H]1CN[C@H]2[C@H]1OC(C)(C)OC2 1001412
+O[C@H]1CCc2c(C1=O)cccc2 1001820
+O[C@H]1CCC=C[C@@]21CCOC2=O 1002231
+O[C@H]1CC(C)(C)[C@@H]([C@@H]([C@@H]1O)C)O 1002657
+O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@@H]([C@H](C2)O3)O 1003092
+O[C@@H]1Cn2cc[nH+]c2[C@@H]([C@H]1O)O 1003513
+O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2 1003943
+O[C@@H]1COC[C@@H]2[C@H]1OC(O2)(C)C 1004362
+O[C@@H]1CCNc2c(C1)cccc2 1004770
+O[C@@H]1CC=C[C@@H]2[C@H]1OC(O2)(C)C 1005190
+O[C+]1C=Cc2c(C1=N)cccc2 1005598
+O[C+]1C=Cc2c(C1=C)cccc2 1006006
+O[BH-]1[NH+]=Cc2c(O1)c(O)ccc2 1006420
+OC1CC(C)(C)N(C(C1)(C)C)[O-] 1006832
+OC1C(=O)c2c(C1=O)cccc2 1007239
+O=c1occ(c2c1cccc2)I 1007643
+O=c1n(C)c2c(n1C)cccc2 1008050
+O=c1cc[nH]c2n1ncc2C#N 1008456
+O=c1cc(O)c2c(o1)cccc2 1008862
+O=c1cc(O)c2c([nH]1)cccc2 1009271
+O=c1cc(Cl)c2c(o1)cccc2 1009678
+O=c1cc(C)c2c(o1)cccc2 1010085
+O=c1cc(C)c2c([nH]1)cccc2 1010494
+O=c1c(O)coc2c1cccc2 1010898
+O=c1c(C)coc2c1cccc2 1011302
+O=c1c(=N)c(=O)c2c1cccc2 1011710
+O=c1[nH]nc(c2c1cccc2)O 1012117
+O=c1[nH]cnc2c1[nH]cc2C#N 1012526
+O=c1[nH]c2cnccc2cc1C 1012931
+O=c1[nH]c2ccccc2nc1C 1013336
+O=c1[nH]c2ccccc2cc1C 1013741
+O=c1[nH]c2ccccc2c(=O)[nH]1 1014152
+O=c1[nH]c2ccccc2[nH]c1=O 1014561
+O=[S@H]1=Nc2c(CC1)cccc2C 1014970
+O=S1(=O)[N-]Cc2c(O1)cccc2 1015381
+O=S1(=O)NCc2c(O1)cccc2 1015789
+O=S1(=O)NCNc2c1cccc2 1016195
+O=S1(=O)NCCc2c1cccc2 1016601
+O=S1(=O)N=CNc2c1cncc2 1017008
+O=P1c2ccsc2-c2c1ccs2 1017414
+O=P1OCc2c(CO1)cccc2 1017821
+O=C1c2ccccc2[C@@H](N1C)O 1018231
+O=C1c2ccccc2C(=C)N1C 1018636
+O=C1[C@]2(C)CCC[C@@]1(C)CNC2 1019049
+O=C1[C@H](O)c2c(N1C)cccc2 1019459
+O=C1[C@H](F)c2c(N1C)cccc2 1019869
+O=C1[C@@H]2CCC[C@H]1OC(O2)(C)C 1020284
+O=C1[C@@H](O)c2c(N1C)cccc2 1020695
+O=C1SC=C/C/1=C\1/C=CSC1=O 1021105
+O=C1Oc2ccccc2C[C@H]1C 1021513
+O=C1OC[C@H](c2c1cccc2)O 1021921
+O=C1OC[C@@H](c2c1cccc2)O 1022330
+O=C1OCC[C@@]21CCC[C@]2(C)O 1022741
+O=C1OCCOc2c1cccc2 1023143
+O=C1Nc2ccccc2SC1=C 1023546
+O=C1Nc2ccccc2CN1C 1023949
+O=C1Nc2c([C@H]1O)cc(cc2)F 1024359
+O=C1Nc2c([C@@H]1O)cc(cc2)Br 1024771
+O=C1Nc2c(C31CC3)cccc2 1025178
+O=C1NS(=O)(=O)c2c1cccc2 1025586
+O=C1NCc2c(N1)ccc(c2)Cl 1025994
+O=C1NC[C@@H]2[C@H]1C[N@@H+]1[C@H]2CCC1 1026418
+O=C1NCCC[C@]21CCNC2=O 1026824
+O=C1NCCCC21CCCCC2 1027226
+O=C1NC2(CC2)NC(=O)C1(C)C 1027635
+O=C1NC2(C=C2)NC(=O)C1(C)C 1028045
+O=C1NC(=O)c2c(C1)cccc2 1028452
+O=C1NC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2O1 1028877
+O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1 1029303
+O=C1NC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 1029729
+O=C1NC(=O)[C@@H]2[C@H]1[C@H](C)C=CC2 1030150
+O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1030576
+O=C1NC(=O)NC21CCCCC2 1030981
+O=C1N(C)c2c([C@H]1C)cccc2 1031391
+O=C1N(C)c2c([C@@H]1C)cccc2 1031802
+O=C1COc2c(N1)ccc(c2)F 1032208
+O=C1COc2c(N1)ccc(c2)Cl 1032615
+O=C1CNC(=O)[C@H]2N1CCCC2 1033025
+O=C1CCc2c(O1)ccc(c2)Cl 1033432
+O=C1CCc2c(O1)ccc(c2)Br 1033840
+O=C1CCc2c(N1C)cccc2 1034245
+O=C1CC[C@]2([C@]1(C)CCCC2)O 1034657
+O=C1CC[C@H]2C(=O)[C@]1(C)CCC2 1035071
+O=C1CC[C@@]2([C@@]1(C)CCCC2)O 1035485
+O=C1CCSc2c(N1)cccc2 1035889
+O=C1CCOc2c1c(O)ccc2 1036294
+O=C1CCNc2c(N1)cccc2 1036698
+O=C1CC=Nc2c(N1)cccc2 1037103
+O=C1CC(N2N1CCC2=O)(C)C 1037510
+O=C1CC(C)(C)Cc2c1cc[nH]2 1037919
+O=C1CC(C)(C)CC2=C1CCO2 1038326
+O=C1CC(=O)c2c(O1)cccc2 1038733
+O=C1CC(=Nn2c(N1)nnc2)C 1039140
+O=C1C=Cc2c(CN1)cccc2 1039545
+O=C1C=Cc2c(C1=O)cccc2 1039951
+O=C1C=Cc2c(C1=N)cccc2 1040357
+O=C1C=Cc2c(C1=C)cccc2 1040763
+O=C1C=C[C@]2(C=C1)C=CC(=O)O2 1041176
+O=C1C=CSc2c(N1)cccc2 1041581
+O=C1C=CC(=O)c2c1cccc2 1041988
+O=C1C=CC(=N)c2c1cccc2 1042394
+O1Cc2c(C1)ccc1c2COC1 1042799
+O1BO[C@H]2[C@@H](C1)O[C@H]1[C@@H]2OBO1 1043222
+O/C=C\1/Cc2c(C1=O)cccc2 1043630
+Nn1cnc2c(c1=O)cccc2 1044034
+Nc1nc2nccnc2c(=O)[nH]1 1044441
+Nc1nc2NCCNc2c(=O)[nH]1 1044848
+Nc1nc(N)[nH+]c2c1cccn2 1045255
+Nc1nc(N)[nH+]c2c1cccc2 1045662
+Nc1nc(=O)c2c([nH]1)nccn2 1046071
+Nc1cccc2c1cc[nH]c2=O 1046476
+N=C1c2ccccc2N(C1=O)C 1046881
+N=C1NCCC2(S1)CCCCC2 1047285
+N1[C@@H]2N[C@@H]3[C@H]1N[C@@H]1N[C@H]2N[C@@H]1N3 1047719
+N1Cc2c(C1)c1c([nH]2)cccc1 1048129
+N1CCNCC[NH2+]CCNCC1 1048533
+N1CCNCCNCCNCC1 1048932
+N#Cc1cnc2c(c1)cccc2 1049336
+N#Cc1cccc2c1cccc2 1049738
+N#Cc1ccc2c(c1)cccc2 1050142
+N#Cc1ccc2c(c1)CCCN2 1050546
+N#Cc1ccc(c(c1)C#N)C#N 1050952
+N#Cc1cc(C)cc(c1N)C#N 1051357
+N#Cc1cc(C#N)c(=O)[nH]c1N 1051766
+N#Cc1c(F)c(F)cc(c1F)F 1052172
+N#Cc1c(C)[nH]c2c1cccc2 1052579
+N#C[C@H]1NCCc2c1cccc2 1052985
+N#C[C@H]1CCCc2c1cccc2 1053391
+N#CC1=C(C)NC(=C(C1)C#N)C 1053800
+N#CC1=C(C)C(=N)C(=O)NC1=O 1054210
+N#CC1=C(C#N)C(=O)C=CC1=O 1054619
+N#CC(=c1ccc(=C)cc1)C#N 1055026
+N#C/C=C\C#Cc1ccccc1 1055430
+N#C/C=C\1/OC(C=C1C#N)(C)C 1055840
+Ic1ccc2c(c1O)nccc2 1056243
+Ic1ccc2c(c1)c(=O)cc[nH]2 1056653
+Ic1cc2C=[NH+][BH2-]Oc2c(c1)I 1057067
+Ic1cc(C)c2c(c1)cc(o2)C 1057476
+I/C=C\1/OC(=N)c2c1cccc2 1057885
+I/C=C/1\OC=Nc2c1cccc2 1058292
+Fc1ccc2c(c1)sccc2=O 1058697
+Fc1ccc2c(c1)ccc(=O)o2 1059104
+Fc1ccc2c(c1)c([O-])cc[nH+]2 1059516
+Fc1ccc2c(c1)c(=O)cco2 1059922
+Fc1ccc2c(c1)c(=O)cc[nH]2 1060331
+Fc1ccc2c(c1)C(=O)C(=O)N2 1060740
+Fc1ccc2c(c1)C(=N)C(=O)N2 1061149
+Fc1cc2nccnc2cc1F 1061550
+Fc1cc2ccccc2cc1F 1061951
+F[B-]1(F)[NH+]=Cc2c(O1)cccc2 1062364
+F[B-]1(F)OC=Cc2[n+]1cncc2 1062774
+F[B-]1(F)OC=Cc2[n+]1cccc2 1063184
+F/C=C/1\CNCC2=CCCC[C@H]12 1063594
+Cn1ccc2c(c1=O)cccc2 1063998
+Cn1c(=O)ccc2c1ncnc2 1064402
+Cn1c(=O)ccc2c1cccc2 1064806
+Clc1cnc2c(c1)ccc(c2)Cl 1065213
+Clc1ccc2c(n1)c(C)ccc2 1065621
+Clc1ccc2c(c1)oc(=O)cc2 1066029
+Clc1ccc2c(c1)ccc(n2)C 1066436
+Clc1ccc2c(c1)ccc(=O)o2 1066844
+Clc1ccc2c(c1)ccc(=O)[nH]2 1067255
+Clc1ccc2c(c1)c(=O)cco2 1067663
+Clc1ccc2c(c1)C(=O)C(=O)N2 1068074
+Clc1ccc2c(c1)C(=N)C(=O)N2 1068485
+Clc1ccc2c(c1)C(=C)C(=O)N2 1068896
+Clc1cc2nccnc2cc1Cl 1069300
+Clc1cc2ccccc2cc1Cl 1069705
+Clc1cc(C)c2c(c1)cc(o2)C 1070115
+Cl[Si-]1(Cl)(Cl)NCc2[n+]1cccc2 1070531
+Cc1nc2ccccc2nc1C 1070936
+Cc1nc2ccccc2c(=O)o1 1071340
+Cc1nc2ccccc2c(=O)[nH]1 1071747
+Cc1n[nH]c2c1cc(cn2)C#N 1072154
+Cc1cccc2c1c(=O)[nH]cn2 1072561
+Cc1ccc2c(n1)[nH]ccc2=O 1072968
+Cc1ccc2c(c1)oc(=O)cc2 1073374
+Cc1ccc2c(c1)cccc2C 1073777
+Cc1ccc2c(c1)ccc(n2)Cl 1074183
+Cc1ccc2c(c1)ccc(c2)O 1074589
+Cc1ccc2c(c1)ccc(=O)o2 1074995
+Cc1ccc2c(c1)c(C)ccn2 1075400
+Cc1ccc2c(c1)c(=O)cco2 1075806
+Cc1ccc2c(c1)C(=O)C(=O)N2 1076215
+Cc1ccc(c2c1cccc2)C 1076618
+Cc1cc2ccccc2c(=O)o1 1077022
+Cc1cc(C)nc2c1c(=O)[nH]s2 1077431
+Cc1cc(C)c2c(n1)nccc2 1077837
+Cc1cc(C)c2c(n1)cccc2 1078242
+Cc1cc(C)c2c(c1)oc(c2)C 1078649
+Cc1cc(C)c2c(c1)cc(o2)C 1079056
+Cc1cc(=O)n2c(n1)cccc2 1079462
+Cc1cc(=O)n2c(n1)CCCC2 1079868
+Cc1cc(=O)c2c(o1)cccc2 1080274
+C[Si]1(C)NC=C2C1=CN[Si]2(C)C 1080687
+C[Si](C#Cc1cccnc1)(C)C 1081096
+C[Si](C#Cc1ccccn1)(C)C 1081504
+C[Si](C#Cc1ccccc1)(C)C 1081912
+C[N+]1=CC(c2c1cccc2)(C)C 1082322
+C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C 1082746
+C[C@H]1c2ccccc2[BH2-][N+]1(C)C 1083161
+C[C@H]1O[C@@H]2[C@H](C1)[C@@H](O)[C@@H](CO2)O 1083591
+C[C@H]1NC(=O)c2c(N1)cccc2 1084001
+C[C@H]1N=NC=Cc2c1cccc2 1084408
+C[C@@H]1CCc2c(C1=O)cccc2 1084817
+C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H](C2)C 1085241
+C[C@@H]1CC[C@H]2C(=C1)C=C[C@@H](C2)C 1085662
+C[C@@H]1CC(c2c1cccc2)(C)C 1086072
+CN1[C@@H]2CCCC[C@H]2N([P@H+]1[BH3-])C 1086494
+CN1C[C@@H]2CN(C[C@H](C1)C2=O)C 1086910
+CN1CCc2c(C1=O)cccc2 1087314
+CN1CC(=O)N2[C@H](C1=O)CCC2 1087725
+CN1C(=O)c2c(C1=O)cccc2 1088132
+CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2 1088549
+CN1C(=O)N(C)C(=O)C(=C)C1=O 1088960
+CC=C1C(=O)OC(OC1=O)(C)C 1089368
+CC1C(=O)c2c(C1=O)cccc2 1089775
+CC1=Cc2c(C1)c(C)ccc2C 1090181
+CC1=CCn2c(=N1)sc(=C)c2=O 1090590
+CC1=CCC[C@]2([C@H]1CCCC2)C 1091002
+CC1=CCC[C@@]2([C@@H]1CCCC2)C 1091415
+CC1=CCC2=C(N1)CCCC2=O 1091821
+CC1=C2C(=O)OC[C@@]2(CCC1)C 1092232
+CC1=C(C)S/C(=C/2\SC=CS2)/S1 1092644
+CC1(C)[NH+]=CC2(C1)CCCCC2 1093058
+CC1(C)COC2(OC1)C=CC=C2 1093465
+CC1(C)CCc2c(O1)cccc2 1093870
+CC1(C)CCCc2c1cccc2 1094273
+CC1(C)C=Cc2c(O1)cccc2 1094679
+CC(C#Cc1ccccc1)(O)C 1095083
+CC#[N+][BH-]1[C@@H]2CCC[C@H]1CCC2 1095501
+CC#Cc1ccc(cc1)C#CC 1095904
+C=C1c2ccsc2-c2c1ccs2 1096309
+C=C1c2ccccc2N(C1=O)C 1096716
+C=C1Nc2c(C1(C)C)cccc2 1097122
+C=C1NC(=O)c2c(N1)cccc2 1097529
+C=C1C[C@H]2O[C@@H]1c1c2cccc1 1097942
+C=C1COc2c(C1=O)cccc2 1098347
+C=C1CCc2c(C1=O)cccc2 1098752
+C=C1C(=O)c2c(C1=O)cccc2 1099160
+C=C1C(=O)C(=C)C(=O)C(=C)C1=O 1099573
+C1Oc2c(O1)cc1c(c2)occ1 1099980
+C1O[C@H]2[C@@H](C1)c1c(N2)cccc1 1100396
+C1O[C@@H]2[C@H](N1)c1c(C2)cccc1 1100812
+C1O[C@@H]2[C@H](C1)c1c(N2)cccc1 1101228
+C1N[C@H]2[C@@H](C1)c1c(N2)cccc1 1101644
+C1N[C@@H]2[C@H](C1)c1c(N2)cccc1 1102060
+C1NCC[NH2+]CC[NH2+]CC[NH2+]C1 1102474
+C1NCCSCCSCCSC1 1102873
+C1NCCC[NH2+]CCC[NH2+]CC1 1103285
+C1Cc2c(C1)cc1c(c2)CCC1 1103692
+C1Cc2c(C1)c1c([nH]2)cccc1 1104102
+C1C[C@H]2NCCn3c2c(C1)cc3 1104511
+C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1 1104928
+C1CNCC[NH2+]CCNCC[NH2+]1 1105337
+C1CNCCOCCNCCO1 1105736
+C1CC[C@]23[C@@H](C1)C[C@@H](O3)OC=C2 1106157
+C1CCCc2c(CC1)nccc2 1106560
+C1CCCCCCCCCCC1 1106959
+C1=Cc2c3c([CH-]1)[cH-]cc3ccc2 1107373
+C1=Cc2[cH-]cc3c2c([CH-]1)ccc3 1107787
+C1=C[C@H]2O[C@@H]1[C@@H]1[C@H]2[C@@H]2O[C@H]1C=C2 1108221
+C1=CC2=CC=CC3=C[CH-]C(=C1)[C+]23 1108638
+C/C=C\1/C(=O)OC(=O)C1=C(C)C 1109050
+C/C=C/1\C(=O)OC(=O)C1=C(C)C 1109462
+Brc1ccc2c(c1)cccc2Br 1109867
+Brc1ccc2c(c1)ccc(c2)Br 1110276
+Brc1ccc2c(c1)ccc(=O)o2 1110685
+Brc1ccc2c(c1)cc(cc2)Br 1111093
+Brc1ccc2c(c1)c(=O)cco2 1111502
+Brc1ccc2c(c1)NC(=O)C2=C 1111911
+Brc1ccc2c(c1)CC(=O)N2C 1112319
+Brc1ccc2c(c1)C(=O)NC2=O 1112728
+Brc1ccc2c(c1)C(=O)C(=O)N2 1113139
+Brc1ccc2c(c1)C(=N)C(=O)N2 1113550
+Brc1cc2CNCNc2c(c1)Br 1113956
+Brc1cc(C)c2c(c1)cc(o2)C 1114366
+Brc1cc(Br)c2c(c1)nccc2 1114774
+Brc1c(Br)cc2n1CCNC2=O 1115182
+Br/C=C/1\CCCc2c1cccc2 1115590
+c1sc2c(n1)[nH]c1c2scn1 1115998
+c1ccc2c(c1)[C@H]1C[C@H]1C=C2 1116381
+c1cc2c[nH+]p3[n+]2c(c1)c[nH+]3 1116764
+c1cc2c(s1)sc1c2ccs1 1117137
+c1cc2c(s1)c1c(s2)ccs1 1117514
+c1cc2c(s1)c1c([nH]2)ccs1 1117894
+c1cc2c(s1)[C@@H]1CC[C@H]2CC1 1118277
+c1cc2c(-c3c([SiH2]2)ccs3)s1 1118658
+c1cc2C=[NH+][Se+]3[n+]2c(c1)C=[NH+]3 1119050
+[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[SiH2]O2 1119447
+[OH2+]c1ccc2c(c1)cccc2 1119827
+[O-]c1cccc2c1nccc2 1120198
+[O-]c1ccc2c(c1)cccc2 1120571
+[O-]c1ccc2c([nH+]1)cccc2 1120948
+[O-]c1cc(C)c(c(=O)[nH]1)C#N 1121328
+[O-]c1cc(=O)n(c(=O)n1C)C 1121705
+[O-][n+]1cn(c2c1cccc2)[O-] 1122084
+[O-][n+]1ccnc2c1cccc2 1122458
+[O-][n+]1cccc2c1cccc2 1122832
+[O-][n+]1ccc2c(c1)cccc2 1123208
+[O-][N+]1=C[N+](=O)C(C1(C)C)(C)C 1123593
+[O-][N+]1=C[C@H]2[C@@H](C1)OC(O2)(C)C 1123983
+[O-]N1C=[N+](C(C1(C)C)(C)C)[O-] 1124367
+[O-]N1C(C)(C)CCCC1(C)C 1124742
+[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CN1 1125127
+[NH3+]c1cccc2c1cccc2 1125500
+[NH2+]=[P@@H]1[N-]P(=NP(=N1)(Cl)Cl)(Cl)Cl 1125894
+[N-]=C=C1S[N-]C2=C1SC=CS2 1126279
+[2H]c1cc([2H])c(c(c1[2H])[2H])[2H] 1126669
+[2H]c1c([2H])[nH+]c(c(c1[2H])[2H])[2H] 1127060
+S=c1occc2c1cccc2 1127429
+S=c1[nH]c2c(s1)c(=O)[nH]cn2 1127810
+Oc1cccc2c1nccc2 1128180
+Oc1cccc2c1cccc2 1128548
+Oc1cccc2c1[nH+]ccc2 1128920
+Oc1cccc2c1CC=CC2 1129289
+Oc1ccc2c(c1)nccc2 1129659
+Oc1ccc2c(c1)cccc2 1130029
+Oc1ccc2c(c1)C(=O)CC2 1130402
+Oc1cc[o+]c2c1cccc2 1130773
+O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 1131164
+O[C@H]1c2ccccc2C1(C)C 1131538
+O[C@H]1OC[C@H]2[C@@H]1OC(O2)(C)C 1131923
+O[C@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1132308
+O[C@H]1CC=Cc2c1cccc2 1132681
+O[C@H]1CC(C)(C)C=C(C1=O)C 1133059
+O[C@@H]1c2ccccc2C1(C)C 1133434
+O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1133829
+O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1134224
+O[C@@H]1Cn2cc[nH+]c2C[C@H]1O 1134605
+O[C@@H]1C[N@@]2[C@H]([C@@H]1O)[C@H](CC2)O 1134999
+O[C@@H]1C[C@H]2C([C@]1(C)cc2)(C)C 1135385
+O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C 1135773
+O[C@@H]1CO[C@H]2[C@@H]1OC(O2)(C)C 1136159
+O[C@@H]1CO[C@@H]2[C@H]1OC(O2)(C)C 1136545
+O[C@@H]1CCc2c(N1)cccc2 1136920
+O[C@@H]1CCOc2c1cccc2 1137293
+O[C@@H]1CCO[C@H]2[C@H]1OCOC2 1137674
+O[C@@H]1CC=Cc2c1cccc2 1138048
+O[C@@H]1CC(C)(C)C=C(C1=O)C 1138427
+OC1CCC(CC1)(C#N)C#N 1138799
+O=c1ocnc2c1cccc2 1139168
+O=c1occc2c1cccc2 1139537
+O=c1nc[n-]c2c1ccnc2 1139909
+O=c1cnc2c(o1)cccc2 1140280
+O=c1cnc2c([nH]1)cccc2 1140654
+O=c1ccsc2c1cccc2 1141023
+O=c1ccoc2c1cccc2 1141393
+O=c1ccnc2n1cccc2 1141762
+O=c1cccc2n1cccc2 1142131
+O=c1ccc2c(o1)cccc2 1142502
+O=c1ccc2c([nH]1)ncnc2 1142876
+O=c1ccc2c([nH]1)cccc2 1143250
+O=c1cc[nH]c2c1cncn2 1143622
+O=c1cc[nH]c2c1cccn2 1143994
+O=c1cc[nH]c2c1cccc2 1144366
+O=c1[nH]ncc2c1cccc2 1144738
+O=c1[nH]cnc2c1nccn2 1145110
+O=c1[nH]cnc2c1cccc2 1145482
+O=c1[nH]ccc2c1ccn2C 1145854
+O=c1[nH]ccc2c1cccn2 1146226
+O=c1[nH]ccc2c1cccc2 1146598
+O=c1[nH]c(=O)n2n1CC=CC2 1146974
+O=c1[nH]c(=O)c2c([nH]1)nc[nH]2 1147357
+O=[S@H]1=Nc2c(CC1)cccc2 1147733
+O=[P@]12C[N@]3C[N@@](C2)C[N@@](C1)C3 1148123
+O=[N+]1C(C)(C)CCCC1(C)C 1148500
+O=S1(=O)NCc2c1cccc2 1148872
+O=S1(=O)N=Cc2c1cccc2 1149246
+O=S1(=O)C=Cc2c1cccc2 1149620
+O=C1[C@@H]2C[N@@]3C[C@H]1C[N@](C2)C3 1150010
+O=C1[C@@H](C)Nc2c1cccc2 1150386
+O=C1Oc2c(C1)cc(cc2)Cl 1150760
+O=C1O[C@H]2C([C@]1(C)CC2)(C)C 1151143
+O=C1O[C@@H]2C([C@@]1(C)CC2)(C)C 1151527
+O=C1O[C@@H]([C@]2(N1CCO2)C)C 1151908
+O=C1O[BH-]2[N+](C1)(C)CC(=O)O2 1152291
+O=C1OC[C@H]2[C@@H]1OC(O2)(C)C 1152673
+O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1 1153063
+O=C1OC[C@@H]2[C@H]1OC(O2)(C)C 1153445
+O=C1OCCc2c1cccc2 1153814
+O=C1OC(C)(C)OC(=O)C1C 1154188
+O=C1OC(C)(C)OC(=O)C1=C 1154563
+O=C1OC(=O)c2c1cccc2 1154935
+O=C1OC(=O)[C@@H]2[C@H]1CC=CC2 1155317
+O=C1OC(=C)c2c1cccc2 1155689
+O=C1Nc2c([C@H]1O)cccc2 1156064
+O=C1Nc2c([C@H]1C)cccc2 1156439
+O=C1Nc2c([C@@H]1O)cccc2 1156815
+O=C1Nc2c([C@@H]1C)cccc2 1157191
+O=C1Nc2c(C1)cc(cc2)F 1157564
+O=C1Nc2c(C1)cc(cc2)Cl 1157938
+O=C1Nc2c(C1)cc(cc2)C 1158312
+O=C1Nc2c(C1)cc(cc2)Br 1158686
+O=C1N[C@H](c2c1cccc2)O 1159062
+O=C1N[C@@]2(C)CC[C@@H]1C(=O)N2 1159445
+O=C1N[C@@H](c2c1cccc2)O 1159821
+O=C1N[C@@H](c2c1cccc2)C 1160197
+O=C1NNC(=O)C21CCCC2 1160569
+O=C1NCc2c1cccc2N 1160938
+O=C1NCc2c(O1)cccc2 1161309
+O=C1NCc2c(N1)cccc2 1161680
+O=C1NCc2c(C1)cccc2 1162051
+O=C1NCSc2c1cccc2 1162420
+O=C1NCNc2c1cccc2 1162790
+O=C1NCCn2c1ccc2Br 1163160
+O=C1NCCc2c1cccc2 1163530
+O=C1NCC2(C1)CCCCC2 1163901
+O=C1NC(=O)c2c1nccc2 1164273
+O=C1NC(=O)c2c1cccc2 1164645
+O=C1NC(=O)[C@@H]2[C@H]1CCCC2 1165026
+O=C1NC(=O)[C@@H]2[C@H]1CC=CC2 1165408
+O=C1NC(=O)[C@@H]2C[C@H]1CCC2 1165789
+O=C1NC(=O)N[C@@]21CC=CC2 1166166
+O=C1NC(=O)NC21CCCC2 1166538
+O=C1NC(=O)CC21CCCC2 1166910
+O=C1NC(=O)C2=C1CCCC2 1167283
+O=C1NC(=N)c2c1cccc2 1167655
+O=C1NC(=C)c2c1cccc2 1168027
+O=C1N(C)Cc2c1cccc2 1168398
+O=C1Cc2c(N1C)cccc2 1168769
+O=C1Cc2c(N1)cc(cc2)Br 1169143
+O=C1Cc2c(N1)c(Cl)ccc2 1169518
+O=C1Cc2c(N1)c(Br)ccc2 1169893
+O=C1C[C@@H]2N1CC([S@@]2=O)(C)C 1170277
+O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1170662
+O=C1C[C@@H](c2c1cccc2)O 1171038
+O=C1C[C@@H](c2c1cccc2)C 1171414
+O=C1CSc2c(N1)cccc2 1171785
+O=C1CSC2(N1)CCCCC2 1172157
+O=C1COc2c(N1)cccc2 1172529
+O=C1CO[B-]2(O1)OCC(=O)O2 1172906
+O=C1CNc2c(N1)cccc2 1173277
+O=C1CNP2(O1)NCC(=O)O2 1173651
+O=C1CNC(=O)[C@H]2N1CCC2 1174028
+O=C1CN=Cc2c(N1)scc2 1174400
+O=C1CCc2c1cccc2Br 1174771
+O=C1CCc2c(O1)cccc2 1175143
+O=C1CCc2c(N1)cccc2 1175514
+O=C1CC[C@]2([C@H](C1)CCC2)C 1175894
+O=C1CC[C@@H]2[C@@H](C1)CCCC2 1176275
+O=C1CC[C@@H]2C(=C1)CCCC2 1176652
+O=C1CCOc2c1cccc2 1177021
+O=C1CCNc2c1cccc2 1177390
+O=C1CCCc2c1cccc2 1177759
+O=C1CCC2(CC1)OCCO2 1178130
+O=C1CC=Cc2c1cccc2 1178500
+O=C1CC(C)(C)CC(=O)C1=N 1178875
+O=C1CC(C)(C)CC(=O)C1=C 1179250
+O=C1CC(=O)c2c1cccc2 1179622
+O=C1C=C[C@]2(C=C1)CC=CC2 1179999
+O=C1C=C[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1 1180389
+O=C1C=C[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1 1180779
+O=C1C=CC2(O1)CCCCC2 1181151
+O=C1C=C(c2c1cccc2)[O-] 1181526
+O=C1C=C(Cl)C(=O)C(=C1Cl)Cl 1181905
+O=C1C=C(C)C(=O)C(=C1C)C 1182284
+O=C1C(=O)Nc2c1cccc2 1182656
+O=C1C(=C)Sc2c1cccc2 1183028
+O=C1C(=C)Oc2c1cccc2 1183401
+O=C1C(=C)Nc2c1cccc2 1183773
+O=C1C(=C)Cc2c1cccc2 1184145
+O1COCC2(C1)COCOC2 1184515
+O1CC[N+]23[SiH-]1(OCC3)OCC2 1184895
+O1BOCC2(C1)COBOC2 1185266
+O1BOBO[B-]21OBOBO2 1185637
+Nc1ncnc2c1cccc2 1186005
+Nc1nc2occc2c([nH+]1)N 1186379
+Nc1nc2[nH]ccc2c([nH+]1)N 1186756
+Nc1nc(N)c2c(n1)[nH]cn2 1187131
+Nc1nc(Cl)c2c(n1)[nH]cn2 1187507
+Nc1cnnc2c1cccc2 1187876
+Nc1cccc2c1cccc2 1188244
+Nc1ccc2c(n1)cccc2 1188614
+Nc1ccc2c(c1)cncn2 1188984
+Nc1ccc2c(c1)cccc2 1189354
+Nc1ccc2c([nH+]1)cccc2 1189728
+Nc1cc(=O)n(c(=O)n1C)C 1190102
+Nc1[nH]c(=O)c2c(n1)[nH]cn2 1190481
+Nc1[nH]c(=O)c2c(n1)[nH]cc2 1190860
+Nc1[nH]c(=O)c2c(n1)[nH]c[nH+]2 1191243
+Nc1[nH+]ccc2c1cccc2 1191615
+N=c1occc2c1cccc2 1191984
+N=c1ccc2c(o1)cccc2 1192355
+N=c1[nH]ncc2c1cccc2 1192727
+N=c1[nH]cnc2c1cccc2 1193099
+N=C1OCCc2c1cccc2 1193468
+N=C1OC(=C)c2c1cccc2 1193840
+N=C1NC(=N)c2c1cccc2 1194212
+N=C1N=C(c2c1cccc2)N 1194584
+N=C1C[C@@H]2C([C@@]1(C)CC2)(C)C 1194968
+N=C1CCCc2c1cccc2 1195337
+N=C1C(=O)Nc2c1cccc2 1195709
+N1C[C@H]2[C@@H](C1)[N@]1[C@@H](C2)CSC1 1196100
+N1C[C@@H]2[C@H](C1)[N@@]1[C@H](C2)CSC1 1196492
+N1CCc2c(CC1)cccc2 1196863
+N#Cc1csc2c1CCCC2 1197232
+N#Cc1cnn2c1nccc2 1197602
+N#Cc1cnc(c(c1)C#N)N 1197974
+N#Cc1cccc(c1N)C#N 1198344
+N#Cc1ccc2c(c1)cc[nH]2 1198718
+N#Cc1ccc2c(c1)[nH]cn2 1199092
+N#Cc1cc2c([nH]1)cccc2 1199466
+N#Cc1cc(Cl)ccc1C#N 1199837
+N#Cc1c[nH]c2c1cccc2 1200210
+N#C[C@H]1CNc2c1cccc2 1200583
+N#C[C@H]1CCC[C@]([C@@H]1C)(C)O 1200966
+N#C[C@@H]1CCC[C@@]([C@H]1C)(C)O 1201350
+N#CC(=C1C=COC=C1)C#N 1201723
+N#C/C=C\1/OC(=O)C(=C1Cl)Cl 1202102
+N#C/C=C\1/C=CCC(C1)(C)C 1202480
+N#C/C=C/1\C=CCC(C1)(C)C 1202856
+Ic1cnc2c(c1)cccc2 1203226
+Ic1cccc2c1cccc2 1203595
+Ic1ccc2c(c1)cccn2 1203966
+Ic1ccc2c(c1)cc(o2)C 1204339
+Ic1cc(C)c2c(c1)cco2 1204712
+Ic1c[nH]c2c1c(N)ncn2 1205086
+Fc1cncc2c1cccc2 1205455
+Fc1cccc2c1nccc2 1205823
+Fc1cccc2c1cccc2 1206191
+Fc1ccc2c(c1)cccc2 1206561
+Fc1ccc2c(c1)cc(o2)C 1206933
+Fc1ccc2c(c1)CCCO2 1207303
+Fc1cc2[nH]cnc2cc1F 1207674
+Fc1cc(F)c(c(c1I)F)I 1208046
+Fc1cc(F)c(c(c1F)[NH3+])F 1208425
+Fc1cc(F)c(c(c1F)N)F 1208797
+Fc1cc(F)c(c(c1F)I)F 1209169
+Fc1cc(F)c(c(c1F)F)F 1209542
+Fc1cc(F)c(c(c1F)Br)F 1209915
+Fc1cc(C)c2c(c1)cco2 1210288
+Fc1c[nH]c2c1c(N)ncn2 1210661
+Fc1c(F)cc(c(c1F)F)I 1211033
+F[C@@H]1C[C@H](F)[C@@H]([C@H]([C@@H]1F)C)F 1211429
+F[C@@H]1C[C@H](F)[C@@H]([C@@H]([C@@H]1F)C)F 1211825
+F[B-]1(F)OC=Nc2[n+]1ccs2 1212202
+FP1=NP(=NP(=N1)(F)F)(F)F 1212580
+FC1(F)C(F)(F)C=CC1(F)F 1212958
+Cn1nnc2n(c1=O)cnc2 1213329
+Cn1ncc2c1c(=O)[nH]cn2 1213703
+Cn1nc(c2c1cccc2)Cl 1214074
+Cn1cnc2c(c1=O)cn[nH]2 1214449
+Cn1cnc2c(c1=O)cc[nH]2 1214823
+Cn1cc(c2c1cccc2)C 1215193
+Cn1c(C)cc2c1cccc2 1215563
+Cn1c(Br)cc2c1cccc2 1215934
+Cn1c(=O)[nH]c2c1cccc2 1216309
+Cn1c(=N)sc2c1cccc2 1216680
+Cn1c(=N)[nH]c2c1cccc2 1217055
+Clc1nc[n+]2c(c1)C=CO[BH2-]2 1217435
+Clc1nc(Cl)c2c(n1)[nH]cn2 1217813
+Clc1cnc2c(n1)cccc2 1218186
+Clc1ccnc2c1cccc2 1218556
+Clc1cccc2c1nccc2 1218926
+Clc1cccc2c1cccc2 1219296
+Clc1ccc2c(n1)nccc2 1219668
+Clc1ccc2c(n1)cccc2 1220040
+Clc1ccc2c(n1)[nH]nc2C 1220415
+Clc1ccc2c(c1)nccn2 1220787
+Clc1ccc2c(c1)nccc2 1221159
+Clc1ccc2c(c1)cccn2 1221531
+Clc1ccc2c(c1)cccc2 1221903
+Clc1ccc2c(c1)cc(o2)C 1222277
+Clc1ccc2c(c1)[nH]c(=O)[nH]2 1222658
+Clc1ccc2c(c1)[nH+]ccc2 1223034
+Clc1ccc2c(c1)CCC2=O 1223407
+Clc1cc2O[BH2-]Oc2cc1Cl 1223783
+Clc1cc(Cl)c(c(c1Cl)Cl)Cl 1224162
+Clc1cc(C)c2c(c1)cco2 1224540
+Clc1c(O)cc(c(c1Cl)Cl)Cl 1224917
+Cl[PH+]1N=P(Cl)(Cl)[N-]P(=N1)(Cl)Cl 1225309
+ClP1=NP(=NP(=N1)(Cl)Cl)(Cl)Cl 1225699
+ClC1=CCOc2c1cccc2 1226077
+Cl/C=C/[I+]c1ccc(cc1)C 1226453
+Cc1nccc2c1cccc2 1226823
+Cc1n[nH]c2c1N=CCCN2 1227195
+Cc1n[nH]c2c1CCC(=O)N2 1227569
+Cc1cnc2c(n1)cccc2 1227939
+Cc1cnc2c(c1)cccc2 1228309
+Cc1ccnc2c1cccn2 1228677
+Cc1ccnc2c1cccc2 1229045
+Cc1cccc2c1nccc2 1229413
+Cc1cccc2c1cccc2 1229781
+Cc1ccc2c(n1)scc2N 1230151
+Cc1ccc2c(n1)nccc2 1230522
+Cc1ccc2c(n1)cccc2 1230892
+Cc1ccc2c(c1)cccn2 1231262
+Cc1ccc2c(c1)cccc2 1231632
+Cc1ccc2c(c1)cc(o2)C 1232004
+Cc1ccc2c(c1)[nH]c(=O)o2 1232380
+Cc1ccc2c(c1)CNCO2 1232750
+Cc1ccc2c(c1)CCCN2 1233120
+Cc1ccc2c(c1)CCC=C2 1233491
+Cc1ccc2c([nH+]1)nccc2 1233865
+Cc1ccc(c2c1CNC2)C 1234235
+Cc1ccc(c2c1CCC2)C 1234605
+Cc1cc2occc2cc1C 1234973
+Cc1cc2[nH]cnc2cc1C 1235344
+Cc1cc2[nH+]c[nH]c2cc1C 1235719
+Cc1cc(C)c2n(n1)cnc2 1236091
+Cc1cc(C)c2c(c1)cco2 1236463
+Cc1cc(C)c(c(c1C)C)C 1236835
+Cc1cc(C)c(c(c1C)Br)C 1237208
+Cc1cc(C)[nH]c(=O)c1C#N 1237584
+Cc1cc(C)[n+]2c(n1)nc[n-]2 1237962
+Cc1cc(=O)n2c([nH]1)ncn2 1238338
+Cc1[nH]c2c(c1C)cccc2 1238711
+C[n+]1cn(c2c1cccc2)C 1239084
+C[n+]1ccnc2c1cccc2 1239455
+C[n+]1cccc2c1cccc2 1239826
+C[n+]1ccc2c(c1)cccc2 1240199
+C[Si]1(C)C=Cc2c1cccc2 1240573
+C[Si](C#Cc1scnc1)(C)C 1240948
+C[Si](C#Cc1cccs1)(C)C 1241324
+C[N+]1=CC(=C)c2c1cccc2 1241701
+C[C@]12O[C@H]3C[C@@H](O2)C[C@@H](O1)C3 1242092
+C[C@H]1NC[C@H]2[C@@H]1C(=O)NC2=O 1242477
+C[C@H]1CCc2c(N1)cccc2 1242851
+C[C@H]1C=Cc2c(N1)cccc2 1243226
+C[C@H]1C=C[C@@H]2[C@@H](C1)CCCC2 1243611
+C[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1244006
+C[C@@H]1NCCc2c1cccc2 1244379
+C[C@@H]1CCCc2c1cccc2 1244752
+C[C@@H]1C=Cc2c(N1)cccc2 1245128
+CN1C[C@@H]2CNC[C@H](C1)C2=O 1245508
+CN1CCc2c(C1)cccc2 1245878
+CN1CCCc2c1cccc2 1246246
+CN1CC=Nc2c1cccc2 1246615
+CN1CC(=O)N([C@H](C1=O)O)C 1246993
+CN1C(C)(C)CCCC1(C)C 1247365
+CN1C(=O)[C@@H]2[C@H](C1=O)CNC2 1247748
+CN1C(=O)CC(=O)N(C1=O)C 1248123
+CC=[P-]1(=O)OCC(CO1)(C)C 1248500
+CC1=[NH+]CNc2c1cccc2 1248874
+CC1=CCC[C@@]2(O1)CCCO2 1249249
+CC1(C)[C@H]2[NH+]=CN[C@]1(C)CC2 1249633
+CC1(C)Oc2c(O1)cccc2 1250005
+CC1(C)O[C@H]2[C@H](O1)CC=CC2 1250386
+CC1(C)O[C@H]2[C@@H](O1)CCC=C2 1250768
+CC1(C)O[C@@H]2[C@H](O1)CCCC2 1251149
+CC1(C)Cc2c(O1)cccc2 1251521
+CC1(C)CCc2c1cccc2 1251891
+CC1(C)C=[NH+]c2c1cccc2 1252266
+CC1(C)C=Nc2c1cccc2 1252637
+CC1(C)C=Cc2c1cccc2 1253008
+CC(C#Cc1cccs1)(C)C 1253379
+CC(=C1C(=O)OC(=O)C1=C)C 1253756
+CC#Cc1ccc(c(c1)I)[O-] 1254130
+CC#Cc1c[nH+]c(nc1N)N 1254504
+CC#CC#Cc1ccccc1 1254872
+C=[N+]1C(C)(C)CCCC1(C)C 1255248
+C=CC#Cc1ccc(cc1)C 1255618
+C=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1256009
+C=C1OC=Nc2c1cccc2 1256379
+C=C1CNc2c(N1)cccc2 1256750
+C=C1CCC[C@]2([C@H]1CCC2)C 1257128
+C=C1C=Cc2c(O1)cccc2 1257500
+C=C1C(=O)Oc2c1cccc2 1257872
+C=C1C(=O)Nc2c1cccc2 1258244
+C=C1C(=O)Nc2[n+]1cccc2 1258619
+C1NP23[N+](C1)(CCN3)CCN2 1258996
+C1Cn2c(O1)c1[n+](c2)CCO1 1259374
+C1C[N@@]2CCO[Si@@H](O1)OCC2 1259754
+C1C[C@H]2O[C@@H]1c1c2cccc1 1260134
+C1C[C@H]2C[C@@H]1c1c2cccc1 1260513
+C1C[C@H]2CC[C@@H]1c1c2csc1 1260892
+C1CSc2c(NC1)cccc2 1261263
+C1COc2c(CN1)cccc2 1261634
+C1CNP2(=N[PH2]=N[PH2]=N2)NC1 1262015
+C1CCCc2c(CC1)[nH]nn2 1262391
+C1CCC2(CC1)CCN=CS2 1262762
+C1C=Nc2c(SC1)cccc2 1263134
+C1C=Nc2c(NC1)cccc2 1263506
+C1C=Nc2c(N=C1)cccc2 1263878
+C1C=Nc2c(CS1)cccc2 1264249
+C1=C[C@H]2O[C@@H]1c1c2cccc1 1264630
+C1=CNc2c(CS1)cccc2 1265001
+C/C=C/1\C(=O)OC(=CC1=O)C 1265379
+Brc1cnc2c(c1)ncn2C 1265750
+Brc1cccc2c1cccn2 1266120
+Brc1cccc2c1cccc2 1266490
+Brc1ccc2c(c1)ccn2C 1266862
+Brc1ccc2c(c1)cccn2 1267234
+Brc1ccc2c(c1)cccc2 1267606
+Brc1ccc2c(c1)cc(o2)C 1267980
+Brc1ccc2c(c1)cc([nH]2)C 1268357
+Brc1ccc2c(c1)CNCO2 1268729
+Brc1ccc2c(c1)CCCO2 1269101
+Brc1ccc2c(c1)CCCC2 1269473
+Brc1ccc2c(c1)CCC2=O 1269846
+Brc1cc2[nH]c(=O)[nH]c2nc1 1270225
+Brc1cc(C)c2c(c1)cco2 1270599
+Brc1cc(Br)c(c(c1Br)Br)Br 1270977
+c1cnc2c(c1)nccc2 1271351
+c1cnc2c(c1)cccn2 1271688
+c1cnc2c(c1)c[nH+]cc2 1272029
+c1ccc2c(n1)nccn2 1272366
+c1ccc2c(c1)ncnc2 1272703
+c1ccc2c(c1)nccn2 1273040
+c1ccc2c(c1)nccc2 1273377
+c1ccc2c(c1)cnnc2 1273714
+c1ccc2c(c1)cncc2 1274051
+c1ccc2c(c1)cccc2 1274388
+c1ccc2c(c1)c[nH+]nc2 1274729
+c1ccc2c(c1)c[nH+]cc2 1275070
+c1ccc2c(c1)[nH+]ncn2 1275411
+c1ccc2c(c1)[nH+]cnc2 1275752
+c1ccc2c(c1)[nH+]ccn2 1276093
+c1ccc2c(c1)[nH+]ccc2 1276434
+c1ccc2c(c1)SN=CN2 1276772
+c1ccc2c(c1)C=[NH+][BH2-]O2 1277120
+c1ccc2c(c1)C=[NH+]CN2 1277462
+c1ccc2c(c1)C=[NH+]CC2 1277804
+c1ccc2c(c1)C=NNC2 1278142
+c1ccc2c(c1)C=NCC2 1278480
+c1ccc2[n+](c1)cccc2 1278820
+c1ccc2-c(cc1)ccc2 1279158
+c1cc[cH+]c2c(c1)cc[cH-]2 1279503
+c1cc[cH+]c2c(c1)[cH-]cc2 1279848
+c1c[c-]c2c(c1)cccc2 1280188
+c1[c-][c-]c2c(n1)nc[c-]c2 1280534
+[n-]1cnc2c1[nH+]cc(c2)Br 1280879
+[n-]1cnc2[n+]1ccc(n2)C 1281223
+[c-]1[c-]cc2c([c-]1)c[c-]cn2 1281572
+[Se]=c1[nH]c2c([nH]1)cccc2 1281919
+[O-]n1n[nH+]c2c1cccc2 1282262
+[O-]c1[nH]c2c([nH+]1)cccc2 1282609
+[O-]c1[nH]c2[n+](c1)cccc2 1282955
+[O-][n+]1n[nH]c2c1cccc2 1283299
+[O-]C1=CC(=O)OC(O1)(C)C 1283643
+[O-]C1=CC(=O)CC(C1)(C)C 1283987
+[NH2+]=c1[nH]cnc2c1nc[nH]2 1284334
+[NH2+]=[B-]1[C@@H]2CCC[C@H]1CCC2 1284687
+[NH2+]=[B-]1OC(C(O1)(C)C)(C)C 1285037
+[NH2+]=[B-]1NCc2c1cccc2 1285381
+[NH2+]1CCc2c(C1)cccc2 1285723
+[BH2-]=C1NC(CC1(C)C)(C)C 1286068
+[BH-]1=[NH+]c2c(C=C1)cccc2 1286415
+[BH+2]123[BH+3]456[BH+3]781[BH+3]192[BH+3]234[BH+3]345[BH+3]567[BH+3]681[BH+3]923[BH+2]456 1286826
+[2H]C([N+]([2H])([2H])[2H])C([2H])([2H])[2H] 1287191
+[2H]C(C(=N)C([2H])([2H])[2H])([2H])[2H] 1287551
+S=c1sc2c([nH]1)cccc2 1287892
+S=c1[nH]cc2n1cccc2 1288233
+S=c1[nH]c2c([nH]1)cccc2 1288578
+S=[P@@H]1C=C2C(=C1)CCCC2 1288924
+S1[C@@H]2S[C@@H]3S[C@H]1S[C@H](S2)S3 1289283
+S1SSc2c(SS1)csc2 1289626
+Oc1csc2c1cccc2 1289967
+Oc1ccc2c(c1)scn2 1290305
+Oc1ccc2c(c1)scc2 1290643
+Oc1ccc2c(c1)occ2 1290981
+Oc1ccc2c(c1)cc[nH]2 1291321
+Oc1ccc2c(c1)[nH]nc2 1291661
+Oc1ccc2c(c1)OCO2 1291998
+Oc1cc(C)c(c(c1)C)Cl 1292338
+Oc1cc(Br)c(cc1Br)O 1292678
+O[C@H]1C[C@H](O)C(=C)C(=C)C1 1293029
+O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)C 1293383
+O[C@H]1CCc2c1cccc2 1293722
+O[C@@H]1C[NH2+][C@H]([C@H]([C@H]1O)O)C 1294081
+O[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)O 1294438
+O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C 1294795
+O[C@@H]1C[C@@H]2C([C@H]1CC2)(C)C 1295148
+O[C@@H]1C[C@@H](O)[C@@H](C(=O)C1)O 1295503
+O[C@@H]1CO[C@H]2[C@@H](C1)OCC2 1295854
+O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)O 1296208
+O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)C 1296562
+O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O 1296917
+O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O 1297272
+O[C@@H]1CO[C@@H]([C@H]([C@H]1O)O)O 1297627
+O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)[NH3+])O 1297988
+O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O 1298344
+O[C@@H]1CN[C@]2([C@@H]1CCC2)C 1298694
+O[C@@H]1CCc2c1cccc2 1299034
+O[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1299385
+O[C@@H]1C=Nc2c1cccc2 1299726
+OCC#Cc1ccccc1 1300060
+OC1Cc2c(C1)cccc2 1300397
+OC1C(=O)NC(=O)NC1=O 1300737
+OC1=C[C@H]2[C@@H](C1)C=C(C2)O 1301087
+OC1=C[C+](O)CC(C1)(C)C 1301430
+OC1=CC(=O)CC(C1)(C)C 1301771
+OB1OCc2c1cccc2 1302106
+O=c1sc2c(s1)sc(=S)[nH]2 1302450
+O=c1sc2c([nH]1)cccc2 1302795
+O=c1oc2c([nH]1)cccc2 1303137
+O=c1ccnc2n1ncs2 1303473
+O=c1cccc2n1CCS2 1303810
+O=c1ccc2c([nH]1)[nH]nc2 1304155
+O=c1[nH]sc2c1cccc2 1304494
+O=c1[nH]nnc2n1cnc2 1304834
+O=c1[nH]cnc2c1nn[nH]2 1305176
+O=c1[nH]cnc2c1nc[nH]2 1305518
+O=c1[nH]cnc2c1cn[nH]2 1305860
+O=c1[nH]cnc2c1ccs2 1306199
+O=c1[nH]cnc2c1cc[nH]2 1306542
+O=c1[nH]cnc2c1[nH]cn2 1306884
+O=c1[nH]cnc2c1[nH]cc2 1307226
+O=c1[nH]cc2c(n1)occ2 1307567
+O=c1[nH]c2c([nH]1)cccc2 1307911
+O=c1[nH][se]c2c1cccc2 1308253
+O=c1[nH][nH]c2c1cccn2 1308596
+O=c1[nH][nH]c2c1cccc2 1308938
+O=[P@H]1C=Cc2c1cccc2 1309279
+O=[P@@H]1N[C@H]2[C@H](N1)CCCC2 1309631
+O=[P@@H]1C=Cc2c1cccc2 1309974
+O=S1(=O)OCCC=C2N1C2 1310315
+O=S1(=O)NC[C@H]2[N@@]1CCC2 1310663
+O=S1(=O)N=C[C@@H]2[C@H]1C=NO2 1311014
+O=S1(=O)C=Cc2c1ccs2 1311355
+O=C[O-][H][n+]1ccccc1 1311699
+O=C[O-][H+][N]1=CC=CC=C1 1312044
+O=CO[H][N]1=CC=CC=C1 1312385
+O=CC#Cc1ccccc1 1312720
+O=C1[C@@H]2CNC[C@H]1CNC2 1313065
+O=C1[C@@H]2CCS[C@@H]2C1(Cl)Cl 1313415
+O=C1[C@@H]2CCC[C@H]1CNC2 1313763
+O=C1O[C@@H]2[C@@H]3[C@H]1C[C@H](C2)C3 1314121
+O=C1O[BH-]2[NH+](C1)CC(=O)O2 1314470
+O=C1OCc2c1cccc2 1314806
+O=C1OC[C@H]2[C@H]1CCC=C2 1315151
+O=C1OC[C@@H]2[C@@H]1CCC=C2 1315498
+O=C1OCC2=C1CCCC2 1315835
+O=C1N[C@H]2CC[C@@H]1C(=O)N2 1316183
+O=C1N[C@@H]2[C@H](N1)NC(=O)N2 1316533
+O=C1N[C@@H]2[C@@](C1)(C)OC2=O 1316883
+O=C1NCc2c1cccc2 1317219
+O=C1NC[C@@H]2[C@H]1CCCC2 1317564
+O=C1NCNC(=O)C1(C)C 1317903
+O=C1NCCn2c1ccc2 1318239
+O=C1NCCc2c1[nH]nc2 1318578
+O=C1NCC(=O)N(CN1)C 1318917
+O=C1NC=[NH+]C(=O)C1(C)C 1319261
+O=C1NC=NC21CCCC2 1319598
+O=C1NC=C2C1=CNC2=O 1319937
+O=C1NC(=O)c2c1scc2 1320276
+O=C1NC(=O)c2c1csc2 1320616
+O=C1NC(=O)[C@@H]2[C@H]1CNC2 1320965
+O=C1NC(=O)C(=N)C(=O)N1 1321308
+O=C1NC(=O)C(=C)C(=O)N1 1321651
+O=C1Cc2c(O1)cccc2 1321989
+O=C1Cc2c(N1)cccc2 1322327
+O=C1C[C@H]2C([C@@H]1CC2)(C)C 1322676
+O=C1C[C@@H]2N1CC(S2)(C)C 1323021
+O=C1C[C@@H]2CCC[C@H](C1)N2 1323369
+O=C1C[C@@H]2C([C@H]1CC2)(C)C 1323718
+O=C1COc2c1cccc2 1324054
+O=C1CNc2c1cccc2 1324390
+O=C1CN2[PH2](O1)OC(=O)C2 1324735
+O=C1CCc2c1cccc2 1325072
+O=C1CC[N@@]2N1C=CCC2 1325413
+O=C1CC[C@@]2(C[C@H]1CC2)O 1325759
+O=C1CC[C@@H]2[C@@H](C1)CCN2 1326107
+O=C1CCCc2c1cc[nH]2 1326446
+O=C1CCC[C@H]2N1CCO2 1326786
+O=C1CCC[C@H]2N1CCC2 1327126
+O=C1CCC[C@@H]2N1CCO2 1327467
+O=C1CCC[C@@H]2N1CCC2 1327808
+O=C1CCCCCCCN1 1328142
+O=C1CCCCCCC1=C 1328477
+O=C1CCCC2=C1CCO2 1328814
+O=C1CCC2=C1OCCC2 1329151
+O=C1CC2(N1)CCCCC2 1329489
+O=C1CC(=O)OC(O1)(C)C 1329830
+O=C1CC(=O)N(C(=O)N1)C 1330172
+O=C1C=Cc2c1cccc2 1330509
+O=C1C=CN2[C@@H](C1)CCC2 1330853
+O=C1C=CCc2c1cno2 1331190
+O=C1C=CC2(O1)CCCC2 1331529
+O=C1C2CCN(C1=C)CC2 1331868
+O1[SiH-]2(O[SiH-]31NC=[NH+]3)NC=[NH+]2 1332227
+O1CCc2c(C1)cccc2 1332566
+O1CCc2[n+]([BH2-]1)cccc2 1332911
+Nc1noc2c1cccc2 1333246
+Nc1ncnc2c1nc[nH]2 1333584
+Nc1ncnc2c1cn[nH]2 1333922
+Nc1ncnc2c1cc[nH]2 1334260
+Nc1ncnc2c1[nH]cc2 1334598
+Nc1ncnc2c1[nH+]c[nH]2 1334940
+Nc1nc2c(s1)cccc2 1335277
+Nc1nc2c([nH]1)cccc2 1335618
+Nc1nc2[nH]ncc2cn1 1335956
+Nc1nc2[nH]cnc2cn1 1336294
+Nc1n[nH]c2c1cccc2 1336632
+Nc1csc2c1cccn2 1336967
+Nc1coc2c1cccc2 1337303
+Nc1ccc2c(c1)OCO2 1337640
+Nc1cc2c(s1)CCCC2 1337977
+Nc1cc(=O)n(c(=O)[nH]1)C 1338322
+Nc1[nH+]cnc2c1nc[nH]2 1338664
+Nc1[nH+]cc2c(n1)[nH]cc2 1339008
+N=c1[nH]cnc2c1nn[nH]2 1339350
+N=CC#Cc1ccccc1 1339685
+N=C1[C@@H]2CCC[C@H]1CNC2 1340030
+N=C1NCc2c1cccc2 1340366
+N=C1CCc2c1cccc2 1340702
+N=C1C=Nc2c1cccc2 1341039
+N=C1C=Cc2c1cccc2 1341376
+N1C[C@H]2[C@]3(C1)C=C[C@H](C2)O3 1341729
+N1CCc2c(C1)cccc2 1342066
+N1CCC2(CC1)OCCO2 1342403
+N1C=Cc2[n+]([BH2-]1)cccc2 1342749
+N#Cc1nccnc1C#N 1343084
+N#Cc1ncc(nc1)C#N 1343421
+N#Cc1cncc(c1)C#N 1343758
+N#Cc1ccccc1C#N 1344093
+N#Cc1cccc(c1)C#N 1344430
+N#Cc1cc(F)cc(c1)F 1344768
+N#Cc1cc(C)cc(c1)C 1345106
+N#CC1=CNC=C(C1)C#N 1345445
+N#CC1(C#N)CCC=CC1 1345783
+N#CC(=C1NCCN1)C#N 1346121
+N#CC(=C1C=C[CH+]S1)C#N 1346464
+N#C/C=C/1\C=CC(=O)C=C1 1346808
+Ic1scc2c1OCCO2 1347143
+Ic1cccc2c1nn[nH]2 1347483
+Ic1ccc2c(c1)cco2 1347821
+Ic1ccc2c(c1)cc[nH]2 1348162
+Ic1cc(I)c(c(c1)I)N 1348502
+I[C@H]1CC(=O)N2[C@H]1CCC2 1348851
+Fc1nc(F)c(cc1F)F 1349189
+Fc1cccn2c1nnc2 1349524
+Fc1ccc2c(c1)scn2 1349861
+Fc1ccc2c(c1)onc2 1350199
+Fc1ccc2c(c1)nc[nH]2 1350539
+Fc1ccc2c(c1)cco2 1350876
+Fc1ccc2c(c1)cc[nH]2 1351216
+Fc1ccc2c(c1)[nH]cc2 1351556
+Fc1cc(F)c(cc1F)F 1351893
+Fc1cc(F)c(c(c1)F)F 1352232
+Fc1cc(F)c(c(c1)Br)F 1352572
+Fc1c(F)ccc(c1F)F 1352910
+Cn1ncc2c1cccc2 1353245
+Cn1cnc2c1ncnc2 1353580
+Cn1cnc2c1cccc2 1353915
+Cn1ccc2c1cccc2 1354250
+Cn1ccc(=O)n(c1=O)C 1354589
+Cn1cc2c(n1)cccc2 1354926
+Cn1c[nH+]c2c1cccc2 1355265
+Cn1c(=O)n(C)cnc1=O 1355604
+Cn1c(=O)c(C)c[nH]c1=O 1355946
+Clc1ncnc2c1nc[nH]2 1356285
+Clc1nc2c([nH]1)cccc2 1356627
+Clc1nc2[nH]cnc2cn1 1356967
+Clc1nc(Cl)c(cc1Cl)Cl 1357309
+Clc1n[nH]c2c1cccc2 1357652
+Clc1cccc2c1ncs2 1357989
+Clc1cccc2c1OCO2 1358327
+Clc1ccc2c(c1)scn2 1358666
+Clc1ccc2c(c1)nsn2 1359006
+Clc1ccc2c(c1)ncs2 1359346
+Clc1ccc2c(c1)nc[nH]2 1359689
+Clc1ccc2c(c1)cco2 1360028
+Clc1ccc2c(c1)cc[nH]2 1360370
+Clc1ccc2c(c1)[nH]cn2 1360712
+Clc1ccc2c(c1)[nH]cc2 1361054
+Clc1ccc2c(c1)OCO2 1361393
+Clc1cc(Cl)c(cc1O)Cl 1361734
+Clc1cc(Cl)c(cc1Cl)Cl 1362078
+Clc1c[nH]c2c1cncn2 1362421
+Clc1c(Cl)ccc(c1Cl)Cl 1362763
+Cl[SiH]1Nc2c(N1)cccc2 1363109
+Cl[BH-]1Oc2c(O1)cccc2 1363453
+ClP1(=N[PH2]=NP(=N1)(Cl)Cl)Cl 1363804
+ClC1C(C)(C)C(=O)C1(C)C 1364154
+ClC1=CC(=C)C(=O)C(=C1)Cl 1364500
+Cc1nn(c2c1csn2)C 1364839
+Cc1ncnc2c1nc[nH]2 1365178
+Cc1nc2c(s1)cccc2 1365515
+Cc1nc2c([nH]1)ccnc2 1365856
+Cc1nc2c([nH]1)cccc2 1366196
+Cc1n[nH]c2c1cccn2 1366534
+Cc1n[nH]c2c1cccc2 1366872
+Cc1csc2c1c(C)cs2 1367209
+Cc1coc2c1cccc2 1367546
+Cc1coc(=O)c(c1O)C 1367884
+Cc1cncc2c1CCC2 1368219
+Cc1ccnc2c1CCC2 1368554
+Cc1ccn2c(n1)ncn2 1368891
+Cc1cccc2c1ncs2 1369226
+Cc1cccc2c1nco2 1369562
+Cc1cccc2c1nc[nH]2 1369900
+Cc1cccc2c1[nH]cc2 1370238
+Cc1cccc2c1COC2 1370573
+Cc1ccc[n+]2c1[n-]cc2 1370914
+Cc1ccc2n(n1)cnc2 1371251
+Cc1ccc2c(n1)scc2 1371588
+Cc1ccc2c(c1)scn2 1371926
+Cc1ccc2c(c1)cco2 1372264
+Cc1ccc2c(c1)cc[nH]2 1372604
+Cc1ccc2c(c1)[nH]cn2 1372944
+Cc1ccc2c(c1)CCN2 1373281
+Cc1ccc(c(=O)[nH]1)C#N 1373623
+Cc1cc2c(s1)cccc2 1373960
+Cc1cc2c(o1)cccc2 1374298
+Cc1cc2c([nH]1)cccc2 1374638
+Cc1cc(N)c(cn1)C#N 1374976
+Cc1cc(C)ncc1C#N 1375312
+Cc1cc(C)c(cc1C)C 1375649
+Cc1c[nH]c2c1cccc2 1375987
+Cc1c(C)ccc(c1C)C 1376324
+Cc1[nH]c2c([nH+]1)cccc2 1376668
+Cc1[n-]c2[n+](c1)cccc2 1377011
+Cc1[n-][n+]2c(c1)nccc2 1377354
+C[n+]1csc2c1cccc2 1377692
+C[n+]1cc2n(c1)cccc2 1378033
+C[n+]1c[nH]c2c1cccc2 1378374
+C[Si]1(C)CNC[Si](O1)(C)C 1378719
+C[N@@H+]1[C@H]2CCC[C@@H]1[C@@H]1[C@H]2O1 1379082
+C[N+]1=Cc2c([BH2-]1)cccc2 1379428
+C[C@H]1CC[C@@H]2C[C@H]1C2(C)C 1379778
+C[C@H]1CC(=O)N(C(=N1)N)C 1380123
+C[C@@]12CC[C@@H](C1)C(C2)(C)C 1380473
+C[C@@H]1O[C@H]2[C@@H](O1)CCCO2 1380824
+C[C@@H]1COC(=O)[C@@H]([C@@H]1O)C 1381177
+C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C 1381528
+C[C@@H]1CCCc2c1c[nH]n2 1381871
+C[C@@H]1CC(C)(C)C=CC1=O 1382215
+C[C@@H]1C=Cc2c1cccc2 1382556
+C[C@@H]1C(=C(C(=C1C)C)C)C 1382902
+CN1[C@@H]2CCC[C@H]1CCC2 1383246
+CN1CCc2c1cccc2 1383581
+CN1CC(=O)N(CC1=O)C 1383920
+CN1CC(=C)C(=O)C(=C)C1 1384262
+CC1Cc2c(C1)cccc2 1384599
+CC1CN(C)CCN(C1)C 1384936
+CC1=Cc2c(C1)cccc2 1385274
+CC1=C[C@@H]2CC[C@](C1)(N2)C 1385622
+CC1=CN2[C@H](SC1)CC2=O 1385965
+CC1=CCn2c(N1)nnn2 1386304
+CC1=CCC(=C(O1)N)C#N 1386644
+CC1=CC([NH+]=C(N1)[S-])(C)C 1386992
+CC1=CC(C)(C)CCC1=O 1387332
+CC1=C(CCC(=O)N1)C#N 1387672
+CC1(C)[N+](=O)C=NC1(C)C 1388016
+CC1(C)[C@@H]2CC[C@@]1(C)CC2 1388364
+CC1(C)O[C@H]2[C@@H](O1)CCO2 1388712
+CC1(C)O[C@H]2C[C@@H]1CCC2 1389058
+CC1(C)O[C@@H]2[C@H](O1)COC2 1389406
+CC1(C)O[C@@H]2[C@H](O1)CNC2 1389754
+CC1(C)O[C@@H]2[C@H](O1)CCO2 1390102
+CC1(C)O[C@@H]2[C@H](O1)CCC2 1390450
+CC1(C)OCC(CO1)(C)C 1390789
+CC1(C)COP(=O)(OC1)[O-] 1391132
+CC1(C)CCCC([NH2+]1)(C)C 1391477
+CC1(C)CCCC(N1)(C)C 1391816
+CC1(C)CCC([N+]1=O)(C)C 1392159
+CC1(C)C=CC([N+]1=O)(C)C 1392503
+CC(=C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32)C 1392873
+CC(=C1[C@@H]2C=C[C@H]1C=C2)C 1393222
+C=c1sc2n(c1=O)ncn2 1393561
+C=[P-]1(=O)OCC(CO1)(C)C 1393906
+C=CC#Cc1ccccc1 1394242
+C=C1OCc2c1cccc2 1394578
+C=C1N=Cc2c1cccc2 1394915
+C=C1N2CC[C@@H]([C@H]1O)CC2 1395262
+C=C1N2CC[C@@H]([C@@H]1O)CC2 1395610
+C=C1C[C@@H](O)C(=C)[C@@H](C1)O 1395961
+C=C1CNc2c1cccc2 1396297
+C=C1CCc2c1cccc2 1396633
+C=C1CC[N@]2N1C(=O)CC2 1396975
+C=C1C=Cc2c1cccc2 1397312
+C=C1C=C[C@@H]2[C@H]1CC=CN2 1397659
+C=C1C=C(Cl)C(=O)C(=C1)Cl 1398004
+C=C1C=C(C)C(=O)C(=C1)C 1398349
+C1[N@@]2C[N@@]3C[N@]1C[N@H+](C2)C3 1398704
+C1[N@@]2C[N@@]3C[N@]1CP(C2)C3 1399054
+C1[C@@H]2C[N@@]3C[N@]1C[N@](C2)C3 1399409
+C1[C@@H]2C[C@@H]3C[C@H]1O[C@H](O2)O3 1399766
+C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400123
+C1[BH-]2C[C@@H]3C[C@H]1C[C@H](C2)C3 1400479
+C1OC(=O)O[C@H]2[C@@H]1OCC2 1400826
+C1NCc2c(O1)cccc2 1401163
+C1NCc2c(N1)cccc2 1401500
+C1C[C@@H]2[O+]3[C@H]1CC[C@@H]3CC2 1401854
+C1C[C@@H]2C=C3[C@@H]2C[C@@H]1CN3 1402207
+C1COc2c(O1)cccc2 1402544
+C1CO[N@]2[C@@H](C1)CCCO2 1402889
+C1CO[C@H]2[C@H](C1)OCOC2 1403234
+C1CNc2c(O1)cccc2 1403571
+C1CNc2c(N1)cccc2 1403908
+C1CNC2=NCCCN2C1 1404244
+C1CCc2c(O1)cccc2 1404581
+C1CCc2c(N1)cccc2 1404918
+C1CCc2c(C1)nccc2 1405255
+C1CCc2c(C1)cccc2 1405592
+C1CC[N+]2=C(N1)NCCC2 1405933
+C1CC[C@H]2[C@H](C1)NCCC2 1406278
+C1CC[C@@H]2[C@@H](C1)CCCC2 1406625
+C1CCN2C(=[NH+]CCC2)N1 1406967
+C1CCC2(NC1)CCCC2 1407304
+C1CCC2(CC1)OCCO2 1407641
+C1CCC2(CC1)CCCN2 1407978
+C1CC(=O)Oc2c1scn2 1408316
+C1=Nc2c(NC1)cccc2 1408655
+C1=Nc2c(CO1)cccc2 1408993
+C1=Nc2c(CN1)cccc2 1409331
+C1=Cc2c(SC1)cccc2 1409669
+C1=Cc2c(OC1)cccc2 1410008
+C1=Cc2c(NC1)cccc2 1410346
+C1=Cc2c(CO1)cccc2 1410684
+C1=Cc2c(CN1)cccc2 1411022
+C1=Cc2c(CC1)cccc2 1411360
+C1=CS/C(=C\2/SC=CS2)/S1 1411704
+C1=CS/C(=C\2/NC=CN2)/[CH-]1 1412056
+C1=CCc2c(O1)cccc2 1412395
+C1=CCc2c(C1)cccc2 1412733
+C1=CC=[B-]2[N+](=C1)C=CC=C2 1413081
+C#Cc1cccc(c1)C#C 1413418
+C#Cc1ccc(cc1)C#C 1413755
+C#Cc1c[nH]c(=O)[nH]c1=O 1414099
+C#CC#Cc1ccccc1 1414434
+Brc1scc2c1OCCO2 1414770
+Brc1n[nH]c2c1cccc2 1415111
+Brc1cncc2c1nsn2 1415448
+Brc1cccc2c1ccs2 1415786
+Brc1cccc2c1cc[nH]2 1416127
+Brc1cccc2c1OCO2 1416464
+Brc1ccc2c(c1)scn2 1416803
+Brc1ccc2c(c1)cco2 1417143
+Brc1ccc2c(c1)cc[nH]2 1417485
+Brc1ccc2c(c1)[nH]cc2 1417827
+Brc1ccc2c(c1)OCO2 1418166
+Brc1ccc2c(c1)CCO2 1418505
+Brc1ccc2c(c1)CCN2 1418844
+Brc1cc2nc[nH]c2nc1 1419184
+Brc1cc(F)c(c(c1)F)F 1419525
+Brc1cc(Br)c(cc1Br)Br 1419867
+Brc1cc(Br)c(c(c1)Br)O 1420213
+Brc1c[nH]c2c1cccc2 1420555
+Brc1c(Br)ccc(c1Br)Br 1420897
+Br[B-]1=[NH+]c2c(N1)cccc2 1421247
+BrC1=CC(=O)C(=CC1=O)Br 1421591
+BrC1=CC(=C)C(=O)C(=C1)Br 1421938
+n1cnn2c(n1)nnc2 1422276
+n1cnn2c(c1)ccc2 1422580
+n1ccn2c(c1)ncc2 1422884
+c1ncc2c(n1)scc2 1423188
+c1ncc2c(n1)occ2 1423493
+c1ncc2c(n1)nc[nH]2 1423800
+c1ncc2c(n1)n[nH]c2 1424107
+c1ncc2c(n1)ccs2 1424411
+c1ncc2c(n1)cc[nH]2 1424719
+c1ncc2c(n1)[nH]nc2 1425026
+c1ncc2c(n1)[nH]cn2 1425333
+c1ncc2c(n1)[nH]cc2 1425640
+c1ncc2c(n1)[nH]c[nH+]2 1425951
+c1ncc2c(c1)nsn2 1426255
+c1ncc2c(c1)nc[nH]2 1426563
+c1ncc2c(c1)cco2 1426867
+c1ncc2c(c1)[nH]cn2 1427174
+c1ncc2c(c1)[nH]cc2 1427481
+c1ncc2c(c1)CCC2 1427785
+c1nc[n+]2c(n1)cc[n-]2 1428095
+c1nc2c([nH]1)[nH+]cnc2 1428406
+c1cnn2c(c1)nnc2 1428710
+c1cnn2c(c1)ncc2 1429014
+c1cnc2n(n1)cnn2 1429318
+c1cnc2c(n1)csc2 1429622
+c1cnc2c(n1)[nH]cc2 1429930
+c1cnc2c(c1)scn2 1430234
+c1cnc2c(c1)ncs2 1430539
+c1cnc2c(c1)nc[nH]2 1430847
+c1cnc2c(c1)cn[nH]2 1431154
+c1cnc2c(c1)ccs2 1431458
+c1cnc2c(c1)cc[nH]2 1431766
+c1cnc2c(c1)[nH]cc2 1432073
+c1ccn2c(n1)ncn2 1432377
+c1ccn2c(n1)ncc2 1432681
+c1ccn2c(n1)ccn2 1432985
+c1ccc2n(c1)ncn2 1433289
+c1ccc2n(c1)cnn2 1433593
+c1ccc2n(c1)cnc2 1433897
+c1ccc2n(c1)ccn2 1434201
+c1ccc2n(c1)ccc2 1434505
+c1ccc2n(c1)cc[nH+]2 1434813
+c1ccc2n(c1)c[nH+]c2 1435121
+c1ccc2c(c1)snn2 1435425
+c1ccc2c(c1)scn2 1435730
+c1ccc2c(c1)scc2 1436035
+c1ccc2c(c1)pco2 1436340
+c1ccc2c(c1)onc2 1436645
+c1ccc2c(c1)ocn2 1436949
+c1ccc2c(c1)occ2 1437253
+c1ccc2c(c1)o[bH]o2 1437560
+c1ccc2c(c1)nsn2 1437864
+c1ccc2c(c1)n[se]n2 1438172
+c1ccc2c(c1)n[nH]n2 1438480
+c1ccc2c(c1)n[nH]c2 1438787
+c1ccc2c(c1)coc2 1439091
+c1ccc2c(c1)cc[n-]2 1439398
+c1ccc2c(c1)cc[cH-]2 1439706
+c1ccc2c(c1)c[nH]c2 1440013
+c1ccc2c(c1)[nH]nn2 1440320
+c1ccc2c(c1)[nH]nc2 1440627
+c1ccc2c(c1)[nH]cp2 1440934
+c1ccc2c(c1)[nH]cn2 1441242
+c1ccc2c(c1)[nH]cc2 1441549
+c1ccc2c(c1)[nH+]cs2 1441857
+c1ccc2c(c1)[nH+]c[se]2 1442169
+c1ccc2c(c1)[nH+]c[nH]2 1442481
+c1ccc2c(c1)[nH+][c-][nH]2 1442795
+c1ccc2c(c1)[cH+]o[n-]2 1443106
+c1ccc2c(c1)[SiH2]OC2 1443415
+c1ccc2c(c1)[SiH2]CC2 1443725
+c1ccc2c(c1)[PH2+]O[BH2-]2 1444040
+c1ccc2c(c1)[NH+]=[BH-]N2 1444354
+c1ccc2c(c1)[CH-]O[BH2-]2 1444667
+c1ccc2c(c1)SCN2 1444971
+c1ccc2c(c1)OCN2 1445276
+c1ccc2c(c1)OCC2 1445580
+c1ccc2c(c1)NCC2 1445884
+c1ccc2c(c1)C[NH+]=[BH-]2 1446197
+c1ccc2c(c1)C=[NH+][BH2-]2 1446511
+c1ccc2c(c1)C=CC2 1446816
+c1ccc2[n+](c1)snc2 1447123
+c1ccc2[n+](c1)n[n-]c2 1447434
+c1ccc2[n+](c1)cc[nH]2 1447744
+c1ccc2[n+](c1)cc[n-]2 1448054
+c1ccc2[n+](c1)cc[cH-]2 1448365
+c1ccc2[n+](c1)c[n-]c2 1448675
+c1ccc2[n+](c1)c[cH-]c2 1448986
+c1ccc2[n+](c1)[n-]nc2 1449296
+c1ccc2[n+](c1)[n-]cc2 1449606
+c1ccc2[n+](c1)[cH-]cc2 1449917
+c1ccc2=C[CH-][PH2]=c2c1 1450229
+c1cc[n+]2c(n1)nc[n-]2 1450540
+c1cc[n+]2c(n1)cc[n-]2 1450850
+c1cc[n+]2c(n1)[n-]cc2 1451160
+c1cc2c([nH]1)[nH+]ccc2 1451471
+c1c[nH+]c2c(c1)O[BH2-]O2 1451784
+c1[nH]c2c(n1)[nH+]cnc2 1452095
+c1[nH+]cc2c(c1)O[BH2-]O2 1452408
+[cH-]1cc2c(c1)cccc2 1452716
+[c-]1[c-][c-]c2c([c-]1)[nH][c-][c-]2 1453041
+[SiH3]C#Cc1ccccc1 1453347
+[SiH2]1Nc2c(N1)cccc2 1453657
+[O-]c1ccc[n+](c1C)C 1453966
+[O-]c1cc[nH+]c(c1O)C 1454275
+[O-]c1cc(C)cc(c1)C 1454582
+[O-]c1cc(=O)[nH]c(=S)[nH]1 1454897
+[O-]c1cc(=O)[nH]c(=O)[nH]1 1455213
+[O-][C@@]12CCCC[C@H]2CC1 1455526
+[O-]N=[N+]1CCC(=O)CC1 1455836
+[O-]C1=CC(=O)C(=[NH2+])C=C1 1456152
+[NH2+]1CCNCCNCC1 1456457
+[BH3-][N@+]12CC[C@H](CC1)CC2 1456774
+[BH3-]C#Cc1ccccc1 1457080
+[BH2-]1Oc2c(O1)cccc2 1457389
+S=c1sc2c(s1)c[nH]c2 1457697
+S=C1NC(=O)C(N1)(C)C 1458008
+P1Sc2c(S1)cccc2 1458313
+Oc1cccccc1=O 1458617
+Oc1ccc(c(c1)O)Cl 1458922
+Oc1ccc(c(c1)O)C 1459227
+Oc1ccc(c(c1)O)Br 1459532
+Oc1ccc(c(c1)C)C 1459837
+Oc1ccc(c(c1)C)Br 1460142
+Oc1cc[nH+]c(c1O)C 1460449
+Oc1cc(O)cc(c1)O 1460753
+Oc1cc(C)oc(=O)c1 1461058
+Oc1c(O)cccc1O 1461360
+O[C@]12CCC[C@@H]2CCC1 1461670
+O[C@H]1OC[C@H]([C@@H](C1)O)O 1461987
+O[C@H]1C[C@H](O)CC(=C)C1 1462300
+O[C@H]1CCC(=C)C(=C)C1 1462610
+O[C@H]1C=C[C@H]([C@@H](C1)O)O 1462928
+O[C@@H]1[C@H](O)COC[C@H]1O 1463243
+O[C@@H]1[C@H](O)COC[C@@H]1O 1463559
+O[C@@H]1[C@@H]([OH2+])COC[C@H]1[OH2+] 1463885
+O[C@@H]1[C@@H](O)C[NH2+]C[C@H]1O 1464206
+O[C@@H]1[C@@H](O)COC[C@H]1O 1464522
+O[C@@H]1[C@@H](O)COC[C@@H]1O 1464839
+O[C@@H]1[C@@H](O)CNC[C@H]1O 1465155
+O[C@@H]1[C@@H](O)CCO[C@H]1O 1465471
+O[C@@H]1[C@@H](O)CCO[C@@H]1O 1465788
+O[C@@H]1[C@@H](O)CCC[C@H]1O 1466104
+O[C@@H]1[C@@H](O)CC=C[C@H]1O 1466421
+O[C@@H]1[C@@H](C)CCO[C@H]1C 1466737
+O[C@@H]1OC[C@H]([C@@H](C1)O)O 1467055
+O[C@@H]1C[C@H]([NH3+])C[C@@H](C1)[NH3+] 1467383
+O[C@@H]1CO[C@H]2[C@@H]1OCC2 1467699
+O[C@@H]1CO[C@H]([C@@H](C1)O)O 1468017
+O[C@@H]1CO[C@H]([C@@H](C1)O)C 1468335
+O[C@@H]1COC[C@@H]([C@H]1[NH3+])O 1468656
+O[C@@H]1COC[C@@H]([C@H]1O)[NH3+] 1468977
+O[C@@H]1COC[C@@H]([C@H]1F)O 1469293
+O[C@@H]1COCOC[C@H]1O 1469602
+OC1CCS(=O)(=O)CC1 1469908
+OC1CCCCCCC1 1470209
+OC1=C[C+](C(=C)C=C1)O 1470519
+OC1=CC(=O)C(=C)C=C1 1470827
+O=c1occcc1C#N 1471129
+O=c1cc[nH]c(c1O)C 1471435
+O=c1cc[nH]c(=O)n1C 1471742
+O=c1c(ccc[nH]1)C#N 1472049
+O=c1[nH]c(=O)[nH]c(=O)[nH]1 1472365
+O=[P@]12OC[C@H](CO1)CO2 1472677
+O=S1(=O)NCCCCO1 1472982
+O=C1O[C@H]2[C@@H](C1)OCC2 1473297
+O=C1O[C@@H]2[C@H](C1)OCC2 1473611
+O=C1O[C@@H]2C[C@H]1CCC2 1473923
+O=C1O[C@@H]([C@](N1)(C)O)C 1474238
+O=C1OC[C@H]2[C@@H]1COC2 1474550
+O=C1OC[C@@H]2[C@H]1OCO2 1474862
+O=C1OC[C@@H]2[C@H]1COC2 1475174
+O=C1OC(N[C@H]1C)(C)C 1475483
+O=C1OC(=O)C(=C)C1=C 1475791
+O=C1N[C@@H]2[C@H](O1)C=CC2 1476106
+O=C1N[C@@H]2[C@H](N1)CSC2 1476420
+O=C1NC[N@@]2[C@H]1CCC2 1476732
+O=C1NC[C@]21CCCN2 1477038
+O=C1NCCC(O1)(C)C 1477343
+O=C1NCC(CO1)(C)C 1477648
+O=C1NC(NC1=O)(Cl)Cl 1477956
+O=C1C[C@H]2[C@@H](O1)OCC2 1478272
+O=C1C[C@@H]2CC[C@H](C1)N2 1478586
+O=C1CO[C@H]([C@@H](O1)C)C 1478900
+O=C1CO[C@@H]([C@H](O1)C)C 1479214
+O=C1COC(=O)[C@H](O1)C 1479524
+O=C1COC(=O)[C@@H](O1)C 1479835
+O=C1CNC(=O)[C@@H](N1)C 1480146
+O=C1CNC(=O)C(=O)N1 1480453
+O=C1CNC(=O)C(=C)N1 1480760
+O=C1CC[C@H]2N1CCO2 1481067
+O=C1CC[C@H]2N1CCC2 1481374
+O=C1CC[C@@H]2N1COC2 1481682
+O=C1CC[C@@H]2N1CCC2 1481990
+O=C1CCNC[C@]1(C)Cl 1482297
+O=C1CCNCC1(C)C 1482601
+O=C1CCC[C@](C1)(C)O 1482909
+O=C1CCCC(C1)(C)C 1483214
+O=C1CCCC(=O)C1C 1483518
+O=C1CCC(C=C1)(C)C 1483824
+O=C1CC(C[C@@H]1C)(C)C 1484134
+O=C1CC(=O)NC(=O)N1 1484441
+O=C1C=C[C@](C=C1)(C)O 1484751
+O=C1C=COC(O1)(C)C 1485057
+O=C1C=COC(C1)(C)C 1485363
+O=C1C=CCC(C1)(C)C 1485669
+O=C1C=CC(=[NH2+])C(=C1)[O-] 1485985
+O=C1C=CC(=O)C(=C1)C 1486293
+O=C1C=C2C(=CCC2)C1 1486600
+O=C1C(=CC=CC1=C)O 1486906
+O1[N-]c2c([N-]1)cccc2 1487216
+O1Cc2c(C1)cccc2 1487520
+O1CCn2c(C1)n[nH+]c2 1487828
+O1CCn2c(C1)cnn2 1488132
+O/C=C\1/C(=O)CNC1=O 1488440
+O/C=C\1/C(=NNC1=O)C 1488748
+Nn1c(=O)cn[nH]c1=S 1489055
+Nc1ncn(c(=O)c1)C 1489361
+Nc1nc(=O)[nH]cc1F 1489667
+Nc1ccc(c(c1)C)C 1489971
+Nc1cc(=O)[nH]c(=O)[nH]1 1490283
+N[Si@H]1NC(=CC(=C)N1)C 1490594
+NC#Cc1ccccc1 1490896
+N=c1cccc[cH-]c1=N 1491202
+N=C1CC[C@@H]2O[C@H]1OC2 1491514
+N=C1C=CC(=O)C(=C1)N 1491822
+N1Cc2c(C1)cccc2 1492126
+N1C[C@@H]2CNC[C@H](C1)C2 1492439
+N1CCNCCNCC1 1492739
+N#Cc1cnccc1C 1493040
+N#Cc1cccnc1N 1493341
+N#Cc1ccccc1N 1493642
+N#Cc1ccccc1F 1493943
+N#Cc1ccccc1Cl 1494245
+N#Cc1ccccc1C 1494547
+N#Cc1ccccc1Br 1494849
+N#Cc1cccc(c1)F 1495153
+N#Cc1cccc(c1)Cl 1495457
+N#Cc1ccc(nc1)C 1495761
+N#Cc1ccc(cc1)O 1496064
+N#Cc1[nH]cnc1C#N 1496369
+N#CC=C1CCNCC1 1496671
+N#CC1=C(N)OC=CC1 1496976
+N#CC1=C(N)NC=CC1 1497281
+N#CC1(OCOC1)C#N 1497585
+N#CC1(OCNC1)C#N 1497889
+N#CC1(OCC=C1)C#N 1498194
+N#CC1(CCCC1)C#N 1498498
+N#CC1(CCC=C1)C#N 1498803
+N#CC1(C#N)CNCC1 1499107
+Ic1ccc(c(c1)I)O 1499411
+Ic1cc(I)cc(c1)I 1499717
+IC#Cc1ccccc1 1500021
+Fc1cccc(c1O)F 1500324
+Fc1cccc(c1Br)F 1500627
+Fc1ccc(c(c1)F)O 1500932
+Fc1ccc(c(c1)F)F 1501236
+Fc1cc(F)cc(c1)F 1501540
+Fc1cc(F)cc(c1)Br 1501845
+Fc1c[nH]c(=O)[nH]c1=O 1502156
+Fc1c(F)cccc1F 1502458
+Fc1[c-]cc(c(c1)F)F 1502765
+F[B-]1(F)OC=CC(=C)O1 1503074
+FC1(F)CNCC1(F)F 1503378
+FC1(F)C=CC([C-2]1)(F)F 1503689
+Cn1cccc(c1=O)O 1503992
+Cn1ccc(=O)[nH]c1=O 1504299
+Cn1c[n+](c(c1C)C)C 1504606
+Cn1c(ccc1C)C#N 1504909
+Cn1[nH]c(=O)c(c1C)[NH3+] 1505222
+Clc1cccc(c1O)Cl 1505526
+Clc1cccc(c1N)Cl 1505832
+Clc1ccc(c(c1)[NH3+])Cl 1506145
+Clc1ccc(c(c1)N)Cl 1506453
+Clc1ccc(c(c1)Cl)O 1506761
+Clc1ccc(c(c1)Cl)F 1507069
+Clc1ccc(c(c1)Cl)Cl 1507378
+Clc1ccc(c(c1)Cl)C 1507687
+Clc1ccc(c(c1)Br)O 1507995
+Clc1cc(Cl)cc(c1)Cl 1508304
+Clc1c[nH]c(=O)[nH]c1=O 1508618
+Clc1c(Cl)cccc1Cl 1508924
+Cl[Si@H]1NC(=CC(=C)N1)C 1509239
+ClC1=CC(=C)[C+](C=C1)O 1509552
+ClC1=CC(=C)C(=O)C=C1 1509862
+Cc1occ(c(=O)c1)O 1510168
+Cc1cn2c(n1)scc2 1510472
+Cc1cccc(c1O)C 1510775
+Cc1cccc(c1N)C 1511077
+Cc1cccc(c1Cl)C 1511380
+Cc1cccc(c1Br)C 1511684
+Cc1ccc(c(c1)O)O 1511989
+Cc1ccc(c(c1)O)C 1512293
+Cc1ccc(c(c1)C)[O-] 1512600
+Cc1ccc(c(c1)C)O 1512904
+Cc1ccc(c(c1)C)Cl 1513209
+Cc1ccc(c(c1)C)C 1513514
+Cc1ccc(c(c1)Br)O 1513819
+Cc1cc(O)cc(c1)O 1514124
+Cc1cc(C)cc(c1)[OH2+] 1514433
+Cc1cc(C)cc(c1)O 1514737
+Cc1cc(C)cc(c1)N 1515041
+Cc1cc(C)cc(c1)I 1515345
+Cc1cc(C)cc(c1)Cl 1515651
+Cc1cc(C)cc(c1)C 1515956
+Cc1cc(C)cc(c1)Br 1516261
+Cc1cc(C)c[n+](c1)C 1516569
+Cc1cc(C)[nH]c(=O)n1 1516877
+Cc1cc(C)[nH]c(=N)n1 1517185
+Cc1cc(C)[nH+]c(=O)[nH]1 1517497
+Cc1cc(Br)cc(c1)Br 1517803
+Cc1c[nH]c(=O)[nH]c1=O 1518115
+Cc1c(N)cccc1Cl 1518418
+Cc1[nH]c(c(c1C)C)C 1518726
+Cc1[cH-]c(c(c1C)C)C 1519034
+C[c-]1cc(c(c1C)C)C 1519341
+C[N@@H+]1[C@H]2CCC[C@@H]1CC2 1519658
+C[N+]1=CO[Si-](C1)(C)(C)F 1519972
+C[C@]12CO[C@H](OC1)OC2 1520284
+C[C@H]1COC[C@@H]([C@H]1O)C 1520599
+C[C@H]1CCCC(C1)(C)C 1520907
+C[C@H]1CC(=O)NC(=S)N1 1521217
+C[C@H]1C=CN2[C@H]1CC2=O 1521530
+C[C@H]1C=C(C(=C1C)C)C 1521840
+C[C@@H]1[C@@H]2[C@H]1CC(C2)(C)C 1522160
+C[C@@H]1C[C@H](C)C[C@@H](C1)C 1522478
+C[C@@H]1COC[C@@H](C1=O)C 1522791
+C[C@@H]1CNC[C@@H](C1=O)C 1523104
+C[C@@H]1CCCC(C1)(C)C 1523413
+C[C@@H]1CCC(N1[O-])(C)C 1523725
+CN1[N-]C=NN(C1=O)C 1524032
+CN1[C@@H]2CCC[C@H]1CC2 1524343
+CN1NCN[N+](=C1[S-])C 1524652
+CN1NCNN(C1=O)C 1524956
+CN1NC(=O)OC[C@@H]1C 1525264
+CN1CN(C)CN(C1)C 1525568
+CN1CCC(=N)[C@@H](C1)C 1525878
+CN1CC(=O)N(C1=O)C 1526184
+CN1C(=O)C[NH2+]C1(C)C 1526494
+CC1OCC(CO1)(C)C 1526798
+CC1COC(OC1)(C)C 1527102
+CC1=NC(=C)C(=O)N1C 1527409
+CC1=CCCC(C1)(C)C 1527714
+CC1=CC(CCC1)(C)C 1528019
+CC1=CC(=C)C(=O)C=C1 1528327
+CC1=C(C)C(=C(C1)C)C 1528635
+CC1(C)[NH+]=CC(C1)(C)C 1528946
+CC1(C)[C@H]2CC=C[C@@H]1C2 1529260
+CC1(C)[C@@H]2CC[C@H]1CC2 1529573
+CC1(C)[C@@H]2CCC[C@H]1C2 1529886
+CC1(C)O[BH2-]OC1(C)C 1530195
+CC1(C)OCC(N1)(C)C 1530501
+CC1(C)OBOC1(C)C 1530805
+CC1(C)NCNC1(C)C 1531109
+CC1(C)NCC(C1)(C)C 1531415
+CC1(C)CO[C@@H]2[C@H]1OO2 1531728
+CC1(C)COP(=[Se])OC1 1532036
+CC1(C)COP(=S)OC1 1532343
+CC1(C)COP(=O)OC1 1532650
+CC1(C)CN[C@@H]2[C@H]1OO2 1532964
+CC1(C)CNP(=O)NC1 1533269
+CC#Cc1ccccc1 1533571
+CC#CN1CCOC1=O 1533873
+C=C1[C@@H]2CC[C@H](C1=C)C2 1534188
+C=C1C[NH2+]CC(=C)C1=O 1534498
+C=C1C[C@H]2N[C@@H]1CCC2 1534810
+C=C1C[C@@]2(N[C@H]1CC2)C 1535123
+C=C1CNCC(=C)C1=O 1535428
+C=C1CCCC(=C)C1=O 1535733
+C1[NH2+]Cc2c(C1)scc2 1536042
+C1[C@H]2SCC=CN2C1=O 1536351
+C1[C@@H]2C[C@@H]3C[C@H]1C[C@@H]3C2 1536675
+C1Oc2c(O1)cccc2 1536979
+C1OCc2c(N1)[nH]nc2 1537286
+C1Nc2c(N1)cccc2 1537590
+C1NCc2c(C1)scc2 1537894
+C1NCc2c(C1)[nH]nc2 1538202
+C1NCC[NH2+]CC[NH2+]C1 1538512
+C1Cc2c(N1)nccc2 1538816
+C1Cc2c(C1)cccc2 1539120
+C1C[NH2+][C@H]2[C@@H](C1)CNC2 1539438
+C1C[C@H]2C[C@@H]1[C@H]1[C@@H]2C=C1 1539761
+C1C[C@@H]2[C@@H](C1)CC=CC2 1540076
+C1C[C@@H]2CNC[C@H](C1)C2 1540389
+C1C[C@@H]2CCC[C@H](C1)[BH2-]2 1540707
+C1C[C@@H]2CCC[C@H](C1)P2 1541020
+C1C[C@@H]2CCC[C@H](C1)C2 1541334
+C1C[C@@H]2CCC[C@H](C1)B2 1541647
+C1C[C@@H]2C3([C@H]1C=C2)CC3 1541963
+C1CSc2c(S1)csc2 1542267
+C1CSc2c(S1)[se+]c[se]2 1542581
+C1COc2c(O1)csc2 1542889
+C1CO[C@H]2[C@@H](C1)C=CC2 1543204
+C1COC2(C1)CCCO2 1543508
+C1CNc2n1c(=S)sn2 1543813
+C1CN2C(=[NH+]CCC2)C1 1544124
+C1CCn2c(N1)ccn2 1544428
+C1CCc2n(C1)cnc2 1544732
+C1CCc2c(C1)scc2 1545036
+C1CCc2c(C1)occ2 1545341
+C1CCc2c(C1)coc2 1545645
+C1CCc2c(C1)c[pH]c2 1545952
+C1CCc2c(C1)[se]nn2 1546260
+C1CCc2c(C1)[nH]nc2 1546568
+C1CCc2c(C1)[nH]cc2 1546875
+C1CC[C@H]2[N@](C1)CCC2 1547186
+C1CC[C@H]2[N@H+](C1)CCC2 1547499
+C1CC[C@H]2[C@H](C1)[NH+]=CN2 1547816
+C1CC[C@H]2[C@H](C1)NCN2 1548128
+C1CC[C@@H]2[N@@](C1)CCC2 1548441
+C1CC[C@@H]2[C@H](C1)NCC2 1548754
+C1CC[C@@H]2[C@@H](C1)[NH+]=CN2 1549073
+C1CC[C@@H]2[C@@H](C1)NCN2 1549387
+C1CCC2(C1)OCCO2 1549691
+C1CCC2(C1)CCCN2 1549995
+C1CCC2(C1)CCCC2 1550299
+C1CC=C2N(C1)CCN2 1550604
+C1C=Nn2c(S1)nnc2 1550909
+C1=CSc2c(S1)nsc2 1551215
+C1=CCn2c(N1)nnn2 1551523
+C1=CCn2c(N1)ncn2 1551828
+C1=CC=[B-]2[N+](=C1)C=CN2 1552142
+C/C=C/1\C(=NNC1=O)C 1552450
+Brc1cccccc1=O 1552752
+Brc1cccc(c1[O-])Br 1553060
+Brc1cccc(c1O)Br 1553366
+Brc1cccc(c1N)Br 1553672
+Brc1ccc(c(c1)Br)[O-] 1553983
+Brc1ccc(c(c1)Br)O 1554291
+Brc1ccc(c(c1)Br)N 1554599
+Brc1cc(Br)cc(c1)Br 1554908
+Brc1c[nH]c(=O)[nH]c1=O 1555222
+BrC1CCCCCCC1 1555524
+BrC1=CC(=C)C(=O)C=C1 1555834
+s1[n-]cns[n-]s[n-]1 1556143
+n1cc2c([nH]1)cn[nH]2 1556423
+c1sc2c(c1)[nH]nc2 1556697
+c1nn2c(s1)nnc2 1556969
+c1nc2n(c1)ccs2 1557241
+c1nc2c(s1)ncs2 1557513
+c1cn2c(n1)scn2 1557786
+c1cn2c(c1)C=[NH+][BH2-]2 1558068
+c1ccc2c(c1)CC2 1558339
+c1cc2c(s1)ccs2 1558610
+c1cc2c(s1)cc[nH]2 1558886
+c1cc2c(o1)ccs2 1559158
+c1cc2c([nH]1)cc[nH]2 1559436
+c1c[n+]2c([n-]1)scn2 1559713
+c1[n-][n+]2c(n1)scc2 1559991
+[n-]1c[n+]2c(n1)scn2 1560269
+[SiH3]C#C/C=C/C#C[SiH3] 1560550
+[SiH2]=C1C=CC(=[SiH2])C=C1 1560835
+[SiH2]1O[SiH2]O[SiH2]O[SiH2]O1 1561124
+[S-]C1=[NH+]CC[C@@H](N1)O 1561410
+[O-]c1ccccc1[O-] 1561684
+[O-]c1ccccc1O 1561954
+[O-]c1cccc(c1)O 1562226
+[O-]c1ccc(cc1)C 1562498
+[O-]c1cc[nH+]cc1O 1562772
+[O-]c1[nH]c[nH+]c(=O)c1 1563052
+[O-][n+]1cccc(c1)C 1563327
+[O-][N+]1=CC(CC1)(C)C 1563605
+[O-]P1(=O)OCCCO1 1563878
+[O-]/C=C\1/C(=O)ON=[NH+]1 1564161
+[N-]1SN=C[N-]SN=C1 1564436
+[C@@H]12[C@@H]3[C@@H]4[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42 1564749
+[C-]#[N+]c1ccccc1 1565023
+[C-3]c1[c-]c[c-]c(c1)[C-3] 1565306
+[C-3]c1[c-][c-][c-]c(c1)[C-3] 1565592
+S=c1nc[nH]c(c1)C 1565865
+S=c1n(C)ccn1C 1566136
+S=c1ccocc1O 1566405
+S=C1NCC=C(N1)C 1566677
+S=C1NC(=O)[C@H](N1)C 1566955
+S=C1NC(=O)C(=C)S1 1567230
+S=C1NC(=O)C(=C)N1 1567506
+Oc1nc[nH]c(=O)c1 1567780
+Oc1cccnc1C 1568047
+Oc1ccccc1[NH3+] 1568319
+Oc1ccccc1O 1568586
+Oc1ccccc1I 1568853
+Oc1ccccc1F 1569121
+Oc1ccccc1Cl 1569389
+Oc1ccccc1Br 1569658
+Oc1cccc(c1)O 1569928
+Oc1cccc(c1)F 1570197
+Oc1cccc(c1)Cl 1570467
+Oc1cccc(c1)Br 1570738
+Oc1ccc[nH+]c1C 1571010
+Oc1ccc(cc1)[NH3+] 1571284
+Oc1ccc(cc1)O 1571553
+Oc1ccc(cc1)I 1571822
+Oc1ccc(cc1)F 1572092
+Oc1ccc(cc1)Cl 1572362
+Oc1ccc(cc1)Br 1572633
+Oc1cc[nH]c(=O)c1 1572907
+O[C@H]1[C@H](O)CO[C@H]1O 1573188
+O[C@H]1C[C@H]2C[C@@H]1CC2 1573470
+O[C@H]1COCC[C@H]1O 1573745
+O[C@H]1COCC[C@@H]1O 1574021
+O[C@H]1CCNC(=O)N1 1574295
+O[C@H]1CCCO[C@H]1C 1574570
+O[C@H]1CCCC[C@@H]1F 1574846
+O[C@H]1CCCC(=O)C1 1575120
+O[C@H]1C=COC[C@@H]1O 1575397
+O[C@H]1C(=O)NC1(C)C 1575673
+O[C@@H]1[C@H](O)CO[C@@H]1O 1575956
+O[C@@H]1[C@H](O)COC1=O 1576235
+O[C@@H]1[C@@H]2CO[C@H]1CO2 1576518
+O[C@@H]1C[NH2+]CC[C@H]1O 1576799
+O[C@@H]1COC[C@H](C1)O 1577077
+O[C@@H]1COC[C@@H](C1)O 1577356
+O[C@@H]1COCC[C@H]1O 1577632
+O[C@@H]1COCC[C@@H]1O 1577909
+O[C@@H]1COCC1(F)F 1578183
+O[C@@H]1CC[C@H](CC1)O 1578461
+O[C@@H]1CC[C@@H](C=C1)O 1578741
+O[C@@H]1CCO[C@H](C1)O 1579019
+O[C@@H]1CCOC(=O)C1 1579294
+O[C@@H]1CCNC(=O)N1 1579569
+O[C@@H]1CCNC(=O)C1 1579844
+O[C@@H]1CCC[C@@H](C1)O 1580123
+O[C@@H]1CCCO[C@H]1C 1580399
+O[C@@H]1CCCC[C@H]1O 1580675
+O[C@@H]1CCCC[C@H]1F 1580951
+O[C@@H]1CCCC[C@@H]1O 1581228
+O[C@@H]1CCCCC1=O 1581501
+O[C@@H]1C=CC=C[C@@H]1O 1581780
+ON=C1CCNCC1 1582048
+OCC#C[Si](C)(C)C 1582321
+OCC#CC#CCO 1582589
+OC1CCCCCC1 1582856
+OC1=C[CH-]C(=C)C=C1 1583132
+OC1=C[C+](CCC1)O 1583405
+OC1=CC=CC(=[CH2-]1)O 1583682
+OC1=CC(=O)NCC1 1583953
+OC1=CC(=O)CCC1 1584224
+OC1=C(O)C(=O)OC1 1584497
+O=c1nc[nH]c(c1)C 1584770
+O=c1nc[nH]c(=O)[nH]1 1585047
+O=c1cnncn1N 1585315
+O=c1cn[nH]c(=O)[nH]1 1585592
+O=c1ccocc1O 1585860
+O=c1ccccn1C 1586128
+O=c1cccccc1 1586396
+O=c1cc[nH]cc1O 1586667
+O=c1cc[nH]c(=[Se])[nH]1 1586947
+O=c1cc[nH]c(=[NH2+])[nH]1 1587230
+O=c1cc[nH]c(=S)[nH]1 1587507
+O=c1cc[nH]c(=O)[nH]1 1587785
+O=c1[nH]n(c(c1)C)C 1588060
+O=c1[nH]cnc(=[NH2+])[nH]1 1588342
+O=c1[nH]cccc1Cl 1588614
+O=c1[nH]ccc(=[NH2+])[nH]1 1588897
+O=c1[nH]c[nH+]c(c1)[O-] 1589177
+O=c1[nH][nH]c(=O)n1C 1589454
+O=S1(=O)NCCCO1 1589725
+O=S1(=O)CCNCC1 1589997
+O=S1(=O)CCCCC1 1590269
+O=S1(=O)C=CNC=C1 1590543
+O=C1[C@@H]2COC[C@H]1C2 1590823
+O=C1[C@@H]2CC[C@H]1C=C2 1591103
+O=C1[C@@H](O)CCN1C 1591378
+O=C1SC(=C)C(=O)N1 1591652
+O=C1O[C@H]2[C@@H]1CCC2 1591932
+O=C1O[C@@H]2[C@H]1CCC2 1592211
+O=C1ON=C(C1=N)C 1592483
+O=C1ON=C(C1=C)C 1592755
+O=C1OCCC[C@@H]1C 1593028
+O=C1OCC(N1)(C)C 1593300
+O=C1OCC(C1)(C)C 1593572
+O=C1OCC(=O)OC1 1593843
+O=C1N[C@H](C(=O)N1)C 1594120
+O=C1N[C@@H](C(=O)N1)C 1594398
+O=C1NNC(C1)(C)C 1594670
+O=C1NN=C(C1=N)C 1594942
+O=C1NN=C(C1=C)C 1595214
+O=C1NCNC(=O)N1 1595485
+O=C1NCCNCC1 1595753
+O=C1NCCNC1=O 1596022
+O=C1NCCC[C@H]1C 1596294
+O=C1NCCC[C@@H]1F 1596567
+O=C1NCCC1(C)C 1596837
+O=C1NCC=C(N1)C 1597108
+O=C1NCC(O1)(C)C 1597380
+O=C1NCC(=O)NC1 1597651
+O=C1NC=NC(=O)C1 1597923
+O=C1NC(=O)C(=O)N1 1598197
+O=C1NC(=O)C(=C)N1 1598471
+O=C1NC(=O)C(=C)C1 1598745
+O=C1NC(=N)N(C1)C 1599018
+O=C1N=CSC1(C)C 1599289
+O=C1N=C(N(C1)C)N 1599563
+O=C1C[NH+]=C(N1C)N 1599838
+O=C1C[C@H](C(=O)N1)C 1600115
+O=C1C[C@@H](C(=O)N1)C 1600393
+O=C1CNCC(=O)N1 1600664
+O=C1CNC(O1)(C)C 1600936
+O=C1CC[NH+]=C(N1)[S-] 1601214
+O=C1CCOC1(C)C 1601485
+O=C1CCNC[C@H]1C 1601757
+O=C1CCNC[C@@H]1C 1602030
+O=C1CCNC(=O)N1 1602301
+O=C1CCC[C@H]2[C@@H]1C2 1602580
+O=C1CCCCCO1 1602848
+O=C1CCCCCN1 1603116
+O=C1CCCCCC1 1603384
+O=C1CCCC=C1C 1603653
+O=C1CCCC(=O)N1 1603924
+O=C1CCC=C(O1)C 1604195
+O=C1CCC=C(N1)C 1604466
+O=C1CCC(O1)(C)C 1604738
+O=C1C=CC=CC1=O 1605009
+O=C1C=CC(O1)(C)C 1605282
+O=C1C=CC(=O)C=C1 1605555
+O=C1C=C([C@@H](S1)C)O 1605833
+O=C1C(=O)C=CC1=O 1606107
+O=C1C(=C)CCC1=C 1606379
+O1NCC=CC=CB1 1606648
+O1C[C@@H]2[C@H](C1)OCO2 1606928
+O1C[C@@H]2[C@H](C1)COC2 1607208
+O1COC[C@@H]2[C@H](C1)N2 1607488
+O1CC[NH+]2[BH-]1OCC2 1607765
+O/N=C/1\CCCC=C1 1608037
+Nc1ocnc1C#N 1608305
+Nc1ncnc(n1)N 1608574
+Nc1ncnc(c1)N 1608843
+Nc1nccc(=O)[nH]1 1609116
+Nc1nc[nH]c(=O)c1 1609389
+Nc1cscc1C#N 1609657
+Nc1cnnc(n1)N 1609927
+Nc1cn[nH+]c(n1)N 1610200
+Nc1ccncc1Br 1610468
+Nc1ccnc(n1)N 1610738
+Nc1ccnc(n1)C 1611007
+Nc1ccccc1[NH3+] 1611279
+Nc1ccccc1O 1611546
+Nc1ccccc1N 1611813
+Nc1ccccc1I 1612080
+Nc1ccccc1F 1612348
+Nc1ccccc1Cl 1612616
+Nc1ccccc1Br 1612885
+Nc1cccc(n1)F 1613155
+Nc1cccc(c1)O 1613424
+Nc1cccc(c1)N 1613693
+Nc1cccc(c1)F 1613962
+Nc1cccc(c1)Cl 1614232
+Nc1cccc(=[NH2+])[nH]1 1614511
+Nc1cccc(=N)[nH]1 1614784
+Nc1ccc(cc1)O 1615053
+Nc1ccc(cc1)I 1615322
+Nc1ccc(cc1)Cl 1615593
+Nc1ccc(cc1)Br 1615864
+Nc1cc[nH]c(=[NH2+])n1 1616143
+Nc1cc[nH]c(=O)n1 1616416
+Nc1cc[nH+]c(n1)[O-] 1616692
+Nc1cc[nH+]c(n1)N 1616965
+Nc1cc[nH+]c(n1)C 1617238
+Nc1cc(n[nH]1)C#N 1617511
+Nc1c(cn[nH]1)C#N 1617784
+NC1=NC(=O)C(=C)S1 1618058
+NC1=C(CCS1)C#N 1618330
+N=c1cccccc1 1618599
+N=c1[cH-]cc(cc1)N 1618873
+N=C1NCCCCN1 1619141
+N=C1NC(=O)C(=O)N1 1619415
+N=C1NC(=O)C(=C)S1 1619689
+N=C1C=CC(O1)(C)C 1619963
+N=C1C=CC(=O)C=C1 1620236
+N=C1C=CC(=N)C=C1 1620509
+N1[BH-]=[NH+]C2=C1[NH+]=[BH-]N2 1620797
+N1C[C@H]2[C@@H](C1)CCN2 1621077
+N1C[C@@H]2[C@H](C1)CON2 1621357
+N1C[C@@H]2[C@H](C1)CCN2 1621637
+N1CNCNCNC1 1621904
+N1CC=C2[C@H](C1)CC2 1622180
+N#[N+]c1ccccc1 1622451
+N#Cc1csc(c1)C 1622721
+N#Cc1cncnc1 1622990
+N#Cc1ccncc1 1623258
+N#Cc1cccnc1 1623526
+N#Cc1ccccn1 1623794
+N#Cc1ccccc1 1624062
+N#Cc1cccc[nH+]1 1624334
+N#Cc1cc[nH+]cc1 1624606
+N#C[C@@H]1CNC(=O)C1 1624882
+N#C[C@@H]1CCCC1=O 1625156
+N#CC=C1NCCN1 1625425
+N#CC=C(C#N)C#N 1625696
+N#CC1CCNCC1 1625964
+N#CC1CCCCC1 1626232
+N#CC1=CO[H][O]=C1 1626506
+N#C/N=C\1/NCCS1 1626778
+Ic1cccc(c1)I 1627048
+Ic1ccc(cc1)I 1627319
+Ic1ccc(=N)[nH]c1 1627594
+I[I-][n+]1ccccc1 1627868
+Fc1ccccc1F 1628137
+Fc1ccccc1Cl 1628405
+Fc1ccccc1Br 1628674
+Fc1cccc(c1)F 1628944
+Fc1cccc(c1)Cl 1629214
+Fc1cccc(c1)Br 1629485
+Fc1ccc(cc1)F 1629755
+Fc1ccc(cc1)Cl 1630025
+Fc1ccc(cc1)Br 1630296
+F[B-]1(F)OC=C[CH+]O1 1630574
+F[B-]1(F)OC=CC=[NH+]1 1630852
+F[B-]1(F)NN=CN=[NH+]1 1631130
+F[B-]1(F)NC=CC=[NH+]1 1631408
+FC1(F)C=CC1(F)F 1631680
+Cn1cncnc1=S 1631948
+Cn1cnccc1=O 1632217
+Cn1ccncc1=O 1632485
+Cn1c(C)n[nH]c1=S 1632758
+Clc1ncnc(n1)Cl 1633030
+Clc1ncnc(c1)Cl 1633303
+Clc1ncccc1Cl 1633574
+Clc1cncnc1C 1633844
+Clc1cncc(c1)Cl 1634116
+Clc1ccnc(n1)N 1634388
+Clc1ccnc(n1)Cl 1634660
+Clc1ccn[nH]c1=O 1634934
+Clc1ccccc1[NH3+] 1635208
+Clc1ccccc1I 1635477
+Clc1ccccc1Cl 1635748
+Clc1cccc(c1)I 1636020
+Clc1cccc(c1)Cl 1636293
+Clc1cccc(c1)Br 1636566
+Clc1ccc(cn1)Cl 1636839
+Clc1ccc(cn1)C 1637111
+Clc1ccc(cn1)Br 1637383
+Clc1ccc(cc1)Cl 1637656
+Clc1ccc(cc1)Br 1637929
+Cl[Si]1(Cl)N[Si](N1)(Cl)Cl 1638214
+Cc1nncnc1C 1638487
+Cc1ncnc(c1)C 1638756
+Cc1nccnc1C 1639023
+Cc1nccc(=O)[nH]1 1639296
+Cc1ncc(nc1)C 1639565
+Cc1ncc([nH]1)C#N 1639838
+Cc1nc[nH]c(=O)c1 1640111
+Cc1nc[nH+]c(c1)C 1640384
+Cc1cncnc1Cl 1640652
+Cc1cnccc1C 1640920
+Cc1cncc(c1)N 1641189
+Cc1cncc(c1)C 1641458
+Cc1cncc(c1)Br 1641728
+Cc1cnc(=O)[nH]c1 1642002
+Cc1ccnc(n1)N 1642271
+Cc1ccnc(c1)C 1642540
+Cc1ccnc([nH+]1)N 1642813
+Cc1ccccc1[NH3+] 1643085
+Cc1ccccc1O 1643352
+Cc1ccccc1N 1643619
+Cc1ccccc1F 1643886
+Cc1ccccc1Cl 1644154
+Cc1ccccc1C 1644422
+Cc1ccccc1Br 1644690
+Cc1cccc[n+]1[O-] 1644964
+Cc1cccc(n1)C 1645233
+Cc1cccc(c1)[NH3+] 1645507
+Cc1cccc(c1)O 1645776
+Cc1cccc(c1)N 1646045
+Cc1cccc(c1)I 1646314
+Cc1cccc(c1)F 1646584
+Cc1cccc(c1)Cl 1646854
+Cc1cccc(c1)C 1647124
+Cc1cccc(c1)Br 1647394
+Cc1cccc([o+]1)C 1647667
+Cc1cccc([nH+]1)C 1647940
+Cc1cccc(=O)o1 1648210
+Cc1cccc(=O)[nH]1 1648483
+Cc1ccc(cn1)O 1648752
+Cc1ccc(cc1)[NH3+] 1649026
+Cc1ccc(cc1)O 1649295
+Cc1ccc(cc1)N 1649564
+Cc1ccc(cc1)F 1649833
+Cc1ccc(cc1)Cl 1650103
+Cc1ccc(cc1)C 1650373
+Cc1ccc(cc1)Br 1650643
+Cc1ccc(c[nH+]1)O 1650917
+Cc1ccc(=O)[nH]n1 1651190
+Cc1cc[nH]c(=N)c1 1651463
+Cc1cc[nH+]c(c1)N 1651736
+Cc1cc(n(n1)C)C 1652007
+Cc1cc(C)c[nH+]c1 1652280
+Cc1c[nH+]ccc1C 1652551
+Cc1[nH]nc(c1C)C 1652823
+Cc1[nH]nc(c1Br)C 1653096
+Cc1[nH]c(c(n1)C)C 1653371
+Cc1[nH][nH]c(=O)c1C 1653647
+C[Si]1(C)N[Si](N1)(C)C 1653926
+C[NH+]1CCCCCC1 1654199
+C[N+]1=COCC1(C)C 1654472
+C[N+]1(C)CCNCC1 1654744
+C[N+]1(C)CCCCC1 1655016
+C[C@H]1[C@H](O)COC1=O 1655294
+C[C@H]1[C@@H](O)CNC1=O 1655573
+C[C@H]1[C@@H](C)COC1=O 1655852
+C[C@H]1OCCO[C@@H]1C 1656128
+C[C@H]1COC(O1)(C)C 1656403
+C[C@H]1COC(=O)NN1 1656677
+C[C@H]1CC[C@@H](CO1)O 1656955
+C[C@H]1CC[C@@H](C1=O)C 1657234
+C[C@H]1CCO[C@H](O1)C 1657511
+C[C@H]1CCCC[C@H]1O 1657786
+C[C@H]1CCCC1(C)C 1658059
+C[C@H]1CCCC(=O)O1 1658333
+C[C@H]1CCCC(=O)C1 1658607
+C[C@H]1CCC(=O)C=C1 1658882
+C[C@H]1CC(=O)C=CC1 1659157
+C[C@@H]1[C@H](O)COC1=O 1659436
+C[C@@H]1[C@@H](C)COC1=O 1659716
+C[C@@H]1N=CCOC1=O 1659990
+C[C@@H]1C[C@@H]2C[C@H]1C=C2 1660274
+C[C@@H]1COC(=O)C=C1 1660550
+C[C@@H]1CNS(=O)(=O)O1 1660828
+C[C@@H]1CNC[C@@H]([NH2+]1)C 1661113
+C[C@@H]1CNC[C@@H](C1)C 1661392
+C[C@@H]1CNC(=O)OC1 1661667
+C[C@@H]1CC[C@H](CO1)O 1661945
+C[C@@H]1CCC[C@H](C1)O 1662223
+C[C@@H]1CCC[C@@H](N1)C 1662502
+C[C@@H]1CCC[C@@H](C1)O 1662781
+C[C@@H]1CCCCC1=O 1663054
+C[C@@H]1CCCC1(C)C 1663328
+C[C@@H]1CCCC(=O)C1 1663603
+C[C@@H]1CC=C[C@@H](C1)C 1663883
+C[C@@H]1CC(=O)NN=C1 1664159
+C[C@@H]1CC(=O)C=CC1 1664435
+C[C-]1OBOC1(C)C 1664707
+CN1[C@H](C)CNC1=O 1664981
+CN1[C@@H](C)CO[P@H]1=O 1665260
+CN1[C@@H](C)CNC1=O 1665536
+CN1CCOC1(C)C 1665805
+CN1CCN(CC1)C 1666074
+CN1CCN(C1=O)C 1666344
+CN1CCN(C1=N)C 1666614
+CN1CCC[N+](=C1)C 1666887
+CN1CCCCC1=O 1667155
+CN1CCC(=N)CC1 1667425
+CN1CCC(=CC1)O 1667695
+CN1C=NC(=C)C1=O 1667967
+CN1C=CC(=C)C=C1 1668239
+CN1C(=O)CSC1=O 1668510
+CN1C(=O)C=CC1=O 1668783
+CCC#C[Si](C)(C)C 1669056
+CC=C1CCCCC1 1669325
+CC1CCC(=O)CC1 1669595
+CC1C(=O)CCC1=O 1669866
+CC1=[NH+][BH-]=[NH+]C(=C1)C 1670150
+CC1=[NH+]C(=C)C(=C1)C 1670428
+CC1=NNC(C1)(C)C 1670700
+CC1=NNC(=NN1)C 1670971
+CC1=NC(=C)C(=O)O1 1671245
+CC1=NC(=C)C(=O)N1 1671519
+CC1=CS(=O)(=O)C=C1 1671794
+CC1=CC[NH+]=C(N1)[S-] 1672073
+CC1=CCCC[C@H]1O 1672346
+CC1=CCCC[C@@H]1O 1672619
+CC1=CCC=C(N1)C 1672890
+CC1=CC(=[O][H]O1)C 1673165
+CC1=CC(=O)[C@@H](N1)C 1673443
+CC1=CC(=O)CCC1 1673714
+CC1=CC(=C)N[SiH2]N1 1673990
+CC1=C(C)C[P@H](=[NH2+])C1 1674273
+CC1=C(C)CC=CC1 1674545
+CC1(O)COCOC1 1674814
+CC1(O)CCNCC1 1675083
+CC1(O)CCCCC1 1675352
+CC1(C)OCCCO1 1675621
+CC1(C)N=C[C@H]2[N@@]1C2 1675901
+CC1(C)COCOC1 1676170
+CC1(C)COBOC1 1676439
+CC1(C)CNCNC1 1676708
+CC1(C)CCNC=[NH+]1 1676982
+CC1(C)CCCNO1 1677251
+CC1(C)CCCNC1 1677520
+C=c1oc(=N)c(=C)o1 1677794
+C=c1cccc[n+]1=[BH2-] 1678071
+C=c1ccc(=C)cc1 1678342
+C=CC#C[Si](C)(C)C 1678616
+C=C1SC(=C(S1)C)C 1678890
+C=C1OCC(N1)(C)C 1679164
+C=C1OC(=O)C(=C1)C 1679438
+C=C1CCCCC1=O 1679707
+C=C1CCCCC1=C 1679976
+C=C1CCCC=C1Cl 1680246
+C=C1CCCC(=O)N1 1680518
+C=C1CCC=C(C1)C 1680789
+C=C1C=CC=C[C+]1O 1681062
+C=C1C=CC=CC1=O 1681333
+C=C1C=CC(=O)C=C1 1681606
+C=C1C(=O)NNC1=O 1681878
+C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@H]2C3 1682178
+C1[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]34 1682478
+C1OCCC=CCC1 1682746
+C1N[C@@H]2[C@H](N1)NCN2 1683026
+C1Cn2c(C1)n[nH+]c2 1683301
+C1Cn2c(C1)ccc2 1683572
+C1Cc2c(C1)csc2 1683843
+C1Cc2c(C1)c[se]c2 1684118
+C1C[n+]2c(C1)n[nH]c2 1684396
+C1C[N@@]2[C@H](C1)CCC2 1684675
+C1C[N@@]2CC[C@H]1CC2 1684952
+C1C[N@@H+]2CC[N@]1CC2 1685230
+C1C[N@@H+]2CC[N@H+]1CC2 1685510
+C1C[N@@H+]2CC[C@H]1CC2 1685789
+C1C[C@H]2[C@@H](C1)CCN2 1686069
+C1C[C@H]2OO[C@@H]1C=C2 1686348
+C1C[C@H]2OC[C@@H](O1)C2 1686628
+C1C[C@H]2OC[C@@H](C1)O2 1686908
+C1C[C@H]2OC[C@@H](C1)C2 1687188
+C1C[C@H]2CC[C@@H]1[NH+]=[NH+]2 1687475
+C1C[C@H]2CC[C@@H]1NN2 1687753
+C1C[C@H]2CC[C@@H]1C=C2 1688032
+C1C[C@@H]2[C@H](O1)OCC2 1688312
+C1C[C@@H]2[C@H](O1)CCO2 1688592
+C1C[C@@H]2[C@H](C1)CON2 1688872
+C1C[C@@H]2[C@H](C1)CNC2 1689152
+C1C[C@@H]2[C@H](C1)CCC2 1689432
+C1C[C@@H]2OC[C@H](C1)O2 1689712
+C1C[C@@H]2CC[C@H]1CC2 1689990
+C1C[C@@H]2CC[C@H](C1)O2 1690270
+C1C[C@@H]2CC[C@H](C1)N2 1690550
+C1CSc2n1ccn2 1690819
+C1CN2C(=NCC2)N1 1691092
+C1CCCCCCC1 1691359
+C1CCCC=CCC1 1691627
+C1CC(=O)N[C@H]1C#N 1691902
+C1C=COC=C1C#N 1692172
+C1C=CNC=C1C#N 1692442
+C1=C[C@H]2[C@@H](C1)C=CC2 1692724
+C1=C[C@H]2C[C@@H]1[C@@H]1[C@H]2C1 1693014
+C1=C[C@H]2C[C@@H](C1)C=C2 1693296
+C1=CC=CC=CC=C1 1693567
+C/C=C/1\CNC[C@@H]1C 1693843
+C#Cc1ccccc1 1694111
+C#Cc1cccc[nH+]1 1694383
+Brc1cncc(c1)Br 1694654
+Brc1ccccc1Br 1694925
+Brc1cccc(n1)Br 1695198
+Brc1cccc(c1)Br 1695471
+Brc1ccc(cn1)O 1695743
+Brc1ccc(cc1)I 1696014
+Brc1ccc(cc1)Br 1696287
+Brc1c[nH]nc1C#N 1696561
+Brc1c[nH]c(c1Cl)Cl 1696837
+Brc1[nH]nc(c1Br)Br 1697115
+Brc1[nH]cc(c1Br)Br 1697393
+Brc1[nH+]c(c([nH]1)Br)Br 1697677
+Br[C@@H]1CNC(=O)OC1 1697956
+B1O[SiH2]OBO[SiH2]O1 1698234
+c1nonc1C#N 1698503
+c1nc[nH]c1C#N 1698741
+c1cccc[cH+]c1 1698979
+c1c[nH]nc1C#N 1699217
+c1c(nn[nH]1)C#N 1699457
+[SiH2]=c1[cH-]cccc1 1699701
+[Se-]C=[N+]1CCCC1 1699944
+[S-]c1n(N)cn[nH+]1 1700188
+[S-]c1ccccc1 1700426
+[S-]c1c[n+](cs1)C 1700669
+[S-]C1=[NH+]CNCN1 1700913
+[OH2+]c1ccccc1 1701153
+[O-]c1cccnc1 1701390
+[O-]c1ccccc1 1701627
+[O-]c1cccc[nH+]1 1701868
+[O-]c1cc[nH+]cc1 1702109
+[O-][n+]1ccncc1 1702349
+[O-][n+]1ccccc1 1702589
+[O-]C1=CC(=O)C1=O 1702831
+[O-]C1=CC(=O)C1=C 1703073
+[NH3+]c1ccccc1 1703312
+[NH3+][C@H]1CCCNC1 1703555
+[NH3+][C@@H]1CCC=CC1 1703800
+[NH3+]C1CCNCC1 1704039
+[NH3+]C1CCCCC1 1704278
+[NH2+]=c1nccc[nH]1 1704521
+[NH2+]=c1cccc[nH]1 1704764
+[N-]1O[N+](=O)C(=C1)C 1705010
+[N-2]c1ccccc1 1705248
+[CH-2]c1ccccc1 1705487
+[C-3]c1ccccc1 1705725
+[C-3]c1[c-][c-]c[c-][c-]1 1705975
+[BrH+]c1ccccc1 1706214
+[BH3-]c1ccccc1 1706454
+[BH3-][N+]#C[N-]C#[N+][BH3-] 1706707
+[BH3-]C#[N+]C(C)(C)C 1706952
+[2H]C([N+]([2H])([2H])[2H])[2H] 1707208
+Sc1ccccc1 1707442
+S=c1cccc[nH]1 1707681
+S=C1CCCCN1 1707917
+P=c1[cH-]cccc1 1708157
+Oc1ccncc1 1708392
+Oc1cccnc1 1708626
+Oc1ccccc1 1708860
+Oc1cccc[nH+]1 1709098
+Oc1ccc[nH+]c1 1709336
+Oc1cc[nH+]cc1 1709574
+O[n+]1ccccc1 1709811
+O[C@H]1COC[C@@H]1O 1710054
+O[C@H]1COCC=C1 1710293
+O[C@H]1CNC[C@H]1C 1710535
+O[C@H]1CNC=[NH+]C1 1710778
+O[C@H]1CCCOC1 1711016
+O[C@H]1CCCNC1 1711254
+O[C@H]1CCCC=C1 1711493
+O[C@H]1CCC=CC1 1711732
+O[C@H]1CC(=O)OC1 1711973
+O[C@H]1CC(=O)NC1 1712214
+O[C@H]1C=CC(=O)O1 1712456
+O[C@@H]1C[SH+]C[C@H]1O 1712703
+O[C@@H]1C[NH2+]C[C@H]1O 1712952
+O[C@@H]1C[NH2+]C[C@@H]1O 1713201
+O[C@@H]1COC[C@H]1O 1713444
+O[C@@H]1COC[C@@H]1O 1713688
+O[C@@H]1COCC=C1 1713928
+O[C@@H]1CNC[C@H]1O 1714171
+O[C@@H]1CNC[C@@H]1O 1714415
+O[C@@H]1CNC=[NH+]C1 1714659
+O[C@@H]1CCOC=C1 1714899
+O[C@@H]1CCC[C@@H]1O 1715143
+O[C@@H]1CCC[C@@H]1C 1715387
+O[C@@H]1CCCOC1 1715626
+O[C@@H]1CCCNC1 1715865
+O[C@@H]1CCCCO1 1716104
+O[C@@H]1CCCC=C1 1716344
+O[C@@H]1CC(=O)OC1 1716586
+O[C@@H]1CC(=O)NC1 1716828
+O[C@@H]1C=CC(=O)O1 1717071
+OC1COCOC1 1717305
+OC1CC[NH2+]CC1 1717544
+OC1CCOCC1 1717778
+OC1CCNCC1 1718012
+OC1CCCCC1 1718246
+OC1=CCNCC1 1718481
+OC1=CCCCC1 1718716
+OC1=CC(=O)OC1 1718954
+OC1=CC(=O)NC1 1719192
+OC1=CC(=O)CC1 1719430
+OC1=CC(=O)C1=O 1719669
+O=c1ncnc[nH]1 1719907
+O=c1nccc[nH]1 1720145
+O=c1cncc[nH]1 1720383
+O=c1ccocc1 1720618
+O=c1ccnco1 1720853
+O=c1ccnc[nH]1 1721091
+O=c1cccn[nH]1 1721329
+O=c1cccco1 1721564
+O=c1cccc[nH]1 1721802
+O=c1cc[nH]cc1 1722040
+O=c1[nH]ncn[nH+]1 1722282
+O=c1[nH][nH]c(=O)[nH]1 1722529
+O=c1[n-]cncn1 1722767
+O=[P@@H]1CNCCO1 1723007
+O=S1(=O)NCCO1 1723246
+O=S1(=O)NCCN1 1723485
+O=S1(=O)CCCC1 1723724
+O=S1(=O)C=CC=C1 1723965
+O=P1OCCCO1 1724201
+O=C[O-][H]OC=O 1724441
+O=C[O-][H+][O]=CN 1724683
+O=C[O-][H+][O-]C=O 1724926
+O=C1[N-][N-]=CN=N1 1725169
+O=C1SCC(=O)N1 1725407
+O=C1ON=CC1=C 1725645
+O=C1OC[C@H]2[C@@H]1C2 1725891
+O=C1OC[C@@H]2[C@H]1C2 1726137
+O=C1OCOC=C1 1726373
+O=C1OCC[C@H]1O 1726612
+O=C1OCC[C@H]1C 1726851
+O=C1OCC[C@@H]1C 1727091
+O=C1OCCN1C 1727326
+O=C1OCCCO1 1727561
+O=C1OCCC=C1 1727797
+O=C1OCC=C1O 1728033
+O=C1OCC=C1Cl 1728270
+O=C1OCC=C1C 1728507
+O=C1OCC=C1Br 1728744
+O=C1OCC(=O)N1 1728983
+O=C1OC=NC1=C 1729220
+O=C1N[N-]C=NN1 1729459
+O=C1NNC=NN1 1729695
+O=C1NN=C(C1)C 1729933
+O=C1NCNC1=O 1730169
+O=C1NCC[C@H]1C 1730408
+O=C1NCCCO1 1730643
+O=C1NCCCN1 1730878
+O=C1NCCC=C1 1731114
+O=C1NCC=CN1 1731350
+O=C1NCC=C1O 1731586
+O=C1NCC=C1C 1731822
+O=C1NCC1(Cl)Cl 1732061
+O=C1NCC1(C)C 1732300
+O=C1NCC(=O)O1 1732538
+O=C1NCC(=O)N1 1732776
+O=C1NC=NC1=C 1733013
+O=C1CSC(=S)N1 1733251
+O=C1CSC(=N)N1 1733491
+O=C1COCCN1 1733727
+O=C1CNCCO1 1733962
+O=C1CNCCN1 1734197
+O=C1CNC=CN1 1734433
+O=C1CNC(=S)N1 1734671
+O=C1CC[C@H]2[C@@H]1C2 1734918
+O=C1CCSCC1 1735153
+O=C1CCO[C@H]1C 1735393
+O=C1CCOCC1 1735628
+O=C1CCOC=C1 1735864
+O=C1CCNCC1 1736099
+O=C1CCNC=C1 1736335
+O=C1CCC[C@H]1C 1736574
+O=C1CCC[C@@H]1C 1736814
+O=C1CCCN1C 1737049
+O=C1CCCCO1 1737284
+O=C1CCCCN1 1737519
+O=C1CCCCC1 1737754
+O=C1CCCC=C1 1737990
+O=C1CCCC1=C 1738226
+O=C1CCC=NN1 1738462
+O=C1CCC=CO1 1738698
+O=C1CCC=CN1 1738934
+O=C1CCC(=O)O1 1739172
+O=C1CCC(=O)N1 1739410
+O=C1CC=C(N1)C 1739648
+O=C1C=CC[C@H]1C 1739888
+O=C1C=CC[C@@H]1C 1740129
+O=C1C=CCC=C1 1740366
+O=C1C=CC(=O)O1 1740605
+O=C1C=CC(=O)N1 1740844
+O1CCC=COC1 1741079
+O/N=C/1\OCC=C1 1741318
+Nn1cn[nH]c1=[NH2+] 1741561
+Nn1cn[nH]c1=S 1741799
+Nn1cn[nH]c1=O 1742038
+Nn1cn[nH+]c1N 1742276
+Nc1ncncn1 1742510
+Nc1ncccn1 1742744
+Nc1nccc[nH+]1 1742982
+Nc1cnccn1 1743216
+Nc1cncc[nH+]1 1743454
+Nc1ccncn1 1743688
+Nc1ccncc1 1743922
+Nc1cccnc1 1744156
+Nc1ccccn1 1744390
+Nc1ccccc1 1744624
+Nc1cccc[nH+]1 1744862
+Nc1ccc[nH+]c1 1745100
+Nc1cc[nH+]cc1 1745338
+NC1CCCCC1 1745572
+NC1=CCC=CN1 1745808
+N=c1ssnc1Cl 1746044
+N=c1cccc[nH]1 1746285
+N=c1cc[nH]cc1 1746523
+N=c1[n-]cccn1 1746761
+N=c1[cH-]cccc1 1747000
+N=C1CCNCC1 1747235
+N=C1CCCCC1 1747470
+N=C1C=CC=C[CH+]1 1747711
+N#Cc1cscc1 1747946
+N#Cc1cocc1 1748182
+N#Cc1cccs1 1748417
+N#Cc1ccco1 1748653
+N#Cc1ccc[nH]1 1748891
+N#Cc1c[nH]nc1 1749129
+N#Cc1c[nH]cc1 1749367
+N#C[C@@H]1CNCC1 1749607
+N#C[C@@H]1CCCN1 1749847
+N#C[BH-](C#N)C#N 1750088
+N#CC=S(=O)(C)C 1750327
+N#CC1(CC1)C#N 1750566
+N#C/C=C(\C#N)/N 1750806
+Ic1ccncc1 1751040
+Ic1cccnc1 1751275
+Ic1ccccn1 1751510
+Ic1ccccc1 1751745
+Ic1ccc[nH+]c1 1751984
+IC1CCCCC1 1752219
+Fc1cscc1F 1752454
+Fc1cncnc1 1752689
+Fc1cccnc1 1752923
+Fc1ccccn1 1753157
+Fc1ccccc1 1753391
+Fc1c[nH]cc1F 1753628
+Fc1c[c-]ccc1 1753865
+F[C@H]1COC[C@@H]1O 1754108
+F[C@@H]1COC[C@H]1O 1754351
+F[BH-]1NC=CC=[NH+]1 1754595
+FC1CCCCC1 1754829
+FC1(F)CSCC1 1755065
+Cn1nccc1N 1755300
+Cn1nccc1C 1755534
+Cn1nc[nH]c1=S 1755772
+Cn1cncc1C 1756007
+Cn1cn[nH]c1=S 1756245
+Cn1ccsc1=S 1756481
+Cn1ccnc1C 1756717
+Cn1cc[nH]c1=[Se] 1756958
+Cn1cc[nH]c1=S 1757197
+Cn1cc[nH+]c1C 1757436
+Cn1cc[n+](c1)C 1757675
+Cn1cc(cn1)Cl 1757912
+Cn1cc([nH+]n1)I 1758153
+Clc1nscc1Cl 1758390
+Clc1ncncn1 1758628
+Clc1ncccn1 1758864
+Clc1cncnc1 1759100
+Clc1cnccn1 1759336
+Clc1ccncn1 1759572
+Clc1ccncc1 1759808
+Clc1cccnn1 1760044
+Clc1cccnc1 1760280
+Clc1ccccn1 1760516
+Clc1ccccc1 1760752
+Clc1cccc[nH+]1 1760992
+Clc1ccc(s1)Cl 1761231
+Clc1cc[nH+]cc1 1761473
+Clc1c[nH]nc1C 1761712
+Clc1c[nH]cc1Cl 1761952
+Clc1c[n-]cc1Cl 1762193
+Clc1[nH]ccc1Cl 1762434
+Clc1[nH+]cc([nH]1)Cl 1762681
+Clc1[nH+]c[nH]c1Cl 1762926
+Clc1[c-][c-]c[c-][c-]1 1763175
+Cl[Si@H]1NCC=CN1 1763417
+Cl[Si-]1(Cl)(Cl)NC=[NH+]1 1763669
+Cl[C@H]1CCCOC1 1763912
+Cl[C@@H]1CCCOC1 1764153
+Cl[B-]1(Cl)NC(=[NH2+])N1 1764403
+ClC1CCNCC1 1764640
+Cc1scnc1C 1764875
+Cc1sccc1C 1765110
+Cc1scc(n1)C 1765347
+Cc1scc(c1)C 1765584
+Cc1onc(c1)C 1765821
+Cc1nocc1C 1766055
+Cc1nncnn1 1766289
+Cc1ncncn1 1766523
+Cc1ncccn1 1766757
+Cc1n[nH]c(c1)[O-] 1766999
+Cc1n[nH]c(c1)O 1767238
+Cc1n[nH]c(c1)N 1767477
+Cc1n[nH]c(c1)Cl 1767717
+Cc1n[nH]c(=S)s1 1767958
+Cc1n[nH]c(=S)[nH]1 1768203
+Cc1n[nH]c(=O)[nH]1 1768447
+Cc1n[nH]c(=N)s1 1768687
+Cc1n[nH+]c(s1)[S-] 1768931
+Cc1cscc1C 1769167
+Cc1csc(n1)N 1769404
+Cc1csc(c1)Br 1769642
+Cc1csc([nH+]1)[S-] 1769887
+Cc1csc(=S)[nH]1 1770129
+Cc1csc(=N)[nH]1 1770371
+Cc1cnn(c1)C 1770608
+Cc1cncnc1 1770842
+Cc1cnccn1 1771076
+Cc1ccncn1 1771310
+Cc1ccncc1 1771544
+Cc1ccn(n1)C 1771780
+Cc1cccnc1 1772014
+Cc1ccccn1 1772248
+Cc1ccccc1 1772482
+Cc1cccc[nH+]1 1772720
+Cc1ccc[nH+]c1 1772958
+Cc1ccc(s1)Cl 1773195
+Cc1ccc(s1)C 1773433
+Cc1ccc(o1)C 1773670
+Cc1ccc([nH]1)C 1773909
+Cc1cc[nH+]cc1 1774147
+Cc1c[pH]cc1C 1774384
+Cc1c[nH]cc1C 1774622
+Cc1c[nH]c(=[NH2+])s1 1774867
+Cc1c[nH+]ccn1 1775106
+Cc1c[nH+]c(s1)N 1775346
+Cc1c[c-]ccc1 1775584
+Cc1[nH]nc(c1)C 1775823
+Cc1[nH]cnc1C 1776060
+Cc1[nH]ccc1C 1776297
+Cc1[nH]cc(c1)C 1776536
+Cc1[nH][nH]c(=O)c1 1776779
+Cc1[nH+]csc1C 1777017
+Cc1[nH+]c[nH]c1C 1777259
+Cc1[nH+][nH]c(c1)C 1777502
+C[n+]1ccccc1 1777739
+C[n+]1cc[nH]c1[S-] 1777982
+C[n+]1cc[nH]c1C 1778223
+C[n+]1cc([nH]n1)I 1778465
+C[Si]1(C)C=CC=C1 1778707
+C[NH+]1CC[NH2+]CC1 1778951
+C[NH+]1CCOCC1 1779189
+C[NH+]1CCNCC1 1779427
+C[NH+]1CCCCC1 1779665
+C[N+]1=CNCOC1 1779903
+C[N+]1=CNCCC1 1780141
+C[C@H]1NN=CN=N1 1780381
+C[C@H]1N=COC1=O 1780621
+C[C@H]1N=CNC1=O 1780861
+C[C@H]1COCCN1 1781099
+C[C@H]1COC(=O)O1 1781340
+C[C@H]1COC(=O)N1 1781581
+C[C@H]1CNCCN1 1781819
+C[C@H]1CNC(=O)O1 1782060
+C[C@H]1CNC(=O)N1 1782301
+C[C@H]1CCC[NH2+]C1 1782544
+C[C@H]1CCCOC1 1782782
+C[C@H]1CCCNC1 1783020
+C[C@H]1CCCC[NH2+]1 1783263
+C[C@H]1CCCCO1 1783501
+C[C@H]1CCCCN1 1783739
+C[C@H]1CCCC=C1 1783978
+C[C@H]1CCC(=O)O1 1784219
+C[C@H]1CCC(=O)N1 1784460
+C[C@H]1CC(=O)OC1 1784701
+C[C@H]1C=CC(=O)O1 1784943
+C[C@@]12CNC[C@H]2C1 1785187
+C[C@@H]1NCOC1=O 1785427
+C[C@@H]1COC[C@@H]1C 1785671
+C[C@@H]1COC(=O)N1 1785913
+C[C@@H]1CNCC[NH2+]1 1786157
+C[C@@H]1CNCCO1 1786396
+C[C@@H]1CNC(=O)O1 1786638
+C[C@@H]1CC[C@H](N1)C 1786883
+C[C@@H]1CCCNC1 1787122
+C[C@@H]1CCCC[NH2+]1 1787366
+C[C@@H]1CCCCO1 1787605
+C[C@@H]1CCCCN1 1787844
+C[C@@H]1CCC(=O)O1 1788086
+C[C@@H]1CC(=O)OC1 1788328
+C[C@@H]1C=CCC=C1 1788569
+C[C@@H]1C=CC(=O)O1 1788812
+C[C+]1[NH+]=C[NH+]=C1C 1789059
+CN1[PH2]=N[PH2+]N=[PH2]1 1789308
+CN1COC[C@@H]1C 1789550
+CN1CC[N+](=C1)C 1789790
+CN1CCNCC1 1790024
+CN1CCC[NH+]=C1 1790263
+CN1CCCCC1 1790497
+CN1C=CCC=C1 1790733
+CC=[O][H+][O]=CC 1790974
+CC=C1CCCC1 1791209
+CC=C(C#N)C#N 1791446
+CC1OCCCO1 1791680
+CC1NCCCN1 1791914
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+17    -5.995   -10.360     0.795
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+6     7.226    -0.538     3.724
+8     6.416     0.541     3.316
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+6     4.653     4.428     2.699
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+6    -2.852     4.298     0.217
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+6    -6.204     2.580     1.063
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+8    -0.083    -3.676    -1.732
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+8    -0.010    -1.964     0.395
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+6    -0.626    -4.208     1.127
+8    -1.415    -3.876     2.285
+6    -2.443    -4.831     2.458
+6    -3.249    -4.477     3.692
+8    -4.004    -3.305     3.416
+6    -5.191    -3.225     4.194
+6    -5.962    -2.026     3.710
+8    -6.350    -2.284     2.344
+6     0.934    -0.283    -0.996
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+6     1.367    -0.674    -3.318
+6     0.935    -1.996    -3.183
+6    -8.064     3.393    -2.093
+6    -9.051     4.291    -1.656
+6    -9.157     4.612    -0.326
+6    -8.273     4.083     0.613
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+6     6.115    -0.384    -4.743
+6     5.231    -0.284    -3.490
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+6    -4.643     2.048     0.209
+6    -4.301     1.261     1.288
+6    -3.250     0.372     1.146
+6    -2.831    -0.558     2.296
+6    -1.305    -0.624     2.380
+6    -0.606    -1.794     2.640
+6     0.767    -1.754     2.695
+35     1.704    -3.407     2.926
+6     1.497    -0.604     2.512
+6     0.794     0.585     2.266
+6    -0.573     0.567     2.230
+6     1.606     1.862     1.959
+6     2.578     1.594     0.799
+6     3.742     2.332     0.658
+6     4.504     2.171    -0.481
+6     4.178     1.279    -1.467
+6     2.996     0.534    -1.352
+6     2.681    -0.517    -2.403
+6     1.173    -0.873    -2.442
+6     0.238     0.169    -2.539
+6    -1.120    -0.059    -2.514
+6    -2.163     1.072    -2.476
+6    -2.947     1.070    -1.154
+6    -3.997     1.986    -0.998
+6    -2.604     0.282    -0.073
+6    -1.578    -1.383    -2.474
+6    -0.663    -2.403    -2.433
+35    -1.267    -4.207    -2.340
+6     0.701    -2.174    -2.419
+6     2.229     0.703    -0.210
+35     6.076     3.246    -0.640
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+6    -3.739    -2.617    -0.489
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+6     4.489     0.926    -0.534
+6     3.334     0.338    -0.040
+6     2.102     0.907     0.487
+7     1.356    -0.158     0.911
+5     0.024    -0.019     1.568
+7    -0.802    -1.099     0.978
+6    -2.103    -0.920     0.588
+7    -2.655     0.299     0.461
+6    -1.833     1.359     0.587
+6    -1.959     2.701     0.026
+6    -3.049     3.374    -0.524
+6    -2.817     4.624    -1.052
+6    -1.553     5.198    -1.059
+6    -0.450     4.521    -0.561
+6    -0.662     3.269     0.000
+6     0.257     2.266     0.534
+7    -0.531     1.245     0.984
+7     1.591     2.152     0.369
+c1ccc2c(c1)c1nc3=[N+]4[BH-]5n1c2n[c+]1[N+]5=c(c2c1cccc2)nc4c1c3cccc1
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+6     5.059    -2.167    -0.949
+6     3.801    -2.565    -0.508
+6     2.939    -1.589    -0.028
+6     3.335    -0.227    -0.019
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+7     1.929     1.843     0.406
+6     0.634     2.192     0.570
+7    -0.318     1.319     1.021
+5     0.009    -0.029     1.595
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+7    -0.979    -0.946     0.981
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+6    -1.880    -2.745    -0.023
+6    -2.175    -3.972    -0.605
+6    -3.456    -4.176    -1.103
+6    -4.411    -3.171    -1.048
+6    -4.134    -1.933    -0.497
+7    -2.568     0.756     0.493
+6    -1.585     1.661     0.624
+6    -1.475     3.005     0.073
+6    -0.094     3.322     0.027
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+6    -0.588     5.301    -1.176
+6    -1.943     5.003    -1.106
+6    -2.411     3.854    -0.495
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+6     3.278    -4.300     1.063
+6     3.390    -3.064     0.453
+6     2.236    -2.489    -0.073
+6     0.991    -3.166     0.012
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+6    -0.020    -2.278    -0.532
+7    -1.355    -2.290    -0.355
+6    -1.998    -1.119    -0.462
+7    -1.370     0.016    -0.889
+5    -0.044     0.013    -1.613
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+6     1.967    -1.180    -0.643
+7     2.681    -0.038    -0.525
+6     1.985     1.116    -0.613
+7     0.686     1.161    -0.976
+6     0.036     2.271    -0.516
+6     1.080     3.146     0.003
+6     2.284     2.421    -0.048
+6     3.463     2.942     0.510
+6     3.401     4.209     1.047
+6     2.211     4.923     1.097
+6     1.025     4.411     0.606
+7    -1.293     2.321    -0.332
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+6    -4.412    -1.355     0.475
+6    -5.508    -0.617     0.883
+6    -5.466     0.776     0.929
+6    -4.343     1.476     0.549
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+6    -5.251     1.747     0.930
+6    -4.033     2.265     0.488
+6    -3.077     1.368     0.033
+6    -3.348    -0.026     0.041
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+7    -1.338     0.298    -0.880
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+7    -0.840     2.547    -0.340
+6     0.468     2.247    -0.492
+7     0.903     1.030    -0.959
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+6     2.726     1.935    -0.024
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+6     2.384    -4.881     1.039
+6     2.701    -3.644     0.557
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+14    -6.915     4.139    -0.197
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+6    -5.386     1.522     0.028
+6    -4.536     0.395     0.090
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+6    -0.705     0.405     0.123
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+6    -4.932    -1.023     0.026
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+6    -6.276    -2.982    -0.161
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+6     5.368     1.519     0.056
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+8     1.830     0.915     1.997
+6     2.414     1.124     0.782
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+6    -1.282    -3.221     0.602
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+6    -2.447    -0.943     0.767
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+6    -3.447     1.393     0.867
+6    -2.411     2.312     0.253
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+6    -0.143     3.220     0.217
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+6    -3.969    -1.523    -1.529
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+6    -3.404     1.176     0.678
+7    -4.325     0.354     0.007
+6    -3.836    -0.944    -0.102
+8    -4.363    -1.875    -0.649
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+6    -2.239     0.304     1.038
+16    -0.807     0.844     1.834
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+6     1.609    -0.273     1.956
+8     2.131     0.621     2.565
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+6    -1.932     1.437    -2.688
+6    -2.158     0.128    -3.163
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+6    -5.863    -1.700    -2.554
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+6    -3.914     1.184     2.131
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+8     6.485    -0.863    -1.246
+6    -3.879     1.504     1.986
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+8     1.176     2.426     0.056
+6     0.031     3.207     0.048
+7    -1.083     2.531     0.034
+6    -0.685     1.189     0.018
+6    -1.473     0.031    -0.015
+6    -0.700    -1.131    -0.028
+6     0.685    -1.189    -0.018
+7     1.084    -2.531    -0.034
+6    -0.031    -3.207    -0.048
+8    -1.176    -2.426    -0.056
+6    -2.920     0.030    -0.015
+6    -4.110     0.019     0.007
+6    -5.551     0.007     0.016
+6    -6.255    -1.188     0.115
+6    -7.632    -1.172     0.100
+6    -8.323     0.016    -0.012
+6    -7.634     1.202    -0.108
+6    -6.257     1.200    -0.088
+c1ccc(cc1)C#Cc1c2ocnc2c(c2c1nco2)C#Cc1ccccc1
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+6     7.669    -1.166     0.192
+6     6.293    -1.239     0.148
+6     5.533    -0.100    -0.033
+6     6.184     1.116    -0.174
+6     7.562     1.177    -0.143
+6     4.092    -0.162    -0.047
+6     2.899    -0.213    -0.052
+6     1.467    -0.143    -0.036
+6     0.799     1.066     0.015
+8     1.372     2.328     0.041
+6     0.305     3.199     0.083
+7    -0.868     2.615     0.093
+6    -0.602     1.259     0.041
+6    -1.467     0.143     0.036
+6    -0.799    -1.066    -0.015
+6     0.601    -1.259    -0.041
+7     0.868    -2.615    -0.093
+6    -0.304    -3.199    -0.083
+8    -1.372    -2.328    -0.041
+6    -2.900     0.213     0.052
+6    -4.092     0.162     0.047
+6    -5.533     0.100     0.033
+6    -6.293     1.239    -0.149
+6    -7.669     1.166    -0.192
+6    -8.308    -0.038    -0.041
+6    -7.562    -1.177     0.143
+6    -6.184    -1.116     0.174
+c1cc2cc(c1)Oc1ncnc(n1)Oc1cc(Oc3nc(O2)ncn3)ccc1
+6    -0.060     2.754    -2.624
+6    -1.263     2.603    -1.931
+6    -1.226     2.315    -0.594
+6    -0.032     2.168     0.093
+6     1.148     2.330    -0.622
+6     1.146     2.613    -1.961
+8     2.356     2.305     0.091
+6     2.731     1.125     0.633
+7     3.581     1.241     1.638
+6     3.999     0.063     2.125
+7     3.643    -1.138     1.643
+6     2.772    -1.064     0.648
+7     2.261     0.012     0.080
+8     2.416    -2.268     0.144
+6     1.226    -2.314    -0.594
+6     0.032    -2.168     0.093
+6    -1.148    -2.330    -0.622
+8    -2.356    -2.305     0.091
+6    -2.731    -1.125     0.633
+7    -2.261    -0.012     0.080
+6    -2.772     1.064     0.648
+8    -2.416     2.268     0.145
+7    -3.643     1.138     1.644
+6    -3.999    -0.064     2.125
+7    -3.581    -1.241     1.638
+6    -1.146    -2.613    -1.962
+6     0.060    -2.753    -2.625
+6     1.263    -2.603    -1.931
+c1cc2cc(c1)Nc1ncnc(n1)Nc1cc(Nc3nc(N2)ncn3)ccc1
+6    -0.099     1.754     2.434
+6     1.190     1.834     1.936
+6     1.367     2.145     0.603
+6     0.286     2.371    -0.227
+6    -1.004     2.221     0.266
+6    -1.191     1.937     1.608
+7    -2.140     2.314    -0.618
+6    -2.932     1.176    -0.780
+7    -4.113     1.330    -1.377
+6    -4.808     0.175    -1.488
+7    -4.407    -1.034    -1.050
+6    -3.213    -1.022    -0.468
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+7    -2.695    -2.194     0.026
+6    -1.367    -2.144     0.603
+6    -0.286    -2.371    -0.227
+6     1.004    -2.221     0.266
+7     2.140    -2.314    -0.618
+6     2.932    -1.177    -0.780
+7     2.415    -0.046    -0.313
+6     3.213     1.022    -0.468
+7     2.695     2.194     0.026
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+7     4.113    -1.330    -1.377
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+6     0.100    -1.754     2.434
+6    -1.190    -1.834     1.937
+c1cc2Sc3cccc(c3)Sc3cccc(Sc4cc(Sc(c1)c2)ccc4)c3
+6    -4.474     1.760     1.146
+6    -3.581     2.505     0.379
+6    -2.638     1.901    -0.442
+16    -1.639     2.927    -1.528
+6    -0.188     3.217    -0.515
+6    -0.303     4.104     0.564
+6     0.739     4.348     1.453
+6     1.906     3.623     1.250
+6     2.082     2.766     0.166
+6     1.046     2.607    -0.786
+16     3.683     2.027    -0.032
+6     3.470     0.263    -0.207
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+6     4.474    -1.761    -1.146
+6     3.581    -2.505    -0.379
+6     2.638    -1.901     0.442
+16     1.639    -2.927     1.528
+6     0.188    -3.216     0.515
+6    -1.046    -2.606     0.787
+6    -2.082    -2.766    -0.166
+16    -3.683    -2.027     0.032
+6    -3.470    -0.263     0.207
+6    -4.398     0.373     1.048
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+6    -1.906    -3.623    -1.250
+6    -0.739    -4.348    -1.453
+6     0.303    -4.104    -0.564
+6     2.573    -0.497     0.532
+c1cc2Nc3cccc(c3)Nc3cccc(Nc4cc(Nc(c1)c2)ccc4)c3
+6     4.111     0.539     2.197
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+6     2.955    -0.816     0.548
+7     2.769    -2.072    -0.046
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+6     0.555    -4.188    -2.109
+6    -0.677    -3.877    -1.563
+6    -0.808    -2.944    -0.522
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+7    -2.074    -2.731     0.019
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+6    -4.265    -0.563     2.043
+6    -3.896     0.689     1.573
+6    -2.932     0.839     0.564
+7    -2.712     2.128     0.063
+6    -1.542     2.630    -0.535
+6    -0.295     2.371     0.003
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+7     2.112     2.750    -0.002
+6     2.642     1.567     0.555
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+6     2.386     0.322    -0.015
+6     0.697     3.804    -1.645
+6    -0.548     4.120    -2.175
+6    -1.663     3.510    -1.613
+6    -2.314    -0.289     0.030
+c1cc2Cc3cccc(c3)Cc3cccc(Cc4cc(Cc(c1)c2)ccc4)c3
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+6     4.612     1.206     0.076
+6     3.365     1.238    -0.605
+6     2.570     2.521    -0.818
+6     1.232     2.444    -0.093
+6     1.189     2.188     1.255
+6    -0.023     2.091     1.913
+6    -1.204     2.251     1.212
+6    -1.205     2.507    -0.123
+6     0.025     2.622    -0.787
+6    -2.528     2.554    -0.879
+6    -3.295     1.284    -0.647
+6    -4.408     1.251     0.201
+6    -4.971     0.053     0.593
+6    -4.412    -1.144     0.176
+6    -3.311    -1.162    -0.672
+6    -2.579    -2.455    -0.982
+6    -1.266    -2.506    -0.209
+6    -0.035    -2.601    -0.857
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+6     4.441    -1.214     0.177
+6     2.790     0.034    -0.994
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+6    -0.108    -2.299     1.898
+6    -1.275    -2.359     1.171
+6    -2.799     0.063    -1.114
+c1cc2Cc3cccc(c3)Cc3ccc4-c5ccc(Cc(c1)c2)cc5Cc4c3
+6     2.813    -2.878     1.160
+6     1.651    -3.129     0.477
+6     1.278    -2.384    -0.657
+6    -0.009    -2.692    -1.412
+6    -1.291    -2.387    -0.664
+6    -1.748    -3.212     0.360
+6    -2.935    -2.954     1.035
+6    -3.684    -1.846     0.705
+6    -3.284    -0.988    -0.326
+6    -2.098    -1.291    -1.017
+6    -4.040     0.318    -0.563
+6    -3.146     1.436    -0.087
+6    -2.790     1.519     1.253
+6    -1.627     2.109     1.677
+6    -0.721     2.544     0.700
+6     0.746     2.522     0.698
+6     1.650     2.044     1.661
+6     2.829     1.457     1.237
+6     3.170     1.359    -0.123
+6     4.088     0.243    -0.597
+6     3.309    -1.043    -0.335
+6     3.636    -1.827     0.759
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+6     2.401     2.087    -1.032
+6     1.180     2.608    -0.643
+6     0.019     2.930    -1.546
+6    -1.156     2.658    -0.630
+6    -2.389     2.181    -1.016
+[SiH3]C#Cc1c2nc3c(nc2c(c2c1cccc2)C#C[SiH3])c(Cl)c(c(c3Cl)Cl)Cl
+14    -1.346    -5.957    -0.198
+6    -1.972    -4.237     0.040
+6    -2.185    -3.067     0.078
+6    -2.341    -1.626     0.064
+6    -1.176    -0.824     0.018
+7     0.019    -1.423     0.011
+6     1.103    -0.646    -0.010
+6     0.985     0.799    -0.005
+7    -0.194     1.414    -0.025
+6    -1.287     0.619    -0.003
+6    -2.589     1.221    -0.000
+6    -3.724     0.423     0.039
+6    -3.620    -1.026     0.061
+6    -4.799    -1.794     0.085
+6    -6.020    -1.200     0.075
+6    -6.132     0.212     0.084
+6    -5.037     0.981     0.054
+6    -2.689     2.672    -0.041
+6    -2.797     3.859    -0.051
+14    -2.912     5.694    -0.081
+6     2.200     1.584    -0.013
+17     2.048     3.300    -0.038
+6     3.415     0.995     0.014
+6     3.527    -0.451     0.021
+6     2.411    -1.227     0.018
+17     2.534    -2.942     0.022
+17     5.092    -1.148     0.035
+17     4.855     1.928     0.029
+[SiH3]C#Cc1c2cc3sc(cc3cc2c(c2c1cc1cc(sc1c2)F)C#C[SiH3])F
+14     0.369    -5.867     0.108
+6     0.244    -4.042    -0.106
+6     0.157    -2.843    -0.109
+6     0.077    -1.408    -0.067
+6     1.263    -0.654    -0.055
+6     2.548    -1.273    -0.098
+6     3.680    -0.513    -0.058
+16     5.313    -1.070    -0.069
+6     5.877     0.562     0.047
+6     4.976     1.575    -0.020
+6     3.614     0.917     0.049
+6     2.389     1.547     0.069
+6     1.203     0.797     0.029
+6    -0.077     1.408     0.067
+6    -1.263     0.654     0.056
+6    -1.203    -0.797    -0.029
+6    -2.389    -1.547    -0.069
+6    -3.614    -0.917    -0.048
+6    -4.976    -1.575     0.020
+6    -5.877    -0.562    -0.047
+16    -5.313     1.070     0.069
+6    -3.680     0.513     0.059
+6    -2.548     1.273     0.098
+9    -7.212    -0.756    -0.080
+6    -0.157     2.843     0.109
+6    -0.244     4.042     0.105
+14    -0.369     5.867    -0.108
+9     7.213     0.756     0.080
+[SiH3]C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[SiH3]
+14     0.186    -5.877    -0.319
+6     0.184    -4.031    -0.110
+6     0.165    -2.843     0.007
+6     0.117    -1.419     0.100
+6     1.314    -0.661     0.119
+6     2.576    -1.282     0.075
+6     3.747    -0.537     0.064
+6     5.037    -1.172    -0.049
+6     6.161    -0.413    -0.096
+6     6.105     1.006    -0.004
+6     4.911     1.632     0.117
+6     3.690     0.887     0.137
+6     2.455     1.511     0.195
+6     1.253     0.774     0.161
+6    -0.006     1.423     0.122
+6    -1.204     0.659     0.118
+6    -1.152    -0.775     0.133
+6    -2.359    -1.500     0.150
+6    -3.595    -0.876     0.129
+6    -4.826    -1.612     0.160
+6    -6.018    -0.968     0.059
+6    -6.070     0.437    -0.074
+6    -4.931     1.179    -0.055
+6    -3.646     0.550     0.055
+6    -2.465     1.284     0.065
+6    -0.081     2.851     0.029
+6    -0.215     4.039    -0.082
+14    -0.675     5.815    -0.334
+[SiH3]C#C[c-]1c2sc3c(c2c2c1cccc2)sc1c3c2ccccc2[c-]1C#C[SiH3]
+14     6.977     2.801     0.127
+6     5.667     1.513    -0.054
+6     4.716     0.758    -0.099
+6     3.614    -0.118    -0.106
+6     2.280     0.194    -0.087
+16     1.321     1.664    -0.123
+6    -0.135     0.716    -0.024
+6     0.135    -0.716     0.024
+6     1.461    -0.996    -0.020
+6     2.387    -2.137    -0.008
+6     3.694    -1.599    -0.066
+6     4.795    -2.435    -0.060
+6     4.587    -3.812    -0.000
+6     3.307    -4.339     0.054
+6     2.192    -3.503     0.046
+16    -1.321    -1.664     0.124
+6    -2.280    -0.194     0.087
+6    -1.461     0.996     0.020
+6    -2.387     2.137     0.008
+6    -2.192     3.503    -0.046
+6    -3.307     4.339    -0.054
+6    -4.586     3.812    -0.000
+6    -4.794     2.435     0.060
+6    -3.694     1.599     0.066
+6    -3.614     0.118     0.106
+6    -4.716    -0.758     0.099
+6    -5.667    -1.513     0.054
+14    -6.977    -2.802    -0.128
+O=[P@]12Oc3ccc4c(c3-c3c(O[P@](=O)(N1)N2)ccc1c3cccc1)cccc4
+8     3.624     0.383    -2.249
+15     2.692     0.297    -1.212
+8     1.172     0.444    -1.778
+6     0.174     1.219    -1.197
+6     0.062     2.542    -1.672
+6    -0.869     3.381    -1.158
+6    -1.758     2.942    -0.164
+6    -1.672     1.599     0.297
+6    -0.680     0.717    -0.251
+6    -0.647    -0.701     0.216
+6     0.169    -1.111     1.240
+8     1.125    -0.242     1.779
+15     2.663    -0.193     1.234
+8     3.533    -0.366     2.302
+7     2.750     1.168     0.235
+7     2.676    -1.066    -0.198
+6     0.077    -2.384     1.808
+6    -0.758    -3.306     1.286
+6    -1.575    -2.989     0.173
+6    -1.550    -1.665    -0.348
+6    -2.409    -1.362    -1.420
+6    -3.219    -2.320    -1.961
+6    -3.220    -3.633    -1.461
+6    -2.423    -3.959    -0.421
+6    -2.587     1.170     1.298
+6    -3.514     2.030     1.815
+6    -3.593     3.362     1.355
+6    -2.739     3.793     0.394
+O=C1c2cccc3c2Cc2c1cccc2OCCOCCOCCOCCO3
+8    -5.083    -0.319     0.119
+6    -3.861    -0.217     0.068
+6    -3.002    -1.412    -0.113
+6    -3.591    -2.610    -0.524
+6    -2.815    -3.723    -0.667
+6    -1.459    -3.692    -0.385
+6    -0.866    -2.500     0.015
+6    -1.626    -1.326     0.129
+6    -0.969    -0.031     0.549
+6    -1.811     1.192     0.233
+6    -3.196     1.105     0.110
+6    -3.975     2.264    -0.051
+6    -3.370     3.484    -0.158
+6    -1.995     3.594    -0.088
+6    -1.213     2.457     0.141
+8     0.145     2.496     0.308
+6     0.811     3.720    -0.049
+6     2.246     3.609     0.324
+8     2.871     2.571    -0.404
+6     4.265     2.497    -0.104
+6     4.850     1.288    -0.727
+8     4.415     0.158     0.009
+6     5.064    -1.031    -0.407
+6     4.591    -2.144     0.427
+8     3.203    -2.310    -0.101
+6     2.634    -3.259     0.768
+6     1.275    -3.558     0.179
+8     0.464    -2.377     0.318
+O=C1NCCOc2ccccc2OCCNC(=O)COc2cc(OC1)ccc2
+8    -1.307     4.581    -0.111
+6    -1.670     3.466     0.277
+7    -0.986     2.721     1.143
+6     0.262     3.199     1.715
+6     1.439     3.043     0.779
+8     1.775     1.656     0.722
+6     2.801     1.323    -0.121
+6     3.502     2.235    -0.900
+6     4.529     1.795    -1.741
+6     4.833     0.453    -1.812
+6     4.126    -0.466    -1.037
+6     3.127    -0.039    -0.177
+8     2.406    -0.860     0.643
+6     2.815    -2.229     0.702
+6     1.876    -2.935     1.652
+7     0.514    -2.961     1.150
+6     0.091    -3.868     0.272
+8     0.791    -4.765    -0.193
+6    -1.335    -3.743    -0.206
+8    -2.012    -2.712     0.528
+6    -2.715    -1.767    -0.167
+6    -2.683    -0.486     0.390
+6    -3.410     0.541    -0.187
+8    -3.415     1.755     0.461
+6    -2.962     2.891    -0.277
+6    -4.139     0.306    -1.349
+6    -4.138    -0.969    -1.900
+6    -3.451    -2.010    -1.318
+O=C1NC(=O)c2c3c1c1ccccc1c1c3c(c3c2cccc3)C(=O)NC1=O
+8    -2.240     3.458    -0.495
+6    -1.250     2.837    -0.174
+7    -0.012     3.504    -0.066
+6     1.214     2.852     0.144
+8     2.165     3.472     0.576
+6     1.228     1.395    -0.136
+6     0.007     0.712    -0.030
+6    -1.230     1.381     0.106
+6    -2.445     0.665     0.197
+6    -3.674     1.238     0.703
+6    -4.860     0.612     0.393
+6    -4.871    -0.590    -0.389
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+7     1.356     2.935     0.855
+6     1.842     1.798     0.117
+6     2.140     0.616     0.782
+6     2.604    -0.468     0.055
+6     2.872    -1.749     0.791
+8     3.938    -1.938     1.367
+7     1.864    -2.642     0.855
+6     0.636    -2.495     0.117
+6    -0.537    -2.162     0.782
+6    -1.708    -2.021     0.055
+6    -1.718    -2.213    -1.321
+6    -0.528    -2.506    -1.991
+6     0.637    -2.679    -1.252
+6     2.776    -0.381    -1.321
+6     2.435     0.796    -1.991
+6     2.002     1.892    -1.251
+O=C1NCc2scc(n2)C(=O)NCc2nc(C(=O)NCc3nc1cs3)cs2
+8     1.683     4.482    -0.458
+6     1.076     3.479    -0.069
+7     1.709     2.364     0.314
+6     3.144     2.240     0.130
+6     3.504     0.790     0.073
+16     5.142     0.255    -0.092
+6     4.607    -1.362    -0.107
+6     3.260    -1.403     0.014
+7     2.629    -0.179     0.119
+6     2.478    -2.678     0.049
+8     3.026    -3.751    -0.115
+7     1.166    -2.515     0.258
+6     0.308    -3.684     0.449
+6    -1.100    -3.283     0.099
+7    -1.573    -2.095     0.323
+6    -2.910    -2.014    -0.021
+6    -3.624    -0.742     0.187
+8    -4.805    -0.588    -0.124
+7    -2.864     0.226     0.722
+6    -3.342     1.567     1.028
+6    -2.355     2.550     0.447
+7    -1.064     2.405     0.589
+6    -0.409     3.443    -0.031
+6    -1.189     4.363    -0.645
+16    -2.831     3.941    -0.452
+6    -3.444    -3.165    -0.502
+16    -2.266    -4.393    -0.536
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+8     5.634     0.692     1.446
+6     4.694     0.657     0.680
+6     4.056     1.930     0.197
+6     2.523     1.888     0.247
+6     1.928     0.681    -0.508
+6     2.583    -0.599     0.090
+6     4.144    -0.659     0.133
+6     4.809    -0.897    -1.242
+6     4.592    -1.791     1.068
+6     1.935    -1.852    -0.495
+6     0.462    -1.931    -0.086
+6    -0.365    -0.704    -0.523
+6     0.402     0.607    -0.149
+6    -0.391     1.846    -0.591
+6    -1.780     1.887     0.055
+6    -2.559     0.600    -0.221
+6    -1.766    -0.668     0.236
+6    -1.564    -0.654     1.773
+6    -2.606    -1.932    -0.088
+6    -4.050    -1.904     0.441
+6    -4.750    -0.653    -0.057
+6    -3.970     0.593     0.374
+6    -4.917     1.777     0.099
+6    -6.356     1.147     0.200
+6    -6.152    -0.348     0.509
+6    -0.580    -0.829    -2.055
+6     2.174     0.887    -2.013
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+8     1.160     2.768     0.918
+6     2.582     2.881     0.669
+6     3.143     1.651    -0.027
+6     3.558     1.723    -1.333
+6     4.041     0.604    -2.005
+6     4.042    -0.622    -1.338
+6     3.609    -0.729    -0.025
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+8     2.278    -2.479     1.031
+6     1.507    -2.942    -0.062
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+6    -0.519    -2.771     1.419
+6    -1.853    -2.461     1.674
+6    -2.615    -1.947     0.636
+6    -2.080    -1.773    -0.632
+6    -2.941    -1.312    -1.797
+8    -4.149    -0.693    -1.356
+6    -4.129     0.719    -1.456
+6    -3.198     1.375    -0.460
+6    -1.936     1.823    -0.796
+6    -1.021     2.248     0.156
+6     0.384     2.608    -0.251
+6    -1.430     2.321     1.482
+6    -2.738     1.982     1.846
+6    -3.576     1.476     0.869
+6    -0.749    -2.099    -0.852
+N#CC1=C2[C@H](CCc3c2cccc3)C[C@@]2(C1=N)C(=O)Nc1c2cc(C)cc1
+7    -1.599     1.452    -3.289
+6    -1.178     1.218    -2.255
+6    -0.569     1.005    -0.964
+6    -1.270     0.545     0.104
+6    -0.683     0.629     1.494
+6    -1.705     1.385     2.355
+6    -3.012     0.640     2.458
+6    -3.451    -0.001     1.169
+6    -2.625    -0.023     0.037
+6    -3.068    -0.697    -1.118
+6    -4.308    -1.290    -1.158
+6    -5.124    -1.248    -0.046
+6    -4.698    -0.621     1.103
+6     0.687     1.302     1.551
+6     1.582     0.882     0.356
+6     0.870     1.324    -0.920
+7     1.554     1.848    -1.852
+6     2.942     1.591     0.458
+8     3.121     2.777     0.640
+7     3.921     0.651     0.361
+6     3.374    -0.639     0.221
+6     1.983    -0.579     0.232
+6     1.253    -1.733     0.062
+6     1.901    -2.963    -0.099
+6     1.106    -4.221    -0.304
+6     3.277    -2.980    -0.082
+6     4.040    -1.831     0.067
+Clc1ccc2c(c1)cc1c(n2)C[C@H]2C[C@@H]1Cc1c2cc2c(n1)ccc(c2)Cl
+17    -7.006    -1.930     0.779
+6    -5.530    -1.296     0.104
+6    -5.149    -1.736    -1.166
+6    -4.033    -1.211    -1.739
+6    -3.250    -0.249    -1.062
+6    -3.626     0.156     0.240
+6    -4.803    -0.383     0.809
+6    -2.788     1.102     0.904
+6    -1.687     1.600     0.243
+6    -1.436     1.156    -1.091
+7    -2.168     0.255    -1.711
+6    -0.327     1.762    -1.917
+6     0.730     2.500    -1.095
+6     0.006     3.429    -0.115
+6    -0.742     2.584     0.904
+6     0.298     1.880     1.782
+6     1.445     1.262     1.016
+6     1.658     1.554    -0.357
+6     2.708     0.929    -1.004
+6     3.586     0.099    -0.255
+6     3.313    -0.090     1.119
+7     2.225     0.469     1.725
+6     4.191    -0.876     1.902
+6     5.286    -1.452     1.348
+6     5.537    -1.280    -0.020
+6     4.728    -0.532    -0.814
+17     6.944    -2.052    -0.695
+Br[C@@H]1[C@@H]2S[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br
+35    -2.058    -2.352     1.977
+6    -0.822    -1.559     0.634
+6     0.407    -1.019     1.347
+16     0.004     0.415     2.352
+6    -0.357     1.430     0.907
+6    -1.422     0.835     0.006
+6    -1.590    -0.566    -0.191
+6    -2.511    -0.989    -1.135
+6    -3.288    -0.023    -1.818
+6    -4.252    -0.331    -2.801
+6    -5.015     0.638    -3.386
+6    -4.849     1.973    -2.995
+6    -3.909     2.331    -2.083
+6    -3.095     1.344    -1.484
+7    -2.148     1.755    -0.597
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+6     1.689     0.494    -0.317
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+7     2.106    -1.876    -0.047
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+6     3.731    -2.987    -1.393
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+6     4.953    -1.783    -3.061
+6     4.310    -0.622    -2.738
+6     3.328    -0.600    -1.727
+6     2.613     0.572    -1.339
+35     2.062     2.910     1.186
+Br[C@@H]1[C@@H]2C[C@H](c3c1cc1ccccc1n3)[C@H](c1c2nc2ccccc2c1)Br
+35     2.053     2.829     1.433
+6     0.858     1.732     0.279
+6    -0.377     1.352     1.102
+6    -0.001     0.315     2.151
+6     0.407    -0.964     1.410
+6     1.455    -0.719     0.340
+6     1.646     0.561    -0.237
+6     2.572     0.674    -1.249
+6     3.282    -0.481    -1.676
+6     4.249    -0.481    -2.737
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+6     4.636    -2.816    -2.409
+6     3.713    -2.882    -1.422
+6     3.018    -1.705    -1.032
+7     2.099    -1.810    -0.023
+6    -0.806    -1.558     0.699
+6    -1.586    -0.559    -0.109
+6    -1.443     0.832     0.162
+7    -2.179     1.759    -0.425
+6    -3.127     1.380    -1.326
+6    -3.962     2.365    -1.885
+6    -4.864     2.027    -2.851
+6    -4.979     0.698    -3.290
+6    -4.209    -0.272    -2.746
+6    -3.264     0.027    -1.748
+6    -2.462    -0.945    -1.094
+35    -1.989    -2.363     2.064
+c1nc2ccc3c4c2c(n1)ccc4c1c2c3ccc3c2c(cc1)ncn3
+6     5.474    -0.005     0.037
+7     4.895    -1.202     0.023
+6     3.552    -1.203    -0.010
+6     2.841    -2.443    -0.028
+6     1.499    -2.445    -0.029
+6     0.709    -1.253    -0.006
+6     1.394     0.003    -0.016
+6     2.820    -0.002    -0.016
+6     3.557     1.203    -0.017
+7     4.899     1.209     0.012
+6     2.835     2.450    -0.027
+6     1.485     2.449    -0.019
+6     0.714     1.246    -0.009
+6    -0.709     1.253     0.006
+6    -1.394    -0.003     0.016
+6    -0.714    -1.246     0.009
+6    -1.485    -2.449     0.019
+6    -2.835    -2.450     0.027
+6    -3.557    -1.203     0.017
+6    -2.820     0.002     0.016
+6    -3.552     1.203     0.010
+6    -2.841     2.444     0.028
+6    -1.499     2.445     0.029
+7    -4.895     1.202    -0.023
+6    -5.474     0.005    -0.037
+7    -4.899    -1.209    -0.012
+c1nc2-c3cc4CCc5cc([C@@]6(n2c1)N=CC=N6)c(CCc3cc4)cc5
+6    -2.635     2.716    -0.916
+7    -1.255     2.829    -0.876
+6    -0.811     1.676    -0.447
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+6     1.488     1.119    -1.196
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+6     2.796    -1.661    -1.832
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+6    -0.320    -1.151     0.229
+6    -1.745    -0.691    -0.068
+7    -1.838     0.786    -0.195
+6    -3.021     1.472    -0.509
+7    -2.179    -1.293    -1.344
+6    -3.130    -2.097    -1.045
+6    -3.439    -2.006     0.429
+7    -2.653    -1.164     0.989
+6     0.239    -1.037     1.504
+6    -0.288    -0.106     2.572
+6     0.159     1.394     2.321
+6     1.105     1.523     1.153
+6     2.485     1.438     1.341
+6     3.322     1.030     0.311
+6     1.507    -1.597     1.686
+6     2.293    -1.973     0.618
+c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2cccnc2cc1
+6    -1.879    -3.336     1.385
+6    -0.791    -2.602     1.776
+6    -0.596    -1.318     1.295
+6    -1.534    -0.714     0.415
+6    -2.713    -1.453     0.112
+6    -2.830    -2.779     0.562
+6    -3.799    -0.797    -0.546
+6    -3.751     0.536    -0.764
+6    -2.572     1.302    -0.533
+6    -1.388     0.651    -0.071
+6    -0.175     1.417    -0.020
+6    -0.292     2.851    -0.024
+6    -1.526     3.444    -0.428
+6    -2.594     2.707    -0.721
+6     0.806     3.648     0.383
+6     1.962     3.101     0.785
+6     2.197     1.707     0.592
+6     1.181     0.886     0.064
+6     1.584    -0.409    -0.466
+6     0.824    -1.194    -1.353
+6     1.272    -2.425    -1.758
+6     2.534    -2.903    -1.300
+7     3.325    -2.141    -0.545
+6     2.890    -0.907    -0.162
+6     3.827    -0.092     0.553
+6     3.486     1.175     0.859
+c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1
+6     2.285     3.110     1.396
+6     1.184     2.426     1.948
+6     0.852     1.142     1.595
+6     1.615     0.487     0.572
+6     2.811     1.117     0.111
+6     3.103     2.448     0.530
+6     3.744     0.395    -0.693
+6     3.552    -0.915    -0.944
+6     2.333    -1.559    -0.592
+6     1.276    -0.814    -0.016
+6    -0.039    -1.422     0.021
+6    -0.100    -2.845    -0.009
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+6     2.168    -2.954    -0.813
+6    -1.283    -3.515     0.387
+6    -2.382    -2.813     0.760
+6    -2.435    -1.406     0.579
+6    -1.303    -0.707     0.090
+6    -1.519     0.646    -0.424
+6    -0.622     1.323    -1.285
+6    -0.914     2.554    -1.819
+6    -2.118     3.199    -1.499
+6    -3.025     2.557    -0.689
+6    -2.771     1.276    -0.166
+6    -3.799     0.585     0.539
+6    -3.652    -0.720     0.853
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+6     5.634     2.400    -0.020
+6     6.710     1.493    -0.025
+6     6.482     0.128    -0.008
+6     5.164    -0.326     0.014
+6     4.066     0.579     0.034
+6     4.327     1.956     0.015
+6     2.832    -0.139     0.036
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+16     4.662    -2.001    -0.013
+6     1.726    -2.193     0.018
+6     0.751    -1.178     0.004
+6     1.399     0.124     0.023
+6     0.666     1.282     0.031
+6    -0.751     1.178    -0.004
+6    -1.726     2.193    -0.018
+6    -3.000     1.520    -0.012
+6    -2.832     0.139    -0.036
+6    -1.399    -0.124    -0.023
+6    -0.666    -1.282    -0.031
+6    -4.067    -0.579    -0.034
+6    -5.164     0.326    -0.015
+16    -4.662     2.001     0.013
+6    -6.482    -0.128     0.008
+6    -6.710    -1.493     0.025
+6    -5.634    -2.401     0.021
+6    -4.327    -1.956    -0.014
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+6    -7.021    -1.439     0.102
+6    -7.467    -0.118     0.160
+6    -6.571     0.936     0.077
+6    -5.219     0.642    -0.035
+6    -4.740    -0.691    -0.082
+6    -5.682    -1.735    -0.029
+6    -3.299    -0.713    -0.111
+6    -2.233    -1.672    -0.127
+6    -1.023    -0.953    -0.071
+6    -1.314     0.475    -0.043
+6    -2.747     0.565    -0.077
+16    -3.918     1.822    -0.067
+6    -0.310     1.414     0.028
+6     1.023     0.953     0.072
+6     1.314    -0.475     0.043
+6     0.311    -1.415    -0.028
+6     2.747    -0.565     0.077
+16     3.918    -1.823     0.067
+6     5.219    -0.642     0.035
+6     4.740     0.691     0.082
+6     3.300     0.713     0.111
+6     2.233     1.672     0.127
+6     5.682     1.735     0.029
+6     7.021     1.439    -0.102
+6     7.466     0.118    -0.160
+6     6.571    -0.936    -0.078
+c1ccc2c(c1)/[C-]=[C-]\c1ccccc1[C-]=C=C=[C-]c1c(/[C-]=[C-]\2)cccc1
+6    -0.733     4.913     0.012
+6     0.658     4.936     0.007
+6     1.366     3.752    -0.011
+6     0.715     2.504    -0.008
+6    -0.699     2.481    -0.012
+6    -1.395     3.704     0.003
+6    -1.505     1.299    -0.023
+6    -2.384     0.470    -0.006
+6    -3.466    -0.462     0.016
+6    -4.786    -0.002     0.018
+6    -5.844    -0.898     0.022
+6    -5.609    -2.272     0.025
+6    -4.306    -2.750     0.023
+6    -3.230    -1.860     0.015
+6    -1.881    -2.304    -0.016
+6    -0.682    -2.439    -0.052
+6     0.676    -2.421    -0.066
+6     1.870    -2.257    -0.049
+6     3.226    -1.831    -0.013
+6     3.488    -0.441    -0.002
+6     2.424     0.516    -0.005
+6     1.551     1.342    -0.001
+6     4.819    -0.011     0.004
+6     5.855    -0.928     0.027
+6     5.590    -2.295     0.061
+6     4.282    -2.745     0.033
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+6    -4.533     2.462    -0.343
+6    -3.464     3.319    -0.606
+6    -2.161     2.855    -0.561
+6    -1.912     1.523    -0.247
+6    -2.982     0.626    -0.038
+6    -2.704    -0.789     0.072
+6    -3.592    -1.897     0.067
+6    -2.832    -3.035     0.053
+6    -1.465    -2.629     0.038
+7    -1.423    -1.238     0.083
+14    -0.029    -0.138     0.768
+8    -0.619     1.127    -0.180
+8     1.245     0.892     1.333
+6     2.338     1.248     0.628
+6     2.827     2.561     0.704
+6     3.975     2.905     0.010
+6     4.659     1.969    -0.738
+6     4.187     0.671    -0.807
+6     3.016     0.297    -0.131
+6     2.477    -1.050    -0.200
+7     1.158    -1.333     0.114
+6     0.972    -2.710    -0.134
+6    -0.281    -3.363    -0.090
+6     2.196    -3.244    -0.556
+6     3.119    -2.216    -0.611
+6    -4.298     1.131    -0.072
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+6    -1.174     2.599     0.142
+8    -0.249     3.390     0.315
+7    -2.402     2.893    -0.324
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+6    -0.582    -3.576     1.626
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+6    -5.181    -0.599     0.990
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+6    -2.515     1.099     1.792
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+6     6.994     0.656     0.427
+6     5.774     1.107     0.893
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+6     2.163     0.446     0.523
+6     3.294     1.010     1.011
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+6     5.771    -1.063    -0.730
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+6     4.376     2.880     0.544
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+6     2.405     1.656    -0.087
+6     3.148     0.475    -0.122
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+6    -1.356    -3.621     0.254
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+6     5.975    -1.037    -0.178
+6     4.753    -1.612     0.043
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+6    -0.616     1.345    -0.065
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+6    -3.261    -1.095    -1.033
+7    -3.873    -1.976    -1.422
+F[B-]1(F)[NH+]=Cc2c(O1)c1C=[NH+][B-](Oc1c1c2O[B-](F)(F)[NH+]=C1)(F)F
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+5     0.516    -3.620    -0.178
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+9     3.569     3.327     0.318
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+7     0.797     1.625    -0.116
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+6     2.749    -1.552     0.593
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+6    -1.009     1.448    -0.025
+6    -1.016     2.832    -0.012
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+6    -3.399     2.839     0.056
+6    -3.409     1.494     0.028
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+6     5.172     0.892    -0.217
+6     4.570    -0.312     0.039
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+8    -0.828    -2.932    -0.169
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+6    -3.370     0.345    -0.191
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+6    -3.863     2.688     0.154
+6    -4.273     1.430    -0.169
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+6    -2.017     2.630    -1.036
+6    -1.176     1.565    -0.848
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+6    -0.649    -3.226     0.189
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+6     3.515    -0.926    -0.627
+6     2.961     0.319    -0.194
+6     1.585     0.392     0.166
+6     1.176     1.565     0.848
+6     2.017     2.630     1.035
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+6     6.097    -0.710    -0.016
+6     4.932    -1.397    -0.000
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+6    -4.934    -1.400     0.014
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+6    -4.932     1.397     0.000
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+6    -0.030    -1.420     0.051
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+6     6.106    -0.727    -0.042
+6     4.935    -1.422    -0.019
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+6    -3.653     1.654    -0.099
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+6    -0.680     1.680    -0.055
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+6    -0.720    -0.748    -0.018
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+6     3.565    -0.770    -0.042
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+6     4.971    -0.778    -0.043
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+6    -2.851     1.420     0.217
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+6    -0.565     1.868    -0.373
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+6     4.294    -3.280     0.164
+6     3.117    -3.253    -0.544
+6     2.381    -2.086    -0.643
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+6    -4.228    -0.582     0.009
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+8    -1.153     2.250    -0.015
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+6     1.852     0.095     0.002
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+8     1.153    -2.250     0.015
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+6     4.228     0.582    -0.009
+6     2.891     1.045     0.001
+6     2.517     2.418     0.008
+6     1.186     2.801     0.004
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+6     0.259    -3.656     0.033
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+8    -1.654    -2.238    -0.026
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+6    -1.941     1.444    -0.023
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+6    -0.004     0.002    -0.065
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+6     2.505    -2.685     0.033
+8     2.765    -0.315    -0.028
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+6     2.475     3.339     0.095
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+6     0.826     1.120    -0.055
+8    -1.113     2.550    -0.032
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+7     2.382    -1.462    -0.145
+6     2.458    -0.073    -0.069
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+6    -1.170     2.158     0.080
+6    -1.204     0.735     0.064
+7     0.073     2.783     0.131
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+6     1.202    -2.904    -0.042
+6     1.151    -1.518     0.129
+6     2.362    -0.764     0.207
+6     3.398    -0.154     0.184
+6     4.614     0.584     0.100
+6     4.599     1.984     0.111
+6     5.794     2.653    -0.095
+6     6.977     1.950    -0.188
+6     7.035     0.575    -0.109
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+7     0.000    -0.831     0.170
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+6    -5.809     2.652    -0.068
+6    -6.985     1.965     0.031
+6    -7.062     0.573     0.102
+6    -5.842    -0.103     0.038
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+6     1.189    -2.971     0.016
+6     1.213    -1.564     0.056
+6     2.474    -0.887     0.120
+6     3.508    -0.282     0.153
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+6     5.955    -0.002     0.331
+6     7.096     0.779     0.206
+6     6.973     2.106    -0.177
+6     5.717     2.651    -0.403
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+6    -4.635     1.923     0.232
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+6    -7.032     2.038     0.145
+6    -7.089     0.695    -0.191
+6    -5.917    -0.038    -0.291
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+6     2.443     0.730    -0.103
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+6     4.756    -0.532    -0.103
+6     5.826    -0.036     0.629
+6     7.025    -0.719     0.722
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+6     4.913    -1.756    -0.761
+6    -0.035     0.718     0.007
+6    -1.222     1.487     0.030
+6    -1.159     2.893     0.022
+6    -2.509     0.851     0.097
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+6    -7.088    -2.047    -0.059
+6    -5.994    -2.469     0.701
+6    -4.864    -1.693     0.778
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+6     1.182    -3.132     0.041
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+6     4.513     0.555    -0.063
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+6     4.515     1.785    -0.723
+7     0.042    -1.081    -0.209
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+6    -1.222    -3.063     0.001
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+6     1.522     2.191     0.654
+6     1.315     0.866     0.156
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+6    -2.631     2.841    -0.724
+6    -3.755     2.197    -0.185
+6    -3.680     0.905     0.286
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+8     3.037     1.950    -0.890
+15     1.853     1.766     0.045
+8     1.545     2.927     0.913
+8     0.676     1.321    -0.904
+6    -0.456     0.659    -0.403
+6    -1.633     1.332    -0.400
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+8     1.771    -2.196    -0.621
+6     3.175    -2.074    -0.578
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+6    -2.906    -1.705    -0.056
+6    -4.143    -1.206    -0.423
+6    -4.359     0.158    -0.540
+6    -3.275     1.016    -0.272
+O1CCOCCO[P@@H]2=N[PH2]=N[P@@H](=N2)OCCOCC1
+8    -3.928    -0.136     0.273
+6    -3.897    -1.244     1.113
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+8    -1.936    -2.030     0.073
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+15     2.171    -1.275    -0.483
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+6    -1.819     1.596    -0.893
+8    -2.485     2.458     0.030
+6    -3.882     2.201     0.163
+6    -4.232     1.043     0.985
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+7    -0.183    -1.628    -0.887
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+6    -2.124     2.541    -0.128
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+6    -1.582     1.055    -0.153
+6    -2.984     1.040    -0.064
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+6     4.966    -1.028     0.116
+6     3.764    -1.695    -0.022
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+7    -0.010     3.408    -0.284
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+6    -0.669     0.936     0.084
+6    -2.078     0.769    -0.015
+7    -2.903     1.830    -0.203
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+6    -3.992    -0.743    -0.034
+7    -5.128    -0.880    -0.117
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+6    -0.350    -1.457     0.300
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+6     1.678    -0.020     0.179
+6     2.360     1.139     0.566
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+6     3.806    -0.979    -0.461
+6     2.429    -1.108    -0.312
+6     1.728    -2.400    -0.633
+6     0.611    -2.621     0.369
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+6     2.328     1.223     0.326
+6     0.948     0.796    -0.012
+6     0.542     1.496    -1.219
+7     0.201     2.102    -2.143
+6    -0.016     1.076     1.202
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+7    -0.308    -1.579    -2.288
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+6    -3.550     0.737    -0.032
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+6    -2.508    -1.402     0.368
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+9    -0.626    -2.309    -0.030
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+9    -3.318    -2.403     0.023
+9    -4.759    -0.097     0.022
+9    -3.498     2.296     0.012
+F[B-]1(F)Nc2ccccc2-c2[n+]1c1ccccc1o2
+9     0.474     2.647    -0.837
+5    -0.157     1.816     0.058
+9     0.068     2.284     1.340
+7    -1.634     1.643    -0.246
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+6     3.023    -2.087     0.079
+6     1.870    -1.340     0.040
+8     0.557    -1.809     0.093
+ClP1(=NP2(=NP(=N1)(Cl)Cl)NCc1c(O2)cccc1)Cl
+17    -1.436    -2.836    -1.539
+15    -1.009    -1.510    -0.101
+7     0.418    -0.925    -0.333
+15     0.685     0.632    -0.437
+7    -0.545     1.581    -0.134
+15    -1.985     1.023     0.113
+7    -2.231    -0.530     0.072
+17    -3.295     1.928    -1.086
+17    -2.633     1.682     1.891
+7     1.470     1.027    -1.825
+6     2.950     1.211    -1.898
+6     3.670     0.693    -0.715
+6     3.083     0.610     0.527
+8     1.749     1.034     0.654
+6     3.739     0.164     1.644
+6     5.063    -0.214     1.513
+6     5.699    -0.133     0.287
+6     5.004     0.300    -0.812
+17    -0.952    -2.715     1.502
+Cc1nc2sc3c(c2c2c1c(=O)[nH]cn2)CCCC3
+6     3.116    -2.458     0.017
+6     1.912    -1.554    -0.010
+7     0.740    -2.169    -0.010
+6    -0.346    -1.387    -0.002
+16    -1.958    -2.056     0.008
+6    -2.660    -0.460    -0.007
+6    -1.734     0.526    -0.003
+6    -0.395     0.006     0.010
+6     0.865     0.649     0.037
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+8     4.408     0.034    -0.113
+7     3.239     1.959     0.036
+6     2.025     2.588     0.119
+7     0.879     2.029     0.115
+6    -2.151     1.976    -0.046
+6    -3.612     2.115    -0.416
+6    -4.509     1.168     0.300
+6    -4.149    -0.264     0.001
+Cc1ccc2c(c1)Cc1cc(C)ccc1OP(=O)O2
+6    -3.481    -3.423    -0.342
+6    -2.977    -2.002    -0.132
+6    -3.688    -0.921    -0.614
+6    -3.260     0.397    -0.518
+6    -2.017     0.574     0.108
+6    -1.282    -0.469     0.650
+6    -1.789    -1.753     0.524
+6     0.029    -0.271     1.363
+6     1.258    -0.446     0.493
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+6     3.359    -1.580     0.099
+6     4.387    -2.599     0.489
+6     3.538    -0.784    -1.020
+6     2.636     0.190    -1.435
+6     1.506     0.332    -0.638
+8     0.545     1.290    -1.027
+15    -0.049     2.411    -0.100
+8     0.740     2.779     1.078
+8    -1.510     1.886     0.250
+Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C
+6     4.452     2.139     0.699
+6     3.418     1.188     0.218
+6     3.224     0.927    -1.124
+6     2.269     0.048    -1.547
+6     1.450    -0.598    -0.641
+6     1.617    -0.335     0.708
+6     2.598     0.542     1.102
+6     0.674    -0.962     1.713
+7    -0.489    -1.562     1.075
+6    -0.012    -2.363    -0.041
+7     0.493    -1.523    -1.121
+6    -0.631    -0.841    -1.756
+6    -1.579    -0.291    -0.718
+6    -1.432    -0.604     0.624
+6    -2.274    -0.003     1.553
+6    -3.249     0.868     1.149
+6    -3.433     1.176    -0.181
+6    -2.579     0.588    -1.084
+6    -4.517     2.118    -0.619
+Cc1cc(c2n1[B-](F)(F)n1c([C+]2C)c(cc1C)C)C
+6     2.899    -2.336     0.183
+6     2.532    -0.887     0.124
+6     3.368     0.219     0.154
+6     2.589     1.397     0.037
+6     1.231     0.935    -0.013
+7     1.232    -0.478     0.037
+5    -0.013    -1.352    -0.136
+9    -0.019    -2.353     0.863
+9    -0.024    -1.954    -1.373
+7    -1.243    -0.469     0.041
+6    -1.220     0.942    -0.001
+6     0.010     1.613    -0.059
+6     0.017     3.110    -0.175
+6    -2.562     1.406     0.065
+6    -3.338     0.276     0.163
+6    -2.538    -0.855     0.134
+6    -2.932    -2.298     0.138
+6    -3.073     2.815     0.045
+6     3.110     2.798     0.042
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
+6    -4.936     1.169     0.079
+6    -3.553     0.575     0.039
+6    -3.393    -0.794     0.026
+6    -2.108    -1.361    -0.001
+8    -2.034    -2.725     0.014
+6    -0.962    -0.539    -0.018
+6    -1.142     0.853    -0.024
+6    -2.412     1.405     0.013
+6     0.026     1.759    -0.054
+8    -0.098     2.978    -0.114
+6     1.414     1.152    -0.004
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+6     0.379    -1.118    -0.032
+8     0.533    -2.383    -0.064
+6     2.880    -0.771     0.003
+8     3.125    -2.096     0.001
+6     3.951     0.097     0.053
+6     3.775     1.450     0.091
+6     2.501     2.000     0.061
+Cc1c(C)ccc2c1c1c(ccc(c1C)C)o[pH]o2
+6     0.821     2.368     1.243
+6     1.495     1.242     0.473
+6     2.872     1.250     0.317
+6     3.732     2.336     0.907
+6     3.472     0.221    -0.366
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+6     1.477    -0.895    -0.598
+6     0.789     0.181    -0.050
+6    -0.696     0.217     0.005
+6    -1.377    -0.720     0.747
+6    -2.707    -0.616     1.109
+6    -3.381     0.482     0.569
+6    -2.753     1.369    -0.316
+6    -1.427     1.259    -0.601
+6    -0.770     2.193    -1.575
+6    -3.622     2.454    -0.928
+8    -0.607    -1.840     1.156
+15    -0.327    -2.852    -0.103
+8     0.678    -1.977    -1.019
+C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CC[C@H]3[C@]1(CC2)C3
+6     2.944    -0.896    -1.453
+6     2.675    -0.687     0.046
+6     3.991    -0.325     0.782
+6     4.196     1.181     0.445
+6     2.829     1.734    -0.002
+6     1.848     0.600     0.312
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+6    -0.344    -0.580     0.150
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+6    -1.789    -1.115    -1.913
+6    -2.669    -1.562     0.426
+6    -3.138    -0.687     1.600
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+6    -2.433     0.736    -0.271
+6    -1.646     1.963    -0.632
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+6    -3.947     0.797    -0.297
+C[C@]12CCC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2
+6     2.962     1.000     1.490
+6     2.763     0.761    -0.008
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+6     4.382    -1.030    -0.385
+6     3.052    -1.631     0.084
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+6    -0.237     0.473    -0.290
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+6    -1.697     0.440     0.243
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+6    -2.244    -0.979     0.180
+6    -1.475    -2.042     0.017
+6     0.007    -2.026    -0.111
+C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
+6    -1.570     0.378     2.258
+6    -1.773     0.306     0.734
+6    -2.751     1.433     0.374
+6    -3.266     1.411    -1.054
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+6    -0.108    -2.086     0.016
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+6    -0.428     0.429    -0.025
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+6     2.878     0.998     1.363
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+6    -1.783     0.581     1.718
+6    -1.709     0.382     0.190
+6    -2.564     1.454    -0.503
+6    -4.067     1.306    -0.236
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+6    -1.425    -2.157     0.316
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+6    -0.238     0.469    -0.319
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+6     2.907     0.938     1.537
+C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)[C@@]1(C)CCCCC1=CC2
+6    -2.876    -1.008     1.556
+6    -2.742    -0.745     0.038
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+6    -4.325     0.882    -0.495
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+6    -0.457    -1.802    -0.173
+6    -1.916    -1.839    -0.642
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+6    -0.244    -2.072    -0.168
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+8     1.842    -1.289     1.479
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+8     1.950    -1.490    -1.131
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+7     2.672    -0.926    -0.731
+6     3.751    -0.245     0.070
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+8     4.993     0.414     0.356
+6     3.760     0.445     0.261
+6     2.941     0.614     1.452
+6     1.592     0.514     1.379
+6     0.868     0.236     0.081
+6     1.657     0.717    -1.148
+6     3.101     0.212    -1.065
+6     1.025     0.282    -2.466
+8    -0.411     0.932     0.100
+6    -1.387    -0.013     0.105
+6    -0.917    -1.323     0.093
+6     0.519    -1.274     0.050
+8     1.358    -2.166     0.013
+6    -1.827    -2.398     0.093
+6    -3.186    -2.121     0.113
+6    -3.624    -0.790     0.105
+6    -2.732     0.295     0.098
+17    -3.287     1.930     0.076
+O1CCOCCOCCOCCOCCOCC1
+8     1.001     1.748     0.178
+6    -0.165     2.219    -0.507
+6    -1.323     1.697     0.273
+8    -2.508     2.225    -0.296
+6    -3.716     1.701     0.197
+6    -4.072     0.370    -0.323
+8    -3.295    -0.625     0.319
+6    -3.100    -1.796    -0.467
+6    -2.033    -2.603     0.178
+8    -0.796    -1.926     0.043
+6     0.248    -2.610     0.682
+6     1.507    -1.818     0.651
+8     2.044    -1.763    -0.669
+6     3.453    -1.521    -0.734
+6     3.805    -0.072    -0.656
+8     3.456     0.450     0.603
+6     3.322     1.876     0.652
+6     2.203     2.412    -0.185
+N=C1C(=N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
+7    -0.128     2.767     1.482
+6    -0.047     1.769     0.706
+6    -0.039     1.737    -0.807
+7    -0.075     2.801    -1.485
+6     0.012     0.293    -1.317
+6    -1.198    -0.383    -0.699
+6    -1.205    -0.337     0.696
+6     0.006     0.360     1.281
+6     1.247    -0.290     0.698
+6     1.252    -0.318    -0.696
+6     2.314    -0.876    -1.375
+6     3.363    -1.409    -0.654
+6     3.355    -1.387     0.722
+6     2.299    -0.824     1.410
+6    -2.275    -0.871     1.396
+6    -3.312    -1.463     0.701
+6    -3.294    -1.518    -0.674
+6    -2.240    -0.975    -1.384
+N1CCOCCOCCOCCOCCOCC1
+7    -2.688    -0.498    -0.964
+6    -3.514     0.742    -0.890
+6    -3.074     1.702     0.177
+8    -1.721     2.102    -0.103
+6    -1.264     3.105     0.825
+6     0.131     3.514     0.425
+8     0.995     2.368     0.503
+6     2.308     2.698     0.015
+6     3.152     1.465     0.073
+8     2.638     0.508    -0.855
+6     3.403    -0.710    -0.908
+6     3.026    -1.682     0.192
+8     1.695    -2.127    -0.115
+6     1.222    -3.116     0.838
+6    -0.137    -3.535     0.394
+8    -1.011    -2.401     0.443
+6    -2.380    -2.735     0.107
+6    -3.197    -1.466     0.043
+N#Cc1c(C#N)ccc2c1[n-]c1[n+]2cccc1C
+7     2.678     2.801     0.033
+6     2.228     1.748     0.025
+6     1.669     0.429     0.013
+6     2.476    -0.710    -0.036
+6     3.914    -0.548    -0.033
+7     5.045    -0.417    -0.016
+6     1.943    -2.009    -0.065
+6     0.549    -2.212     0.009
+6    -0.237    -1.066     0.037
+6     0.282     0.240     0.030
+7    -0.694     1.199     0.027
+6    -1.834     0.495     0.021
+7    -1.622    -0.881     0.042
+6    -2.672    -1.780     0.035
+6    -3.927    -1.299     0.001
+6    -4.169     0.084    -0.034
+6    -3.161     0.999    -0.025
+6    -3.367     2.477    -0.081
+N#CC1=C(N)Oc2c(C1)c(=O)oc1c2cccc1
+7    -5.154     0.187     0.238
+6    -4.024     0.087     0.115
+6    -2.616    -0.008    -0.020
+6    -2.056    -1.244    -0.055
+7    -2.671    -2.423    -0.055
+8    -0.698    -1.421    -0.109
+6     0.106    -0.321    -0.054
+6    -0.359     0.938    -0.086
+6    -1.827     1.267    -0.250
+6     0.573     2.049    -0.015
+8     0.262     3.211    -0.009
+8     1.920     1.757     0.048
+6     2.383     0.467     0.039
+6     1.513    -0.618     0.005
+6     2.037    -1.914     0.009
+6     3.406    -2.100     0.045
+6     4.256    -0.999     0.080
+6     3.758     0.279     0.068
+N#CC(=C1c2ccccc2-c2c1cccc2)C#N
+7     3.229     2.437    -0.153
+6     2.644     1.455    -0.076
+6     1.966     0.176    -0.002
+6     0.610     0.062     0.052
+6    -0.179    -1.214     0.035
+6     0.224    -2.544     0.154
+6    -0.744    -3.564     0.127
+6    -2.084    -3.203    -0.040
+6    -2.499    -1.881    -0.148
+6    -1.552    -0.880    -0.093
+6    -1.676     0.589    -0.100
+6    -0.406     1.162     0.029
+6    -0.260     2.542     0.196
+6    -1.396     3.372     0.196
+6    -2.654     2.774    -0.001
+6    -2.809     1.388    -0.144
+6     2.854    -0.953    -0.004
+7     3.597    -1.820    -0.002
+Ic1c[n+]2c3ccccc3[nH]c2c2c1cccc2
+53    -2.678    -1.072     0.015
+6    -0.774    -0.144    -0.062
+6     0.327    -0.907     0.004
+7     1.575    -0.273     0.049
+6     2.874    -0.846     0.027
+6     3.344    -2.155     0.016
+6     4.704    -2.320    -0.038
+6     5.586    -1.245    -0.072
+6     5.136     0.057    -0.054
+6     3.756     0.224     0.012
+7     3.014     1.404     0.038
+6     1.700     1.081     0.049
+6     0.539     1.940     0.039
+6    -0.714     1.297    -0.082
+6    -1.859     2.114    -0.200
+6    -1.753     3.475    -0.144
+6    -0.539     4.098     0.098
+6     0.617     3.342     0.149
+Fc1cc(F)c(c(c1F)[I-2][H][n+]1ccccc1)F
+9     4.109     2.433     0.083
+6     3.512     1.241     0.131
+6     4.273     0.081     0.334
+6     3.581    -1.119     0.207
+9     4.246    -2.282     0.093
+6     2.227    -1.173     0.020
+6     1.484    -0.016    -0.169
+6     2.187     1.180    -0.217
+9     1.500     2.336    -0.276
+53    -0.585    -0.059    -0.041
+1    -2.178     0.342     0.111
+7    -3.392     0.183     0.097
+6    -3.924    -1.025    -0.096
+6    -5.295    -1.222    -0.090
+6    -6.137    -0.131     0.061
+6    -5.573     1.121     0.233
+6    -4.195     1.237     0.268
+9     1.640    -2.358    -0.138
+Fc1c(F)cc(c(c1C#Cc1ccccc1)F)F
+9     0.884    -2.301     0.050
+6     1.611    -1.165     0.022
+6     2.975    -1.242     0.068
+9     3.558    -2.458     0.141
+6     3.793    -0.108     0.030
+6     3.125     1.110    -0.034
+6     1.749     1.195    -0.063
+6     0.941     0.057    -0.043
+6    -0.482     0.114    -0.067
+6    -1.676     0.076    -0.073
+6    -3.111     0.027    -0.045
+6    -3.822     1.171     0.310
+6    -5.199     1.140     0.371
+6    -5.867     0.038     0.075
+6    -5.200    -1.131    -0.283
+6    -3.781    -1.131    -0.345
+9     1.170     2.409    -0.091
+9     3.837     2.255    -0.051
+F[B-]1(F)n2cccc2[CH+]c2n1c1ccccc1c2
+9     0.535     2.028    -0.788
+5     0.746     1.022     0.135
+9     0.729     1.546     1.435
+7     2.136     0.327    -0.096
+6     3.340     0.892    -0.312
+6     4.332    -0.132    -0.342
+6     3.717    -1.319    -0.123
+6     2.314    -1.063    -0.001
+6     1.247    -1.937     0.117
+6    -0.091    -1.435     0.115
+7    -0.312    -0.066     0.016
+6    -1.674     0.116    -0.039
+6    -2.409     1.313    -0.148
+6    -3.783     1.200    -0.206
+6    -4.436    -0.044    -0.166
+6    -3.734    -1.211    -0.064
+6    -2.321    -1.139     0.011
+6    -1.301    -2.116     0.108
+F[B-]1(F)n2cc(c(c2[CH-]c2n1cc(c2C)C)C)C
+9     0.008    -2.420     0.991
+5    -0.003    -1.478     0.005
+9     0.007    -2.027    -1.291
+7    -1.264    -0.593     0.099
+6    -2.567    -0.995     0.087
+6    -3.398     0.160     0.043
+6    -2.556     1.275     0.014
+6    -1.221     0.790     0.050
+6    -0.006     1.459     0.030
+6     1.218     0.791     0.056
+7     1.265    -0.592     0.092
+6     2.556    -0.994     0.094
+6     3.394     0.168     0.053
+6     2.553     1.280     0.033
+6     2.978     2.706    -0.019
+6     4.890     0.199    -0.091
+6    -2.968     2.707    -0.055
+6    -4.897     0.201    -0.049
+F[B-]1(F)n2c(Cl)c(cc2[CH+]c2n1c(Cl)c(c2)Cl)Cl
+9    -0.002     1.423     1.371
+5    -0.011     0.773     0.156
+9    -0.040     1.674    -0.889
+7    -1.242    -0.180     0.074
+6    -2.525     0.193     0.003
+17    -3.028     1.795    -0.082
+6    -3.354    -0.937    -0.017
+6    -2.543    -2.052     0.043
+6    -1.214    -1.577     0.103
+6    -0.001    -2.264     0.135
+6     1.215    -1.552     0.079
+7     1.230    -0.157     0.025
+6     2.523     0.223    -0.029
+17     3.024     1.827    -0.074
+6     3.357    -0.899    -0.032
+6     2.550    -2.014     0.055
+17     5.079    -0.863    -0.149
+17    -5.047    -0.836    -0.155
+F[B-]1(F)n2c(Br)c(cc2[CH+]c2n1c(Br)c(c2)Br)Br
+9     0.128    -1.325    -1.120
+5     0.000    -0.548    -0.000
+9    -0.128    -1.325     1.120
+7    -1.230     0.399    -0.131
+6    -2.524     0.018    -0.103
+35    -3.059    -1.750    -0.269
+6    -3.350     1.130     0.016
+6    -2.546     2.240     0.061
+6    -1.215     1.785    -0.039
+6    -0.000     2.495    -0.000
+6     1.215     1.785     0.039
+7     1.231     0.399     0.131
+6     2.524     0.018     0.103
+35     3.059    -1.750     0.269
+6     3.350     1.130    -0.016
+6     2.546     2.240    -0.061
+35     5.212     1.067    -0.159
+35    -5.212     1.067     0.159
+FC1(F)c2ccc3c(c2C(C1(F)F)(F)F)ccs3
+9     2.195     1.453    -1.354
+6     1.754     1.064    -0.124
+9     2.452     1.927     0.755
+6     0.267     1.150     0.014
+6    -0.586     2.304     0.070
+6    -1.985     2.138     0.101
+6    -2.479     0.786     0.084
+6    -1.643    -0.382     0.026
+6    -0.252    -0.171     0.014
+6     0.895    -1.175    -0.100
+6     2.179    -0.396     0.182
+9     3.235    -0.835    -0.530
+9     2.486    -0.537     1.504
+9     0.953    -1.758    -1.320
+9     0.715    -2.223     0.800
+6    -2.363    -1.619    -0.037
+6    -3.735    -1.390    -0.065
+16    -4.155     0.304     0.024
+Cn1c2nc3ccccc3cc2c(=O)n(c1=O)C
+6     1.331     2.802     0.212
+7     1.389     1.344     0.108
+6     0.212     0.619     0.032
+7    -0.907     1.308     0.060
+6    -2.071     0.621     0.009
+6    -3.268     1.372     0.097
+6    -4.475     0.761     0.073
+6    -4.557    -0.647    -0.027
+6    -3.427    -1.412    -0.140
+6    -2.148    -0.790    -0.155
+6    -0.912    -1.478    -0.287
+6     0.272    -0.790    -0.088
+6     1.588    -1.442     0.107
+8     1.724    -2.590     0.448
+7     2.679    -0.615    -0.107
+6     2.632     0.774    -0.092
+8     3.629     1.444    -0.199
+6     4.007    -1.238    -0.142
+Cn1c2Oc3ccccc3Cc2c(=O)n(c1=O)C
+6    -1.302    -2.821    -0.131
+7    -1.380    -1.347    -0.071
+6    -0.252    -0.552    -0.165
+8     0.883    -1.279    -0.225
+6     2.102    -0.583    -0.081
+6     3.211    -1.379     0.113
+6     4.446    -0.768     0.277
+6     4.545     0.607     0.261
+6     3.413     1.384     0.075
+6     2.157     0.804    -0.114
+6     0.927     1.650    -0.358
+6    -0.311     0.796    -0.169
+6    -1.577     1.431    -0.029
+8    -1.726     2.659    -0.009
+7    -2.685     0.589     0.137
+6    -2.632    -0.787     0.077
+8    -3.644    -1.471     0.174
+6    -4.012     1.223     0.247
+Cl[SiH-2]12(Oc3[n+](O2)cccc3)Oc2[n+](O1)cccc2
+17     0.922     2.726    -0.331
+14    -0.036     0.937     0.630
+8     0.527    -0.028    -0.841
+6     1.676    -0.610    -0.657
+7     2.219    -0.408     0.563
+8     1.478     0.364     1.390
+6     3.413    -0.924     0.954
+6     4.111    -1.687     0.054
+6     3.582    -1.919    -1.217
+6     2.368    -1.384    -1.580
+8    -0.895    -0.579     1.193
+6    -2.056    -0.740     0.583
+7    -2.400     0.269    -0.246
+8    -1.518     1.286    -0.316
+6    -3.565     0.265    -0.949
+6    -4.428    -0.801    -0.789
+6    -4.086    -1.848     0.078
+6    -2.898    -1.817     0.758
+Cc1nc2cc[n-][n+]2c2-c3c(CCc12)cccc3
+6    -2.481     3.020    -0.404
+6    -1.966     1.622    -0.186
+7    -2.878     0.668    -0.141
+6    -2.435    -0.600     0.014
+6    -3.102    -1.802     0.129
+6    -2.101    -2.769     0.267
+7    -0.862    -2.238     0.243
+7    -1.078    -0.906     0.084
+6    -0.111     0.078     0.017
+6     1.329    -0.238    -0.019
+6     2.225     0.797     0.325
+6     1.664     2.126     0.743
+6     0.450     2.491    -0.099
+6    -0.573     1.372    -0.075
+6     3.587     0.568     0.253
+6     4.079    -0.649    -0.182
+6     3.209    -1.662    -0.545
+6     1.844    -1.467    -0.456
+Cc1n[nH]c2c1cc1CCc3c(-c1n2)cccc3
+6    -4.857    -1.135     0.045
+6    -3.739    -0.149     0.018
+7    -3.983     1.148    -0.078
+7    -2.759     1.791    -0.123
+6    -1.740     0.870    -0.067
+6    -2.334    -0.396     0.043
+6    -1.482    -1.495     0.158
+6    -0.115    -1.274     0.133
+6     0.885    -2.385     0.332
+6     2.186    -2.146    -0.420
+6     2.720    -0.758    -0.177
+6     1.824     0.308    -0.012
+6     0.364     0.058    -0.004
+7    -0.429     1.136    -0.090
+6     2.316     1.608     0.162
+6     3.681     1.846     0.213
+6     4.569     0.788     0.063
+6     4.086    -0.492    -0.147
+Cc1n[nH]c2c1cc1-c3ccccc3CCc1n2
+6     3.788     2.505     0.409
+6     3.335     1.098     0.159
+7     4.246     0.148     0.070
+7     3.575    -1.049    -0.109
+6     2.220    -0.824    -0.129
+6     2.019     0.546     0.019
+6     0.695     1.035     0.025
+6    -0.332     0.097    -0.096
+6    -1.791     0.427    -0.087
+6    -2.315     1.659    -0.496
+6    -3.674     1.936    -0.401
+6    -4.545     0.980     0.090
+6    -4.057    -0.267     0.446
+6    -2.702    -0.562     0.349
+6    -2.183    -1.950     0.634
+6    -1.078    -2.295    -0.348
+6     0.021    -1.280    -0.231
+7     1.266    -1.762    -0.256
+Cc1ccc2c3c1-c1cnncc1-c3c(cc2)C
+6     0.179    -3.762    -0.060
+6     0.827    -2.411    -0.004
+6     2.248    -2.389    -0.072
+6     3.001    -1.239    -0.070
+6     2.346     0.012    -0.036
+6     0.948     0.001     0.005
+6     0.166    -1.185     0.073
+6    -1.241    -0.713     0.119
+6    -2.511    -1.313     0.337
+7    -3.650    -0.641     0.191
+7    -3.640     0.626    -0.268
+6    -2.487     1.286    -0.389
+6    -1.241     0.691    -0.067
+6     0.150     1.179    -0.038
+6     0.793     2.417     0.052
+6     2.215     2.414     0.034
+6     2.980     1.275    -0.024
+6     0.129     3.754     0.233
+Cc1ccc2c(c1)cc1c(n2)[nH]c2c1cccc2
+6     5.407     1.475    -0.038
+6     4.131     0.669    -0.002
+6     4.173    -0.744    -0.047
+6     3.039    -1.500    -0.035
+6     1.752    -0.887    -0.003
+6     1.695     0.539     0.032
+6     2.909     1.276     0.047
+6     0.425     1.179     0.037
+6    -0.693     0.370     0.022
+6    -0.501    -1.054     0.020
+7     0.649    -1.697     0.007
+7    -1.729    -1.659     0.027
+6    -2.718    -0.693     0.013
+6    -2.127     0.592     0.016
+6    -2.943     1.720    -0.010
+6    -4.316     1.554    -0.037
+6    -4.878     0.281    -0.043
+6    -4.096    -0.863    -0.015
+Cc1ccc2c(c1)CN1CN2Cc2c1cccc2
+6     4.556    -1.706    -0.631
+6     3.362    -0.816    -0.430
+6     3.193     0.336    -1.200
+6     2.118     1.181    -0.981
+6     1.182     0.889     0.015
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+6     4.756     0.629     0.288
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+7    -1.023     1.210    -0.368
+6    -1.461    -0.117    -0.089
+6    -1.349     1.778    -1.688
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+14     0.174    -2.497    -0.425
+14    -1.728    -1.430     0.481
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+6     2.006     1.230    -2.158
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+6    -0.220     2.417     2.171
+6    -0.354     3.762    -0.570
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+14     0.414     1.222     0.095
+16    -1.729     1.950     0.360
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+6    -3.831     0.169     0.076
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+7     3.790    -0.122    -0.192
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+6    -3.228    -0.364     1.693
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+7    -2.854    -0.647     0.233
+6    -3.670     0.437    -0.384
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+6     0.018     1.240    -1.840
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+7     4.045     2.217    -0.058
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+6     0.039     1.107    -0.069
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+6    -0.990     3.153     0.026
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+6    -1.353    -0.664    -0.007
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+6    -0.018    -2.512    -0.097
+6    -1.285    -3.141    -0.079
+16    -2.521    -1.891     0.000
+6     3.026    -1.309     0.067
+7     3.588    -2.282     0.169
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+6    -0.717    -0.555     0.001
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+8    -1.934     2.753    -0.030
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+7     4.026     0.965    -0.171
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+6    -2.158     1.163    -0.051
+6    -1.045     2.010    -0.008
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+6    -0.729    -2.271     0.027
+8    -1.746    -2.999    -0.049
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+9    -2.720    -1.958    -0.030
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+9     2.330    -1.761     0.074
+9     4.096     0.255     0.051
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+5    -2.774     0.146    -0.034
+9    -3.736     0.062     0.958
+7    -1.973     1.490     0.146
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+8    -1.856    -0.971     0.107
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+6     2.271    -0.835    -0.012
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+6     2.308     1.589     0.026
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+6     4.372     0.347    -0.068
+6     3.678    -0.824    -0.064
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+5     1.546     0.930    -0.032
+9     1.487     1.501    -1.298
+8     2.853     0.328     0.182
+6     3.105    -0.976     0.178
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+6     0.741    -1.469     0.022
+7     0.401    -0.170     0.035
+6    -0.954     0.175     0.019
+6    -1.382     1.518     0.041
+6    -2.725     1.804     0.068
+6    -3.685     0.781     0.065
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+6    -1.919    -0.855    -0.022
+7    -1.568    -2.190    -0.075
+6    -0.301    -2.461    -0.050
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+9     1.394    -1.702    -1.139
+5     1.483    -0.945     0.023
+9     1.224    -1.749     1.124
+8     2.820    -0.402     0.137
+6     3.131     0.886     0.046
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+6     0.788     1.500    -0.061
+7     0.390     0.209    -0.031
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+6    -1.415    -1.444    -0.097
+6    -2.761    -1.722    -0.081
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+6    -3.306     0.603     0.080
+6    -1.937     0.928     0.045
+6    -1.490     2.271     0.040
+6    -0.172     2.554    -0.042
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+6    -3.344    -0.411    -0.093
+6    -2.564     0.779    -0.034
+7    -1.261     0.401     0.113
+6    -1.211    -0.990     0.176
+6    -2.524    -1.491     0.045
+6    -0.006    -1.679     0.248
+6     1.211    -0.997     0.161
+7     1.252     0.388     0.014
+5     0.005     1.301     0.057
+9    -0.031     2.130    -1.047
+9     0.056     2.091     1.216
+6     2.560     0.762    -0.122
+6     3.339    -0.416    -0.071
+6     2.521    -1.495     0.118
+17     5.056    -0.479    -0.152
+Clc1ccc2c(c1)Nc1ccccc1CC2
+17    -4.296     0.958    -0.084
+6    -2.786     0.092    -0.124
+6    -2.719    -1.133    -0.747
+6    -1.515    -1.789    -0.703
+6    -0.379    -1.310    -0.065
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+6    -1.709     0.646     0.438
+7     0.652     0.581     1.176
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+6     3.593     1.877    -0.690
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+6     2.612    -0.549     0.300
+6     2.025    -1.824     0.787
+6     0.824    -2.227    -0.062
+Clc1ccc2c(c1)N=Cc1c(O2)nccc1
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+6     1.006     1.583    -0.763
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+7    -0.171    -1.955    -0.736
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+6    -2.261    -0.873    -0.007
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+8    -1.112     0.692    -1.398
+7    -2.694     1.496     0.045
+6    -3.593     1.269     1.006
+6    -3.858     0.024     1.526
+6    -3.183    -1.069     1.010
+Clc1ccc2c(c1)N=Cc1c(N2)cccc1
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+6     2.752     0.158    -0.168
+6     2.409     1.457     0.128
+6     1.127     1.703     0.572
+6     0.205     0.688     0.774
+6     0.581    -0.642     0.519
+6     1.860    -0.874     0.018
+7    -0.169    -1.768     0.887
+6    -1.456    -1.831     0.773
+6    -2.314    -0.802     0.124
+6    -2.142     0.551     0.410
+7    -1.092     0.958     1.272
+6    -2.999     1.485    -0.168
+6    -3.980     1.081    -1.039
+6    -4.113    -0.243    -1.382
+6    -3.282    -1.184    -0.806
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+6    -2.763     0.146    -0.145
+6    -2.353     1.439     0.121
+6    -1.072     1.651     0.587
+6    -0.227     0.573     0.810
+6    -0.644    -0.736     0.566
+6    -1.929    -0.938     0.060
+6     0.279    -1.876     0.824
+7     1.533    -1.911     0.538
+6     2.236    -0.824    -0.003
+6     2.038     0.507     0.366
+8     1.040     0.821     1.309
+6     2.840     1.530    -0.104
+6     3.887     1.237    -0.964
+6     4.109    -0.073    -1.348
+6     3.300    -1.094    -0.872
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+6     3.544     1.104     0.002
+7     4.140    -0.092    -0.093
+6     3.394    -1.204    -0.050
+6     4.148    -2.498    -0.136
+6     1.997    -1.164     0.046
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+6    -1.276     0.194     0.133
+6    -2.708     0.101     0.078
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+6    -4.865     1.106    -0.188
+6    -5.467    -0.153    -0.135
+6    -4.676    -1.278     0.037
+6    -3.287    -1.157     0.133
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+6    -3.388    -0.522     0.027
+6    -2.580     0.650     0.130
+7    -1.253     0.293     0.112
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+6    -0.012    -1.751    -0.032
+6     1.202    -1.110    -0.060
+7     1.261     0.293    -0.128
+5     0.003     1.196    -0.008
+9     0.161     1.986     1.108
+9    -0.150     1.996    -1.132
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+6     4.885    -0.584     0.094
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+6     2.549     0.950     0.024
+7     1.247     0.543    -0.022
+5     0.000     1.466     0.016
+9    -0.024     2.177     1.217
+9     0.033     2.385    -1.042
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+6    -3.358     0.775     0.018
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+6    -1.214     1.435     0.018
+7    -1.238     0.040     0.094
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+9     0.043    -1.803     0.984
+9    -0.061    -1.560    -1.261
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+6     0.002     2.134    -0.040
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+6     3.241     0.899     0.009
+6     2.032     1.550     0.006
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+8    -0.091    -1.417    -0.013
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+6    -0.481     1.447    -0.008
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+6    -2.416    -1.811    -0.023
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+6     2.332     1.537     0.038
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+6    -4.984    -1.195     0.066
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+6    -3.578    -1.159     0.108
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+15    -0.001     1.688    -0.150
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+6     5.146     0.832     0.180
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+6     2.319    -1.435    -0.024
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+5    -0.420     1.142    -0.029
+9    -0.507     1.881    -1.207
+9    -0.474     2.043     1.050
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+6    -2.946     0.385     0.020
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+6    -1.400    -0.008    -0.002
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+6    -3.449     1.092     0.007
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+7    -4.132     2.266    -0.027
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+6    -0.030    -2.533    -2.048
+14    -0.015    -2.292    -0.160
+14    -1.915    -1.069     0.470
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+6    -3.483    -1.914    -0.173
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+6    -2.035     0.929    -2.337
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+14     1.898    -1.084     0.462
+6     3.442    -1.976    -0.174
+6     2.035    -0.929     2.337
+6     3.483     1.914     0.173
+6     2.028     0.936    -2.351
+6     0.030     2.533     2.048
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+7    -0.374    -1.589     0.170
+6    -0.086    -1.976     1.582
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+6     2.590     1.298     0.022
+6     1.496     2.131     0.018
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+6    -1.288    -0.351     0.010
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+6    -2.194     1.925    -0.017
+6    -0.955     2.460    -0.014
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+6     3.415    -0.929     0.016
+6     2.477    -1.945    -0.000
+6     1.127    -1.583    -0.020
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+6    -0.722    -0.235    -0.045
+6    -1.675     0.786    -0.046
+6    -3.004     0.408     0.005
+17    -4.232     1.656     0.009
+6    -3.412    -0.930     0.037
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+7    -0.002    -2.393     0.013
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+6    -1.865    -1.399    -0.079
+6    -0.473    -1.452    -0.074
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+6    -1.808     1.014     0.049
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+6     2.524    -0.650    -1.225
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+6     3.192    -1.818     0.713
+6     2.470    -0.607     1.268
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+6     1.688     1.670     0.087
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+6    -1.172    -0.693     0.028
+6    -0.002    -1.621     0.038
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+6    -2.509    -1.015     0.033
+6    -3.416     0.010    -0.026
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+17    -5.113    -0.387    -0.007
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+7    -0.642     1.478    -0.950
+15    -1.388     0.237    -0.283
+7    -0.420    -0.909     0.329
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+6    -3.419    -0.188     1.356
+7    -2.387     0.777     0.914
+6    -1.700     1.400     2.051
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+15    -1.683    -0.055     0.188
+7    -0.941     1.335     0.097
+15     0.623     1.344    -0.221
+15     0.691    -1.288    -0.289
+7    -0.881    -1.399    -0.041
+7     1.216     0.060    -0.959
+17     1.266    -2.786    -1.470
+8     1.381    -1.561     1.098
+6     2.811    -1.277     1.291
+6     3.080     0.018     2.065
+6     2.816     1.291     1.241
+8     1.383     1.617     1.123
+17     0.984     2.938    -1.360
+17    -3.267    -0.038    -1.049
+Cc1nnc2n1-c1ccccc1C=NC2
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+7    -2.920     0.785     0.123
+7    -2.774    -0.486    -0.334
+6    -1.453    -0.742    -0.450
+7    -0.750     0.345    -0.078
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+6     2.605     1.693    -0.562
+6     3.408     0.626    -0.137
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+7    -0.125    -2.530     0.314
+6    -0.870    -1.983    -0.871
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+8     2.662    -1.720    -0.148
+7     1.969     0.423     0.002
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+6    -3.697    -0.001     0.725
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+16    -0.348     1.838    -0.525
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+6    -1.826     0.724    -0.041
+6    -1.338     2.090    -0.025
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+6    -3.391    -0.458    -0.021
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+6    -1.114    -1.146    -0.014
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+6    -1.699     1.212     0.001
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+7     0.005    -1.947     0.002
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+6     3.025     0.057     0.566
+6     2.307     1.198     0.548
+6     1.055     1.091    -0.157
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+7    -0.298    -0.668    -1.255
+6    -1.479    -0.542    -0.476
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+7    -1.184     1.896    -0.503
+6     0.119     2.160    -0.460
+6    -3.001     0.889     0.712
+6    -3.780    -0.215     1.026
+6    -3.417    -1.466     0.598
+6    -2.252    -1.645    -0.131
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+6    -1.056     1.033     0.189
+6    -0.868    -0.265     0.569
+16    -2.246    -1.242     0.181
+7     0.283    -0.818     1.127
+6     1.490    -0.560     0.418
+6     1.861     0.747     0.078
+7     1.219     1.938     0.491
+6    -0.067     2.086     0.473
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+6     3.868    -0.159    -0.955
+6     3.508    -1.429    -0.574
+6     2.318    -1.623     0.092
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+6     2.858     0.860     0.025
+6     1.679     1.575    -0.035
+6     0.414     0.971    -0.060
+6    -0.801     1.790    -0.096
+6    -1.991     1.157    -0.018
+8    -3.181     1.837     0.044
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+8    -3.335    -0.735     0.054
+6    -0.979    -1.098    -0.008
+6    -1.190    -2.496     0.008
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+8     1.479    -2.524    -0.028
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+6    -2.203     1.295    -0.009
+6    -2.808     0.039    -0.010
+6    -2.064    -1.122     0.008
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+7    -0.877     1.445     0.015
+7     1.233     0.481     0.014
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+6    -0.002     1.190    -0.023
+6    -1.210     0.466    -0.032
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+6     2.467    -1.616    -0.002
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+7    -0.002     1.174     0.045
+6    -1.198     0.510     0.013
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+6    -1.222    -0.922     0.064
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+7     0.002    -1.319     0.043
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+6     2.442    -1.415    -0.066
+6     3.656    -0.800    -0.082
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+6     1.338     0.735    -0.030
+16    -0.003     1.785     0.069
+6    -1.343     0.735    -0.011
+6    -1.230    -0.676    -0.028
+6    -2.416    -1.406    -0.123
+6    -3.657    -0.802    -0.097
+6    -3.750     0.597     0.033
+6    -2.574     1.331    -0.012
+C[N+]1=c2ccccc2=[BH-]c2c1cccc2
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+7    -0.000     1.132     0.005
+6    -1.227     0.473     0.023
+6    -2.439     1.192     0.059
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+6    -3.721    -0.847    -0.008
+6    -2.554    -1.561    -0.040
+6    -1.297    -0.943    -0.018
+5    -0.008    -1.762    -0.056
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+6     3.725    -0.842     0.062
+6     2.562    -1.569     0.044
+C[C@H]1CCc2c(O1)c(C)c(c(c2C)O)C
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+6     2.972     0.360    -0.062
+6     2.797    -0.967    -0.784
+6     1.609    -1.732    -0.250
+6     0.397    -0.837    -0.107
+6     0.556     0.538    -0.134
+8     1.785     1.159    -0.247
+6    -0.528     1.411    -0.097
+6    -0.285     2.900    -0.136
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+6    -1.958    -0.504     0.075
+6    -0.884    -1.363     0.022
+6    -1.093    -2.871     0.091
+8    -3.253    -0.980     0.199
+6    -3.037     1.753     0.029
+C[C@@]12C[C@]3(C)O[C@]([P@H]2=O)(C[C@](O1)(O3)C)C
+6    -1.223    -2.332     1.352
+6    -0.506    -1.134     0.768
+6     0.690    -0.686     1.591
+6     1.531     0.312     0.816
+6     2.780     0.724     1.537
+8     0.812     1.520     0.549
+6    -0.346     1.388    -0.299
+15    -1.672     0.300     0.454
+8    -2.710     0.007    -0.429
+6     0.059     0.632    -1.565
+6     0.808    -0.645    -1.226
+8    -0.033    -1.569    -0.534
+8     1.933    -0.296    -0.413
+6     1.335    -1.371    -2.431
+6    -0.818     2.789    -0.614
+C[C@@]1(O)CC[C@@H]2[C@](C1)(C)CCCC2(C)C
+6    -2.918    -0.032    -1.368
+6    -2.411    -0.085     0.075
+8    -3.604     0.028     0.895
+6    -1.777    -1.451     0.355
+6    -0.382    -1.598    -0.239
+6     0.549    -0.494     0.285
+6     0.011     0.918    -0.103
+6    -1.427     1.030     0.500
+6     0.006     1.206    -1.617
+6     0.897     1.968     0.598
+6     2.389     1.789     0.306
+6     2.863     0.391     0.692
+6     2.062    -0.749     0.037
+6     2.458    -0.874    -1.438
+6     2.480    -2.057     0.726
+C[C@@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCCN3
+6     2.972     2.262     0.299
+6     1.925     1.152     0.183
+6     1.684     0.862    -1.297
+6     0.558    -0.114    -1.579
+6     0.901    -1.537    -1.123
+6     0.882    -1.729     0.358
+8     1.641    -2.501     0.920
+6    -0.162    -0.967     1.136
+6    -0.539     0.431     0.611
+6     0.604     1.454     0.912
+6    -0.717     0.390    -0.921
+6    -1.975    -0.383    -1.340
+6    -3.215     0.185    -0.663
+6    -3.007     0.205     0.833
+7    -1.799     0.962     1.172
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+6     0.001     2.698    -0.744
+7    -0.011     1.261    -0.502
+6     1.211     0.665    -0.119
+6     2.329     1.414     0.239
+6     3.525     0.811     0.581
+6     3.632    -0.561     0.593
+6     2.528    -1.334     0.266
+6     1.340    -0.733    -0.094
+16    -0.002    -1.744    -0.612
+6    -1.320    -0.733    -0.043
+6    -1.223     0.671    -0.124
+6    -2.360     1.416     0.170
+6    -3.540     0.793     0.529
+6    -3.613    -0.580     0.623
+6    -2.493    -1.342     0.343
+CN1c2ccccc2Cc2c1cccc2
+6     0.000    -2.625     0.496
+7    -0.003    -1.170     0.426
+6     1.203    -0.493     0.140
+6     2.341    -1.186    -0.294
+6     3.521    -0.504    -0.559
+6     3.579     0.874    -0.417
+6     2.442     1.565    -0.016
+6     1.246     0.905     0.267
+6    -0.003     1.645     0.774
+6    -1.238     0.911     0.242
+6    -1.201    -0.496     0.144
+6    -2.360    -1.189    -0.236
+6    -3.530    -0.500    -0.525
+6    -3.571     0.884    -0.450
+6    -2.424     1.574    -0.062
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+6    -2.441    -2.389     0.206
+7    -1.710    -1.136     0.220
+6    -2.509     0.068    -0.080
+7    -1.631     1.253    -0.060
+6    -2.254     2.545    -0.304
+6    -0.260     1.233     0.034
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+6    -0.338    -1.218    -0.002
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+6     1.733    -2.448    -0.171
+6     2.476    -1.308    -0.094
+6     1.834    -0.059    -0.012
+6     2.558     1.153     0.071
+6     1.882     2.329     0.156
+6     0.482     2.397     0.134
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+7    -1.470     0.778    -0.837
+6    -2.805     1.037    -0.326
+6    -2.505     1.540     1.082
+6    -1.436     0.555     1.519
+6    -0.694     0.112     0.213
+6    -0.723    -1.438     0.157
+8    -1.741    -2.113     0.127
+7     0.545    -1.876     0.137
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+6     2.843    -0.869     0.034
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+7     1.457    -0.781     0.837
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+6     2.552    -1.519    -1.055
+6     1.440    -0.595    -1.518
+6     0.693    -0.130    -0.222
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+7    -0.527     1.876    -0.152
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+6    -0.791    -0.389    -0.132
+6    -1.493    -1.568    -0.013
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+6    -2.835     0.885    -0.050
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+7     0.279    -1.502    -0.275
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+8     2.487    -1.883     0.016
+6     1.510    -0.037     1.236
+6     1.509     1.195     0.352
+8     2.484     1.920     0.240
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+6    -0.850     0.695    -0.125
+6    -0.885    -0.707    -0.035
+6    -2.088    -1.338     0.278
+6    -3.252    -0.619     0.451
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+6     0.509     0.457     0.066
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+6    -3.532    -1.008    -0.048
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+6    -0.002    -1.507     0.007
+6    -0.014    -2.461     1.216
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+6     2.549    -0.809    -0.004
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+6    -1.629     1.853    -0.027
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+6    -0.226    -1.845    -1.540
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+6     2.538    -0.817    -0.009
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+6     1.704     1.849     0.099
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+6     2.464     0.441     0.305
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+6     1.049    -0.789    -1.065
+6     0.383     0.530    -0.631
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+7    -1.850     1.467    -0.472
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+6    -1.522    -0.778     0.340
+6    -0.547    -1.919     0.478
+6     0.244    -2.026    -0.805
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+6    -1.570    -0.885     0.036
+6    -1.008    -2.183     0.078
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+6    -1.665     1.982     0.060
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+9    -0.102    -2.383    -0.644
+9     0.038    -1.707     1.506
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+6     1.230     0.639    -0.031
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+6    -2.272    -1.559    -0.091
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+6    -2.703    -1.228    -0.371
+8    -1.533    -1.822     0.169
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+8    -2.278     0.824     0.813
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+8     2.014     0.299    -1.168
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+6    -0.311    -3.270     0.061
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+6    -2.986    -0.743     0.434
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+6    -3.209     1.221    -0.556
+6    -2.247     1.517     0.576
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+7    -2.219    -1.347     0.607
+6    -2.976    -1.319    -0.660
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+6     1.467     0.724     0.148
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+6     3.821     0.698    -0.424
+6     3.806    -0.713    -0.493
+6     2.650    -1.396    -0.184
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+6     1.790    -0.242     0.018
+6     0.897     0.799    -0.002
+7    -0.375     0.318     0.041
+6    -0.276    -1.067     0.134
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+7    -2.811     0.108    -0.153
+5    -1.666     1.146     0.054
+9    -1.839     1.771     1.276
+9    -1.657     2.072    -0.953
+6    -4.112     0.398    -0.283
+6    -4.872    -0.762    -0.212
+6    -4.003    -1.787    -0.009
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+6     1.894     0.177    -0.016
+6     1.285     1.446    -0.065
+6    -0.082     1.522    -0.077
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+6    -0.255    -0.915    -0.028
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+6    -2.992    -0.828    -0.028
+6    -2.309     0.384    -0.022
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+6    -4.536     0.740     0.026
+8    -4.353    -0.623     0.003
+6    -5.948     1.209     0.101
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+6     2.998     0.098     0.032
+6     3.412     1.430     0.058
+6     2.496     2.448     0.044
+6     1.128     2.103     0.005
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+6    -0.718     0.747    -0.004
+6    -1.684    -0.268    -0.002
+6    -3.003     0.091    -0.010
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+6    -2.476     2.456    -0.032
+6    -1.125     2.101    -0.019
+7     0.019     2.910    -0.037
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+6    -1.522    -0.512    -0.005
+6    -1.361    -1.885     0.008
+6    -0.098    -2.454    -0.024
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+6    -0.381     0.318     0.025
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+6     2.399     1.366    -1.196
+7     1.814     2.581    -0.654
+6     1.807     2.571     0.810
+6     2.582     1.289     1.196
+6     3.165    -0.813     0.002
+8     4.370    -0.787    -0.117
+7     2.357    -2.004     0.033
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+6    -1.933     0.301     0.015
+6    -1.471     1.593     0.041
+6    -0.119     1.835    -0.010
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+6     0.308    -0.535    -0.145
+6    -1.064    -0.752    -0.057
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+7     0.721    -2.867    -0.176
+6     2.616    -1.417    -0.731
+16     3.255    -0.068     0.151
+8     3.166    -0.380     1.520
+8     4.507     0.341    -0.385
+7     2.158     1.084    -0.236
+6     2.639     2.449    -0.401
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+35    -5.278    -0.236     0.054
+6    -3.374     0.111     0.015
+6    -2.994     1.438     0.023
+6    -1.648     1.726    -0.023
+6    -0.724     0.681    -0.091
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+6     0.001    -1.612    -0.130
+6    -1.157    -0.649    -0.108
+6    -2.525    -0.949    -0.069
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+6     2.997     1.443    -0.024
+6     1.646     1.727    -0.063
+35     5.268    -0.242     0.065
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+6     1.104    -0.853     0.014
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+6    -1.101    -1.033     0.055
+7    -0.782     0.332     0.068
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+8    -2.810    -2.671     0.111
+6    -4.840    -0.737    -0.105
+6    -5.423     0.630     0.192
+6    -4.371     1.616    -0.303
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+6    -1.250     0.365    -0.015
+6    -2.480    -0.330    -0.015
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+6    -3.659     1.763     0.007
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+6     3.671     0.327    -0.040
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+6     2.485     2.428     0.065
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+7     2.403    -1.314    -0.107
+6     1.194    -0.712    -0.010
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+7     2.396     1.399     0.042
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+7    -2.384     1.400    -0.061
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+7     2.389    -1.407     0.025
+6     1.196    -0.712    -0.047
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+6    -0.001     1.402     0.092
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+7    -2.389     1.407    -0.025
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+6    -2.665    -1.561    -0.002
+7    -1.378    -1.505     0.093
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+6    -2.841     0.823    -0.091
+6    -0.712     2.094     0.027
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+6     0.732    -0.265     0.089
+7     1.402    -1.462     0.029
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+6     3.439    -0.392    -0.076
+6     2.831     0.906    -0.055
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+6    -3.501    -0.707    -0.037
+7    -2.384    -1.387    -0.016
+6    -1.216    -0.659     0.019
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+6    -2.474     1.447     0.017
+6    -0.000     1.471     0.020
+6     1.205     0.780    -0.001
+6     1.215    -0.654     0.010
+6    -0.001    -1.363     0.016
+7     2.378    -1.387     0.008
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+6     3.625     0.702    -0.019
+6     2.479     1.446    -0.034
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+6    -2.698     1.492     0.019
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+6    -1.260     2.299     0.460
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+16    -0.581    -1.496     0.562
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+6     1.542     2.427     0.249
+7     2.124     1.129     0.620
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+8    -0.015    -1.097    -0.391
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+6     2.466     1.327     0.129
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+6    -3.658    -0.660    -0.240
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+6    -2.524     1.464     0.300
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+6     1.062     1.436    -0.040
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+6    -1.598    -1.445    -0.045
+6    -0.745    -0.354    -0.010
+6     0.744    -0.364     0.004
+6     1.248     0.952    -0.005
+5     0.017     1.929    -0.043
+6    -1.249     0.975     0.014
+6    -2.630     1.154     0.040
+6     2.621     1.154    -0.019
+6     3.482     0.058     0.009
+6     2.973    -1.228     0.025
+6     1.600    -1.457     0.017
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+6    -2.904    -1.552     0.009
+6    -1.530    -1.706    -0.014
+6    -0.733    -0.573    -0.020
+6     0.736    -0.573    -0.027
+7     1.269     0.678    -0.037
+14    -0.008     2.141     0.006
+7    -1.270     0.671     0.008
+6    -2.609     0.816     0.010
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+6     3.449    -0.280     0.030
+6     2.908    -1.550     0.024
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+6     1.587    -1.438    -0.083
+6     0.747    -0.346    -0.077
+6    -0.713    -0.363    -0.070
+7    -1.201     0.886    -0.092
+5    -0.011     2.035    -0.085
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+6     2.616     1.120     0.091
+6    -2.531     1.081     0.024
+6    -3.449     0.043     0.100
+6    -2.913    -1.248     0.076
+6    -1.562    -1.457    -0.010
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+6     1.781    -0.033    -0.073
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+6    -0.843    -0.085    -0.027
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+7    -4.296    -0.587     0.035
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+7    -2.956     1.154     0.007
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+6     2.081    -0.069    -0.029
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+6    -0.544    -0.196    -0.021
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+6    -2.709    -1.448     0.000
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+6    -4.369     0.170     0.017
+16    -2.960     1.124     0.004
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+6     1.809    -0.072    -0.102
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+6     3.931    -1.082     0.394
+6     0.376    -0.148    -0.187
+6    -0.819    -0.186    -0.199
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+6    -3.197    -1.061    -0.440
+7    -4.361    -0.488    -0.110
+7    -4.164     0.738     0.399
+7    -2.873     0.963     0.403
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+6     1.568     1.442    -0.036
+7     0.690     0.387     0.030
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+6    -0.001    -1.782    -0.056
+6    -1.144    -0.923    -0.020
+6    -0.705     0.410     0.030
+6    -1.599     1.475     0.054
+6    -2.915     1.184     0.013
+6    -3.395    -0.113    -0.013
+6    -2.539    -1.149    -0.037
+[NH2+]1CCc2c(C1)[nH]c1c2cccc1
+7    -3.281    -0.141     0.495
+6    -3.057     1.114    -0.290
+6    -1.650     1.642    -0.055
+6    -0.674     0.505    -0.097
+6    -1.060    -0.810    -0.122
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+6     1.725     1.520     0.040
+6     3.065     1.161     0.112
+6     3.458    -0.189     0.100
+6     2.514    -1.205     0.009
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+5     0.986     1.403     0.288
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+5     1.527    -0.016    -0.659
+5     0.044     0.873    -1.079
+5    -0.988     1.415     0.225
+1    -1.157     0.840     1.303
+5    -1.857    -0.001     0.964
+5    -1.461    -0.009    -0.721
+5     0.037    -0.899    -1.044
+5     1.011    -1.428     0.306
+5    -0.981    -1.410     0.285
+1    -1.042    -0.957     1.392
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+15    -0.834     2.667     0.130
+6    -0.711     0.898     0.012
+7    -1.857     0.231    -0.000
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+6     2.723    -0.468    -1.239
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+6     2.501    -0.901     1.210
+6     1.216    -0.126     1.234
+6    -2.680    -1.863    -1.074
+6    -2.005    -1.905     1.304
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+16    -1.628     1.599    -0.326
+6     0.099     1.285    -0.117
+6     0.860     2.446    -0.093
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+6     0.105    -1.294    -0.116
+16    -1.631    -1.566    -0.451
+6     0.845    -2.431    -0.024
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+6     2.885    -1.228     0.184
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+6    -2.085    -0.298     0.011
+6    -1.788    -1.658     0.029
+6    -0.486    -2.119     0.009
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+8    -1.353     1.940    -0.048
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+8     1.811    -1.668    -0.042
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+6    -2.714    -0.001     0.024
+6    -2.259     1.330    -0.011
+6    -0.925     1.600    -0.035
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+6     1.765    -1.637     0.006
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+8     1.962     1.936     0.002
+8     3.629    -0.174     0.073
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+6     2.523    -0.405    -0.005
+6     2.436     0.977     0.041
+6     1.211     1.583     0.045
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+8    -0.938    -1.358    -0.037
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+8    -3.086    -1.698     0.058
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+6    -1.319     1.414    -0.014
+6    -1.440     2.910    -0.023
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+6    -2.319    -0.218     0.017
+6    -1.449    -1.309     0.008
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+8     2.338     1.628     0.011
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+6    -0.501     1.322    -0.044
+6    -1.860     1.102    -0.003
+8    -0.046     2.596    -0.093
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+6     2.393     0.269     0.013
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+6     0.153     1.123     0.060
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+6     1.917    -1.038    -0.085
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+6    -2.112    -1.895    -0.040
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+6    -1.848     0.479    -0.002
+8    -2.303     1.655     0.000
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+6    -0.134    -1.642    -0.002
+6    -1.493    -1.386     0.015
+6    -1.984    -0.024     0.003
+8    -3.196     0.256    -0.013
+7    -1.057     0.994     0.002
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+6     1.239     1.817     0.010
+6    -1.578     2.363     0.006
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+6    -1.629     0.466    -0.650
+6    -1.291     1.689     0.209
+7    -0.051     1.420     0.965
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+7    -0.390    -1.353     0.442
+6    -1.592    -0.783     0.215
+8    -2.646    -1.252     0.646
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+6     3.312     0.487    -0.294
+6     2.248     1.246     0.163
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+6    -2.323     0.858     0.325
+6    -2.931    -0.535     0.319
+6    -1.992    -1.699     0.619
+7    -0.953    -1.850    -0.447
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+6     0.135     0.337    -0.290
+6    -1.150     1.047    -0.634
+6     1.300     1.081    -0.101
+6     2.499     0.434     0.094
+9     3.624     1.198     0.267
+6     2.618    -0.933     0.100
+6     1.459    -1.681    -0.075
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+6     0.850     0.615     0.166
+6     1.568     0.724    -1.191
+6     2.941     0.081    -0.923
+7     2.667    -0.939     0.087
+6     1.329    -0.747     0.673
+7     0.239    -1.667     0.232
+6    -0.931    -0.902     0.108
+6    -0.629     0.442     0.042
+6    -1.621     1.380    -0.151
+6    -2.939     0.937    -0.288
+6    -3.240    -0.401    -0.194
+6    -2.251    -1.340    -0.007
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+8     2.185    -1.284    -0.322
+6     0.801    -1.476    -0.008
+6    -0.138    -0.804    -1.039
+6    -0.112     0.790    -1.044
+6     0.849     1.438    -0.020
+6     0.327     0.783     1.264
+6     0.300    -0.788     1.275
+6    -1.246    -0.764     1.071
+6    -1.534    -1.112    -0.418
+6    -2.430     0.031    -0.886
+6    -1.493     1.143    -0.430
+6    -1.223     0.797     1.063
+8     2.242     1.256    -0.300
+O[C@@H]1OOC2([C@](C1)(C)O)CCCC2
+8     2.693    -0.571    -0.692
+6     2.026    -0.778     0.513
+8     0.892    -1.662     0.314
+8    -0.019    -1.033    -0.650
+6    -0.690     0.091    -0.026
+6     0.382     1.155     0.260
+6     1.489     0.524     1.104
+6    -0.161     2.400     0.950
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+6    -1.513    -0.375     1.175
+6    -2.732    -1.039     0.510
+6    -3.052    -0.110    -0.654
+6    -1.729     0.465    -1.093
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+6    -0.534     1.758    -0.097
+6     0.746     2.010    -0.504
+7     1.643     0.939    -0.827
+16     1.487    -0.397     0.082
+8     1.786    -0.051     1.443
+8     2.228    -1.450    -0.543
+6    -0.237    -0.720    -0.030
+6    -1.081     0.401    -0.020
+6    -2.463     0.190     0.009
+6    -2.964    -1.107    -0.008
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+6    -0.740    -2.013    -0.071
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+6     0.014     1.767    -0.296
+6    -1.238     1.088    -0.109
+8    -2.302     1.715    -0.072
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+8    -0.005    -2.319    -0.366
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+6    -2.388    -0.977    -0.882
+6    -1.775    -0.699     1.538
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+6     1.247     0.655    -0.013
+6     1.225    -0.768    -0.031
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+16    -2.778    -1.521     0.020
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+15     1.809    -0.387     0.308
+6     1.893     1.387     0.026
+6     0.769     2.108    -0.046
+6    -0.679     1.687    -0.028
+6    -0.942     0.187     0.029
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+6    -0.255    -2.143     0.192
+6    -1.563    -2.566     0.027
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+6    -2.264    -0.268    -0.127
+6    -1.283     2.263    -1.327
+6    -1.339     2.373     1.189
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+6    -1.595    -1.021    -0.001
+8    -0.990    -2.154     0.059
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+8     1.406    -1.983     0.016
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+6    -0.742     0.253    -0.024
+6    -1.502     1.425    -0.032
+6    -0.945     2.693     0.007
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+6    -1.769     0.620     0.043
+8    -1.493     1.883    -0.096
+1    -0.441     2.055    -0.245
+8     0.896     2.210    -0.284
+6     1.498     1.124     0.027
+8     2.690     1.064     0.346
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+6    -1.121    -1.740     0.001
+6    -0.257    -2.834    -0.034
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+6    -2.015    -0.037     0.216
+8    -1.526     1.018    -0.491
+6    -0.166     1.283    -0.029
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+7    -1.068    -0.466     1.136
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+6     1.691    -2.094     0.058
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+8    -2.215     0.954    -0.654
+6    -1.426     1.835     0.196
+6    -0.490     0.860     0.943
+6    -1.236    -0.476     0.920
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+6     1.019    -0.858     0.238
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+7    -0.627    -1.066    -0.832
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+6    -3.466    -0.182     0.034
+6    -2.527    -1.212     0.036
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+6     0.651     0.529     0.007
+6     1.670     1.615     0.158
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+6    -3.093     1.135     0.046
+6    -1.768     1.517     0.062
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+6     3.376    -0.333     0.110
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+6    -3.043     0.924     0.426
+6    -1.991     1.310    -0.556
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+6    -0.176     2.669     0.006
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+6    -1.252     1.006     0.001
+8    -2.133     1.827     0.012
+N#CC1=C(N)Oc2c(C1)cccc2
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+6     3.450    -0.383     0.152
+6     2.318    -1.170     0.143
+N#CC1=C(N)Oc2c(C1)c(C)[nH]n2
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+7    -2.946    -0.326     0.054
+7    -2.134    -1.406     0.042
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+6    -1.532     2.382    -0.611
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+6    -0.386    -1.219    -0.039
+8    -0.957    -2.289    -0.095
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+7     2.649     2.364    -0.059
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+8    -0.558     1.097    -0.226
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+6    -0.790    -1.201    -0.338
+6    -0.596    -2.311    -1.105
+6     2.356    -1.054     0.246
+7     3.081    -1.871     0.618
+N#CC(=C1C=CCC(C1)(C)C)C#N
+7     2.235     2.608     0.097
+6     1.928     1.502     0.068
+6     1.526     0.128     0.021
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+6    -0.178    -1.616     0.077
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+6    -2.247     0.426    -1.616
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+7     3.388    -1.648    -0.165
+Fc1ccc2c(c1)C[C@H]1ON2CC1
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+6    -2.509     0.423     1.272
+Fc1ccc2c(c1)C[C@@H]1ON2CC1
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+7     1.548    -1.085    -0.334
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+6     1.206     0.415     0.010
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+16     3.731    -0.777    -0.019
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+7    -2.335    -1.689    -0.008
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+6    -0.665    -1.022     0.004
+5    -1.970    -2.013    -0.177
+6    -3.272    -1.007     0.033
+15    -2.728     0.658     0.028
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+9     2.975    -0.844    -0.014
+9     2.381     1.803    -0.009
+9    -0.163     2.618    -0.020
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+9     0.177     2.705     0.030
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+7     3.138    -0.276    -0.005
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+9    -2.572    -1.156     0.005
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+9    -0.433    -2.741     0.004
+6     1.032    -0.829     0.007
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+6    -0.016     1.390     0.006
+9     0.066     2.729     0.016
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+7     3.230    -0.210    -0.012
+6     2.415    -1.244     0.001
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+9    -2.511    -1.170     0.001
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+9     0.097     2.719     0.019
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+6    -0.224    -1.397    -0.033
+9    -0.298    -2.759     0.049
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+6     3.101    -0.168    -0.004
+7     2.458     0.993     0.023
+F[B-]1(F)OCC(=[N+]2CCOCC2)O1
+9    -3.197     0.529     0.884
+5    -2.314     0.164    -0.098
+9    -2.615     0.834    -1.272
+8    -2.169    -1.257    -0.260
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+6     2.220    -1.274     0.433
+8    -0.896     0.600     0.316
+FC1(F)C=CC(C(C=C1)(F)F)(F)F
+9    -2.849    -0.706    -0.785
+6    -1.973    -0.015    -0.017
+9    -2.749     0.727     0.834
+6    -1.262     0.987    -0.908
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+6    -1.256    -1.047     0.835
+9     1.257    -1.274    -1.175
+9     2.302    -1.078     0.715
+9     1.122     1.301     1.179
+9     2.298     1.121    -0.659
+Cn1cnc2c1c1cc[nH]c1nc2
+6    -1.896     2.466     0.035
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+7     1.177    -1.871     0.039
+6    -0.134    -2.129     0.018
+Cn1cnc2c1c(=O)[nH]c(=O)n2C
+6    -3.364    -0.412     0.051
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+6    -1.997     1.682    -0.017
+7    -0.712     2.088    -0.022
+6    -0.011     0.933     0.002
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+7     1.361     0.817     0.009
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+Cn1c2ccccc2c2c1scc2
+6    -0.295     2.726     0.024
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+6     2.439     1.181    -0.006
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+6    -1.026     0.335    -0.011
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+6    -2.773    -1.372     0.005
+6    -1.495    -1.920     0.009
+Cn1c2-c(ssn2)c(c(=S)c1=N)F
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+6    -0.583    -0.554     0.015
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+16    -3.226     0.196    -0.065
+7    -2.028     1.330    -0.057
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+16     3.370    -0.823    -0.078
+6     1.596     1.220     0.031
+7     2.526     2.119     0.100
+9     0.843    -2.382     0.038
+Cn1c2-c(s[se]n2)c(c(=S)c1=N)F
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+6    -0.239    -0.824     0.011
+6     0.014     0.604     0.050
+16    -1.387     1.615     0.062
+34    -2.808    -0.105    -0.045
+7    -1.447    -1.324    -0.050
+6     1.287     1.104     0.067
+6     2.401     0.271     0.006
+16     3.988     0.844    -0.145
+6     2.200    -1.187     0.042
+7     3.124    -2.100     0.091
+9     1.411     2.026     0.119
+Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
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+6    -0.962     0.652     0.001
+6    -0.945    -0.719    -0.000
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+7    -2.282    -1.089     0.000
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+Cn1c(=O)[nH]c2c(c1=O)cccn2
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+6     1.598    -1.020     0.005
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+6    -1.911     1.313    -0.018
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+7    -1.974    -1.479     0.007
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+5     2.109    -0.483     0.004
+9     2.428    -1.245    -1.070
+9     2.437    -1.123     1.163
+Clc1ccc2c(c1)S(=O)(=O)N=CN2
+17    -3.731     0.703     0.033
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+7     1.481    -2.051    -0.041
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+8    -2.559    -1.433    -0.978
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+8     2.603    -1.313     1.025
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+6     2.958     1.010    -0.068
+6     3.260    -0.345    -0.058
+6     2.296    -1.309    -0.005
+Nn1cnc2c(c1=O)cccc2
+7     3.259    -0.025     0.028
+7     1.860    -0.275     0.026
+6     1.423    -1.579     0.005
+7     0.167    -1.897    -0.014
+6    -0.773    -0.882    -0.008
+6    -0.412     0.469     0.007
+6     0.997     0.820    -0.011
+8     1.447     1.954    -0.056
+6    -1.393     1.466     0.038
+6    -2.718     1.115     0.034
+6    -3.082    -0.231    -0.011
+6    -2.135    -1.217    -0.026
+Nc1nc2nccnc2c(=O)[nH]1
+7    -3.166    -1.308     0.005
+6    -1.935    -0.686    -0.001
+7    -0.837    -1.507    -0.002
+6     0.397    -0.864    -0.002
+7     1.510    -1.719     0.000
+6     2.693    -1.118     0.003
+6     2.851     0.295    -0.007
+7     1.790     1.166     0.006
+6     0.551     0.555     0.003
+6    -0.640     1.415    -0.002
+8    -0.671     2.626     0.001
+7    -1.890     0.716    -0.006
+Nc1nc2NCCNc2c(=O)[nH]1
+7    -3.150    -1.227    -0.088
+6    -1.915    -0.680    -0.072
+7    -0.821    -1.480    -0.012
+6     0.388    -0.887     0.074
+7     1.451    -1.696     0.105
+6     2.784    -1.058     0.146
+6     2.858     0.371    -0.428
+7     1.731     1.123     0.084
+6     0.513     0.508     0.076
+6    -0.646     1.283     0.017
+8    -0.686     2.643     0.062
+7    -1.842     0.658     0.001
+Nc1nc(N)[nH+]c2c1cccn2
+7    -0.647     2.680     0.028
+6    -0.697     1.357     0.011
+7    -1.901     0.746    -0.026
+6    -1.958    -0.616     0.006
+7    -3.118    -1.319    -0.033
+7    -0.807    -1.345     0.047
+6     0.423    -0.790     0.009
+6     0.529     0.603    -0.012
+6     1.806     1.182    -0.014
+6     2.951     0.324    -0.029
+6     2.754    -1.050     0.007
+7     1.492    -1.628     0.003
+Nc1nc(N)[nH+]c2c1cccc2
+7    -0.694     2.718     0.005
+6    -0.719     1.368    -0.000
+7    -1.889     0.687    -0.006
+6    -1.922    -0.674     0.004
+7    -3.130    -1.294    -0.002
+7    -0.794    -1.440     0.005
+6     0.445    -0.887    -0.002
+6     0.544     0.585     0.000
+6     1.800     1.174    -0.002
+6     2.924     0.349    -0.004
+6     2.897    -1.053     0.005
+6     1.619    -1.645    -0.003
+Nc1nc(=O)c2c([nH]1)nccn2
+7    -3.246     1.125    -0.017
+6    -1.966     0.635     0.002
+7    -1.808    -0.685    -0.015
+6    -0.636    -1.325     0.002
+8    -0.554    -2.572    -0.008
+6     0.572    -0.532     0.036
+6     0.345     0.913    -0.005
+7    -0.896     1.425     0.030
+7     1.445     1.671     0.002
+6     2.671     1.137    -0.028
+6     2.886    -0.259    -0.013
+7     1.817    -1.088     0.013
+Nc1cccc2c1cc[nH]c2=O
+7    -2.678    -1.484     0.080
+6    -1.863    -0.398     0.024
+6    -2.405     0.873    -0.014
+6    -1.599     2.012    -0.039
+6    -0.222     1.836    -0.055
+6     0.346     0.573    -0.036
+6    -0.472    -0.564     0.004
+6     0.104    -1.840    -0.048
+6     1.486    -2.009    -0.028
+7     2.278    -0.858    -0.035
+6     1.741     0.414     0.009
+8     2.516     1.377     0.097
+N=C1c2ccccc2N(C1=O)C
+7    -1.233    -2.420     0.039
+6    -0.841    -1.189     0.008
+6     0.534    -0.737     0.008
+6     1.757    -1.382    -0.000
+6     2.907    -0.619    -0.019
+6     2.842     0.757    -0.018
+6     1.636     1.427    -0.002
+6     0.492     0.665     0.008
+7    -0.855     1.098     0.010
+6    -1.701     0.035    -0.017
+8    -2.924     0.077    -0.054
+6    -1.297     2.482     0.047
+N=C1NCCC2(S1)CCCCC2
+7     2.874     1.561    -0.213
+6     2.079     0.502    -0.139
+7     2.427    -0.762    -0.277
+6     1.562    -1.925    -0.133
+6     0.398    -1.666     0.792
+6    -0.533    -0.559     0.304
+16     0.447     0.996     0.218
+6    -1.637    -0.291     1.333
+6    -2.632     0.757     0.859
+6    -3.262     0.366    -0.451
+6    -2.202     0.110    -1.518
+6    -1.148    -0.886    -1.055
+N1[C@@H]2N[C@@H]3[C@H]1N[C@@H]1N[C@H]2N[C@@H]1N3
+7    -1.331     0.710     1.064
+6    -0.754     1.480    -0.024
+7    -1.317     0.672    -1.099
+6    -1.228    -0.770    -0.782
+6    -1.238    -0.734     0.799
+7    -0.003    -1.287     1.292
+6     1.237    -0.741     0.795
+7     1.300     0.689     1.141
+6     0.841     1.454    -0.020
+7     1.269     0.665    -1.174
+6     1.232    -0.759    -0.788
+7     0.006    -1.389    -1.207
+N1Cc2c(C1)c1c([nH]2)cccc1
+7     3.241     0.542     0.043
+6     2.816    -0.858    -0.116
+6     1.348    -0.733     0.063
+6     0.918     0.517     0.066
+6     2.071     1.451    -0.103
+6    -0.526     0.514     0.058
+6    -0.913    -0.844     0.048
+7     0.263    -1.632     0.013
+6    -2.246    -1.206    -0.025
+6    -3.197    -0.203    -0.066
+6    -2.842     1.123    -0.034
+6    -1.517     1.510     0.043
+N1CCNCC[NH2+]CCNCC1
+7     0.616     1.831    -0.653
+6     2.034     1.672    -0.280
+6     2.486     0.217    -0.331
+7     1.817    -0.591     0.721
+6     1.696    -1.979     0.276
+6     0.404    -2.172    -0.506
+7    -0.784    -1.945     0.414
+6    -2.032    -1.662    -0.380
+6    -2.131    -0.190    -0.728
+7    -2.119     0.598     0.519
+6    -1.703     1.989     0.288
+6    -0.207     2.250     0.494
+N1CCNCCNCCNCC1
+7    -0.863    -1.746     0.613
+6    -1.891    -1.408    -0.382
+6    -2.818    -0.281     0.008
+7    -2.281     1.043    -0.282
+6    -1.238     1.455     0.667
+6    -0.262     2.429     0.035
+7     0.863     1.746    -0.613
+6     1.891     1.408     0.382
+6     2.818     0.281    -0.008
+7     2.281    -1.043     0.283
+6     1.238    -1.455    -0.667
+6     0.262    -2.429    -0.035
+N#Cc1cnc2c(c1)cccc2
+7    -4.207    -0.539    -0.030
+6    -3.096    -0.304     0.006
+6    -1.688    -0.012     0.032
+6    -1.267     1.340     0.031
+7    -0.016     1.715     0.001
+6     0.932     0.734    -0.014
+6     0.609    -0.653    -0.011
+6    -0.760    -1.024    -0.006
+6     1.668    -1.589     0.014
+6     2.964    -1.174     0.015
+6     3.274     0.193    -0.014
+6     2.289     1.118    -0.019
+N#Cc1cccc2c1cccc2
+7     3.116     1.644    -0.022
+6     2.300     0.828    -0.008
+6     1.272    -0.181     0.014
+6     1.617    -1.511     0.020
+6     0.610    -2.494     0.004
+6    -0.717    -2.153    -0.016
+6    -1.099    -0.777    -0.006
+6    -0.096     0.228     0.009
+6    -0.474     1.593     0.019
+6    -1.796     1.949     0.013
+6    -2.795     0.962    -0.010
+6    -2.456    -0.362    -0.013
+N#Cc1ccc2c(c1)cccc2
+7    -4.245     0.496    -0.110
+6    -3.119     0.339    -0.017
+6    -1.708     0.012     0.055
+6    -1.375    -1.368     0.027
+6    -0.059    -1.739     0.018
+6     0.971    -0.776     0.023
+6     0.635     0.610     0.061
+6    -0.739     1.005     0.103
+6     1.693     1.562     0.018
+6     2.996     1.152    -0.057
+6     3.322    -0.222    -0.073
+6     2.333    -1.156    -0.030
+N#Cc1ccc2c(c1)CCCN2
+7    -4.259     0.560     0.045
+6    -3.140     0.294     0.053
+6    -1.750    -0.053     0.034
+6    -1.357    -1.381     0.152
+6    -0.027    -1.737     0.092
+6     0.982    -0.774    -0.117
+6     0.575     0.584    -0.208
+6    -0.760     0.923    -0.126
+6     1.645     1.618    -0.356
+6     2.761     1.224     0.599
+6     3.340    -0.094     0.131
+7     2.314    -1.079    -0.263
+N#Cc1ccc(c(c1)C#N)C#N
+7     4.253    -0.466    -0.047
+6     3.154    -0.167     0.005
+6     1.750     0.182     0.027
+6     1.349     1.530    -0.005
+6    -0.009     1.797    -0.012
+6    -0.950     0.768     0.006
+6    -0.521    -0.579     0.027
+6     0.826    -0.867     0.061
+6    -1.486    -1.655     0.006
+7    -2.252    -2.504    -0.033
+6    -2.366     1.039    -0.005
+7    -3.499     1.215    -0.014
+N#Cc1cc(C)cc(c1N)C#N
+7    -3.360     1.434     0.171
+6    -2.434     0.777     0.051
+6    -1.200     0.043    -0.058
+6    -1.188    -1.354     0.036
+6     0.017    -2.077     0.015
+6     0.015    -3.585    -0.004
+6     1.215    -1.344    -0.024
+6     1.198     0.057    -0.090
+6    -0.008     0.799    -0.152
+7    -0.012     2.145    -0.218
+6     2.417     0.809     0.041
+7     3.345     1.459     0.205
+N#Cc1cc(C#N)c(=O)[nH]c1N
+7     3.537     1.570     0.036
+6     2.499     1.081     0.020
+6     1.235     0.433     0.007
+6     0.026     1.151    -0.008
+6    -1.174     0.461     0.033
+6    -2.435     1.133    -0.013
+7    -3.450     1.662    -0.056
+6    -1.227    -0.977     0.038
+8    -2.256    -1.637     0.062
+7     0.025    -1.638    -0.032
+6     1.226    -0.981    -0.036
+7     2.336    -1.696    -0.054
+N#Cc1c(F)c(F)cc(c1F)F
+7    -0.612    -3.430     0.001
+6    -0.411    -2.296    -0.005
+6    -0.139    -0.894     0.004
+6     1.143    -0.352     0.030
+9     2.210    -1.193     0.006
+6     1.381     0.988     0.019
+9     2.662     1.414    -0.017
+6     0.334     1.958    -0.000
+6    -0.976     1.401    -0.029
+6    -1.188     0.043    -0.043
+9    -2.455    -0.426     0.003
+9    -2.056     2.198     0.023
+N#Cc1c(C)[nH]c2c1cccc2
+7    -2.878     1.979     0.026
+6    -2.070     1.172     0.015
+6    -1.055     0.177    -0.002
+6    -1.290    -1.171    -0.017
+6    -2.583    -1.915     0.002
+7    -0.081    -1.825    -0.029
+6     0.947    -0.876    -0.001
+6     0.364     0.398    -0.006
+6     1.163     1.547    -0.042
+6     2.532     1.400    -0.034
+6     3.115     0.113     0.042
+6     2.328    -1.025     0.045
+N#C[C@H]1NCCc2c1cccc2
+7    -2.497     1.814    -0.938
+6    -1.938     1.170    -0.182
+6    -1.203     0.287     0.771
+7    -1.814    -1.032     0.816
+6    -1.457    -1.863    -0.346
+6     0.033    -2.132    -0.327
+6     0.844    -0.894    -0.137
+6     0.264     0.247     0.385
+6     1.015     1.407     0.560
+6     2.341     1.426     0.207
+6     2.935     0.293    -0.311
+6     2.193    -0.852    -0.478
+N#C[C@H]1CCCc2c1cccc2
+7    -2.676     1.767    -0.698
+6    -2.062     1.058    -0.023
+6    -1.289     0.110     0.784
+6    -1.858    -1.322     0.557
+6    -1.151    -2.037    -0.577
+6     0.303    -2.226    -0.186
+6     0.943    -0.879     0.031
+6     0.175     0.258     0.356
+6     0.766     1.508     0.297
+6     2.092     1.644    -0.007
+6     2.885     0.538    -0.220
+6     2.317    -0.712    -0.198
+N#CC1=C(C)NC(=C(C1)C#N)C
+7     3.454     1.629     0.028
+6     2.486     1.017     0.024
+6     1.239     0.334    -0.013
+6     1.202    -1.014     0.004
+6     2.400    -1.898     0.082
+7    -0.000    -1.668    -0.041
+6    -1.215    -0.999    -0.033
+6    -1.228     0.334    -0.046
+6     0.006     1.219    -0.148
+6    -2.477     1.029     0.022
+7    -3.446     1.623     0.091
+6    -2.422    -1.871     0.014
+N#CC1=C(C)C(=N)C(=O)NC1=O
+7     3.514     0.570     0.031
+6     2.383     0.377     0.012
+6     0.964     0.131    -0.005
+6     0.068     1.143    -0.011
+6     0.453     2.584    -0.005
+6    -1.333     0.807    -0.007
+7    -2.190     1.823    -0.020
+6    -1.753    -0.595     0.008
+8    -2.946    -0.912     0.026
+7    -0.770    -1.570     0.017
+6     0.598    -1.288    -0.016
+8     1.426    -2.179    -0.033
+N#CC1=C(C#N)C(=O)C=CC1=O
+7     1.890     2.522    -0.070
+6     1.415     1.478    -0.052
+6     0.636     0.242     0.041
+6    -0.697     0.209     0.040
+6    -1.416     1.446     0.038
+7    -1.990     2.436     0.014
+6    -1.481    -1.002     0.013
+8    -2.720    -1.058    -0.006
+6    -0.627    -2.210    -0.043
+6     0.702    -2.261    -0.089
+6     1.516    -0.975    -0.002
+8     2.771    -0.975     0.096
+N#CC(=c1ccc(=C)cc1)C#N
+7    -2.835    -2.170     0.046
+6    -2.242    -1.191     0.006
+6    -1.487    -0.000    -0.021
+6    -0.058    -0.012     0.009
+6     0.684     1.177     0.093
+6     2.047     1.182     0.092
+6     2.773    -0.012     0.026
+6     4.224    -0.018    -0.082
+6     2.044    -1.199    -0.036
+6     0.677    -1.200    -0.039
+6    -2.189     1.209    -0.039
+7    -2.716     2.227    -0.054
+N#C/C=C\C#Cc1ccccc1
+7     3.387     1.863    -0.312
+6     3.547     0.742    -0.147
+6     3.710    -0.659     0.025
+6     2.634    -1.442     0.194
+6     1.294    -0.991     0.197
+6     0.153    -0.663     0.146
+6    -1.226    -0.255     0.076
+6    -1.575     1.034     0.374
+6    -2.906     1.435     0.288
+6    -3.858     0.536    -0.094
+6    -3.519    -0.742    -0.384
+6    -2.203    -1.169    -0.309
+N#C/C=C\1/OC(C=C1C#N)(C)C
+7    -3.488    -0.923    -0.015
+6    -2.380    -1.205     0.001
+6    -1.032    -1.597     0.036
+6    -0.003    -0.682    -0.009
+8     1.254    -1.112     0.016
+6     2.182     0.031     0.003
+6     1.256     1.216    -0.050
+6    -0.030     0.746    -0.053
+6    -1.178     1.575    -0.030
+7    -2.065     2.295     0.040
+6     3.030    -0.142    -1.255
+6     2.960    -0.059     1.307
+Ic1ccc2c(c1O)nccc2
+53    -2.254    -0.013    -0.023
+6    -0.203     0.386     0.059
+6     0.241     1.726     0.078
+6     1.569     2.046     0.064
+6     2.555     1.008     0.013
+6     2.106    -0.339     0.037
+6     0.721    -0.632     0.065
+8     0.308    -1.920     0.092
+7     2.945    -1.409    -0.001
+6     4.234    -1.163    -0.050
+6     4.783     0.105    -0.089
+6     3.964     1.207    -0.055
+Ic1ccc2c(c1)c(=O)cc[nH]2
+53    -2.403    -0.127    -0.005
+6    -0.373     0.418     0.020
+6    -0.000     1.760     0.032
+6     1.318     2.118     0.016
+6     2.318     1.132    -0.005
+6     1.946    -0.224     0.004
+6     0.592    -0.556     0.025
+6     2.946    -1.314     0.007
+8     2.590    -2.492     0.007
+6     4.317    -0.858    -0.000
+6     4.596     0.482    -0.023
+7     3.672     1.458    -0.024
+Ic1cc2C=[NH+][BH2-]Oc2c(c1)I
+53    -3.304     0.419    -0.031
+6    -1.379    -0.375     0.100
+6    -1.152    -1.707     0.139
+6     0.107    -2.207     0.107
+6     0.403    -3.631     0.116
+7     1.564    -4.109    -0.062
+5     2.843    -3.138    -0.429
+8     2.469    -1.814     0.108
+6     1.237    -1.351     0.092
+6     0.989     0.023     0.087
+6    -0.318     0.515     0.066
+53     2.589     1.357    -0.006
+Ic1cc(C)c2c(c1)cc(o2)C
+53     2.437     0.158     0.011
+6     0.344    -0.069    -0.035
+6    -0.172    -1.371    -0.010
+6    -1.542    -1.610    -0.006
+6    -2.120    -2.997    -0.016
+6    -2.328    -0.473    -0.011
+6    -1.842     0.836    -0.052
+6    -0.459     1.053    -0.068
+6    -3.023     1.668    -0.032
+6    -4.100     0.841     0.019
+8    -3.711    -0.470     0.024
+6    -5.563     1.082     0.065
+I/C=C\1/OC(=N)c2c1cccc2
+53    -2.237    -0.055     0.005
+6    -0.651     1.283     0.067
+6     0.645     0.901    -0.038
+8     1.589     1.936    -0.025
+6     2.875     1.418     0.003
+7     3.904     2.135    -0.008
+6     2.747    -0.034    -0.001
+6     1.381    -0.359    -0.062
+6     0.995    -1.682    -0.096
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+6     2.652    -1.048    -0.231
+6     1.399    -1.435     0.257
+C1O[C@@H]2[C@H](N1)c1c(C2)cccc1
+6    -2.245    -0.656     1.078
+8    -2.503     0.598     0.442
+6    -1.591     0.784    -0.662
+6    -0.922    -0.607    -0.884
+7    -1.658    -1.507     0.033
+6     0.505    -0.418    -0.443
+6     0.757     0.908    -0.109
+6    -0.453     1.776    -0.336
+6     2.004     1.279     0.374
+6     2.993     0.303     0.505
+6     2.739    -1.017     0.165
+6     1.481    -1.391    -0.317
+C1O[C@@H]2[C@H](C1)c1c(N2)cccc1
+6     2.196     0.644     1.128
+8     2.488    -0.580     0.433
+6     1.594    -0.705    -0.660
+6     0.943     0.674    -0.879
+6     1.771     1.599     0.027
+6    -0.479     0.482    -0.416
+6    -0.719    -0.849    -0.093
+7     0.460    -1.610    -0.347
+6    -1.963    -1.283     0.352
+6    -2.965    -0.329     0.479
+6    -2.740     0.999     0.168
+6    -1.487     1.420    -0.279
+C1N[C@H]2[C@@H](C1)c1c(N2)cccc1
+6    -2.265     0.593     1.170
+7    -2.591    -0.610     0.372
+6    -1.595    -0.714    -0.716
+6    -0.960     0.730    -0.868
+6    -1.736     1.591     0.154
+6     0.473     0.495    -0.429
+6     0.653    -0.839    -0.069
+7    -0.493    -1.579    -0.343
+6     1.874    -1.284     0.405
+6     2.911    -0.376     0.505
+6     2.735     0.958     0.135
+6     1.506     1.400    -0.321
+C1N[C@@H]2[C@H](C1)c1c(N2)cccc1
+6    -2.474     0.503    -1.101
+7    -2.758    -0.522    -0.115
+6    -1.598    -0.686     0.723
+6    -0.933     0.728     0.765
+6    -1.701     1.546    -0.294
+6     0.505     0.484     0.401
+6     0.708    -0.844     0.036
+7    -0.504    -1.558     0.177
+6     1.954    -1.297    -0.389
+6     2.995    -0.368    -0.444
+6     2.801     0.958    -0.096
+6     1.549     1.401     0.328
+C1NCC[NH2+]CC[NH2+]CC[NH2+]C1
+6     2.220     1.558     0.123
+7     2.190     0.231    -0.514
+6     2.135    -0.834     0.516
+6     1.605    -2.163    -0.035
+7     0.213    -2.075    -0.520
+6    -0.775    -1.895     0.562
+6    -2.206    -1.592     0.112
+7    -2.420    -0.210    -0.408
+6    -2.133     0.914     0.552
+6    -1.560     2.141    -0.150
+7    -0.113     1.970    -0.521
+6     0.863     1.969     0.610
+C1NCCSCCSCCSC1
+6    -1.235    -2.297    -0.546
+7    -0.025    -3.013    -0.142
+6     1.273    -2.421    -0.447
+6     1.832    -1.533     0.663
+16     3.067    -0.354     0.033
+6     2.123     1.177     0.441
+6     1.246     1.547    -0.717
+16     0.017     2.864    -0.066
+6    -1.309     1.769     0.524
+6    -1.968     0.963    -0.572
+16    -3.094    -0.305     0.107
+6    -1.906    -1.577     0.623
+C1NCCC[NH2+]CCC[NH2+]CC1
+6    -2.428    -0.847     0.353
+7    -1.209    -1.260    -0.419
+6    -0.448    -2.292     0.334
+6     0.947    -2.543    -0.265
+6     1.747    -1.275    -0.545
+7     1.939    -0.447     0.682
+6     2.603     0.871     0.426
+6     1.843     1.824    -0.463
+6     0.501     2.281     0.086
+7    -0.671     1.506    -0.465
+6    -1.923     1.663     0.321
+6    -2.912     0.551    -0.011
+C1Cc2c(C1)cc1c(c2)CCC1
+6    -3.498     0.008    -0.144
+6    -2.586     1.233     0.152
+6    -1.195     0.698     0.028
+6    -1.186    -0.690     0.010
+6    -2.597    -1.233     0.056
+6    -0.004    -1.408    -0.008
+6     1.189    -0.702    -0.023
+6     1.191     0.695    -0.045
+6     0.008     1.398    -0.009
+6     2.603     1.213    -0.174
+6     3.475     0.013     0.235
+6     2.600    -1.224    -0.078
+C1Cc2c(C1)c1c([nH]2)cccc1
+6     3.283     0.565     0.158
+6     2.870    -0.897    -0.106
+6     1.379    -0.731     0.011
+6     0.955     0.554     0.019
+6     2.076     1.541    -0.130
+6    -0.483     0.530     0.023
+6    -0.845    -0.829     0.023
+7     0.314    -1.596     0.004
+6    -2.177    -1.231     0.006
+6    -3.138    -0.248    -0.025
+6    -2.802     1.098    -0.006
+6    -1.484     1.510     0.022
+C1C[C@H]2NCCn3c2c(C1)cc3
+6     2.517    -1.092    -0.249
+6     1.316    -1.807     0.373
+6     0.025    -1.326    -0.282
+7    -1.203    -1.809     0.351
+6    -2.342    -1.144    -0.283
+6    -2.421     0.335     0.095
+7    -1.097     0.929    -0.110
+6     0.045     0.164    -0.197
+6     1.131     0.970    -0.052
+6     2.519     0.413     0.049
+6     0.633     2.291     0.146
+6    -0.744     2.222     0.117
+C1C[C@@H]2CC[C@H](C1)[N+]12CCCC1
+6    -2.236    -1.177     0.134
+6    -1.185    -1.098     1.233
+6    -0.263     0.108     1.127
+6    -1.005     1.449     1.083
+6    -1.339     1.663    -0.414
+6    -0.739     0.449    -1.143
+6    -1.704    -0.736    -1.223
+7     0.427     0.080    -0.229
+6     1.162    -1.198    -0.551
+6     2.469    -1.079     0.194
+6     2.799     0.411     0.161
+6     1.542     1.115    -0.334
+C1CNCC[NH2+]CCNCC[NH2+]1
+6     1.089    -1.858     0.650
+6    -0.160    -2.563     0.059
+7    -1.146    -1.656    -0.503
+6    -2.079    -1.102     0.485
+6    -2.781     0.135     0.043
+7    -1.855     1.169    -0.516
+6    -1.067     1.874     0.629
+6     0.157     2.576     0.017
+7     1.135     1.618    -0.517
+6     2.090     1.091     0.543
+6     2.768    -0.103     0.034
+7     1.850    -1.173    -0.572
+C1CNCCOCCNCCO1
+6     0.247    -1.812    -0.699
+6    -1.046    -2.299    -0.088
+7    -1.782    -1.239     0.600
+6    -2.476    -0.354    -0.353
+6    -2.434     1.097     0.034
+8    -1.206     1.705    -0.336
+6    -0.247     1.812     0.699
+6     1.046     2.299     0.088
+7     1.782     1.239    -0.600
+6     2.476     0.354     0.353
+6     2.434    -1.097    -0.034
+8     1.206    -1.705     0.336
+C1CC[C@]23[C@@H](C1)C[C@@H](O3)OC=C2
+6     2.937    -0.344    -0.170
+6     2.511     0.883     0.613
+6     1.290     1.519    -0.022
+6     0.136     0.561    -0.210
+6     0.496    -0.812    -0.832
+6     1.805    -1.351    -0.225
+6    -0.703    -1.656    -0.352
+6    -1.320    -0.810     0.765
+8    -0.356     0.154     1.100
+8    -2.530    -0.165     0.328
+6    -2.263     0.826    -0.567
+6    -1.044     1.197    -0.901
+C1CCCc2c(CC1)nccc2
+6     2.151     0.776    -0.995
+6     2.782    -0.440    -0.322
+6     1.886    -1.686    -0.220
+6     0.723    -1.651     0.789
+6    -0.485    -0.844     0.357
+6    -0.508     0.550     0.469
+6     0.653     1.327     1.018
+6     1.600     1.846    -0.058
+7    -1.544     1.318     0.067
+6    -2.629     0.718    -0.437
+6    -2.726    -0.673    -0.533
+6    -1.646    -1.461    -0.146
+C1CCCCCCCCCCC1
+6    -0.798    -1.914    -0.602
+6    -1.718    -1.570     0.496
+6    -2.743    -0.581    -0.022
+6    -2.175     0.869    -0.457
+6    -1.507     1.578     0.587
+6    -0.604     2.584    -0.019
+6     0.840     1.940    -0.578
+6     1.689     1.566     0.499
+6     2.718     0.580    -0.037
+6     2.171    -0.833    -0.429
+6     1.500    -1.582     0.586
+6     0.628    -2.638    -0.024
+C1=Cc2c3c([CH-]1)[cH-]cc3ccc2
+6    -2.422    -1.106    -0.029
+6    -1.282    -1.878    -0.012
+6    -0.002    -1.259     0.025
+6     0.003     0.129     0.050
+6    -1.159     0.931     0.038
+6    -2.388     0.307    -0.009
+6    -0.687     2.322    -0.015
+6     0.691     2.321    -0.028
+6     1.165     0.927     0.011
+6     2.392     0.301    -0.009
+6     2.415    -1.115    -0.016
+6     1.274    -1.880    -0.006
+C1=Cc2[cH-]cc3c2c([CH-]1)ccc3
+6     2.394    -1.135     0.003
+6     2.392     0.264     0.001
+6     1.191     0.922     0.004
+6     0.751     2.303     0.008
+6    -0.692     2.319    -0.016
+6    -1.155     0.937    -0.008
+6    -0.003     0.137    -0.007
+6    -0.011    -1.251    -0.016
+6     1.233    -1.885     0.014
+6    -1.299    -1.851    -0.015
+6    -2.418    -1.084     0.005
+6    -2.384     0.324     0.027
+C1=C[C@H]2O[C@@H]1[C@@H]1[C@H]2[C@@H]2O[C@H]1C=C2
+6    -1.667    -1.178     0.516
+6    -1.644    -1.035    -0.791
+6    -1.412     0.432    -1.030
+8    -2.091     1.019     0.102
+6    -1.444     0.178     1.101
+6     0.037     0.615     0.861
+6     0.060     0.801    -0.673
+6     1.218    -0.144    -1.089
+8     1.115    -1.209    -0.135
+6     1.201    -0.390     1.037
+6     2.472     0.398     0.712
+6     2.480     0.575    -0.601
+C1=CC2=CC=CC3=C[CH-]C(=C1)[C+]23
+6     2.424     1.097     0.006
+6     1.282     1.877    -0.007
+6     0.007     1.267    -0.018
+6    -1.273     1.882     0.009
+6    -2.414     1.115     0.029
+6    -2.389    -0.303     0.005
+6    -1.168    -0.923    -0.025
+6    -0.692    -2.324    -0.013
+6     0.677    -2.323     0.029
+6     1.157    -0.928     0.005
+6     2.390    -0.315     0.010
+6    -0.002    -0.123    -0.029
+C/C=C\1/C(=O)OC(=O)C1=C(C)C
+6    -2.944    -1.732    -0.322
+6    -1.458    -1.620    -0.557
+6    -0.738    -0.541    -0.129
+6    -1.382     0.748     0.215
+8    -2.503     1.053     0.511
+8    -0.419     1.755     0.120
+6     0.826     1.209    -0.175
+8     1.752     1.946    -0.368
+6     0.706    -0.263    -0.128
+6     1.766    -1.066     0.138
+6     3.187    -0.574     0.057
+6     1.596    -2.494     0.552
+C/C=C/1\C(=O)OC(=O)C1=C(C)C
+6    -2.950     1.712    -0.261
+6    -1.472     1.594    -0.558
+6    -0.734     0.524    -0.163
+6    -1.366    -0.751     0.229
+8    -2.491    -1.047     0.522
+8    -0.398    -1.756     0.158
+6     0.841    -1.216    -0.202
+8     1.752    -1.958    -0.436
+6     0.719     0.258    -0.186
+6     1.754     1.078     0.122
+6     3.173     0.610     0.277
+6     1.551     2.533     0.417
+Brc1ccc2c(c1)cccc2Br
+35     3.859     0.343    -0.016
+6     2.015     0.105     0.029
+6     1.149     1.207     0.014
+6    -0.226     1.052     0.029
+6    -0.769    -0.267     0.023
+6     0.105    -1.388     0.011
+6     1.486    -1.183     0.065
+6    -0.434    -2.733     0.042
+6    -1.782    -2.953    -0.023
+6    -2.695    -1.821    -0.083
+6    -2.193    -0.590     0.012
+35    -3.357     0.946    -0.002
+Brc1ccc2c(c1)ccc(c2)Br
+35    -4.356    -0.131     0.025
+6    -2.484     0.242    -0.023
+6    -2.036     1.594    -0.042
+6    -0.665     1.765    -0.034
+6     0.250     0.683    -0.035
+6    -0.256    -0.646    -0.037
+6    -1.656    -0.841    -0.022
+6     0.657    -1.731    -0.045
+6     2.004    -1.509    -0.041
+6     2.487    -0.184    -0.027
+6     1.654     0.897    -0.028
+35     4.363     0.090     0.025
+Brc1ccc2c(c1)ccc(=O)o2
+35    -3.072     0.118     0.020
+6    -1.192    -0.153    -0.018
+6    -0.726    -1.457    -0.038
+6     0.623    -1.689    -0.038
+6     1.494    -0.614    -0.029
+6     1.046     0.700    -0.043
+6    -0.339     0.920    -0.033
+6     2.049     1.757    -0.042
+6     3.345     1.404    -0.001
+6     3.795     0.037     0.021
+8     4.938    -0.333     0.078
+8     2.827    -0.936    -0.011
+Brc1ccc2c(c1)cc(cc2)Br
+35     4.051     0.703     0.007
+6     2.402    -0.216     0.018
+6     2.386    -1.627     0.096
+6     1.236    -2.347     0.030
+6     0.002    -1.658    -0.046
+6    -0.008    -0.241    -0.080
+6     1.221     0.463    -0.071
+6    -1.230     0.452    -0.089
+6    -2.411    -0.232    -0.030
+6    -2.399    -1.642    -0.004
+6    -1.238    -2.347    -0.023
+35    -4.045     0.709     0.023
+Brc1ccc2c(c1)c(=O)cco2
+35    -2.817     0.192    -0.010
+6    -0.999    -0.298     0.014
+6    -0.668    -1.650     0.031
+6     0.647    -2.027     0.031
+6     1.657    -1.061     0.012
+6     1.318     0.287    -0.003
+6    -0.024     0.657     0.008
+6     2.406     1.303     0.007
+8     2.131     2.509     0.033
+6     3.740     0.754    -0.034
+6     3.914    -0.599    -0.030
+8     2.937    -1.490    -0.013
+Brc1ccc2c(c1)NC(=O)C2=C
+35     3.002     0.193    -0.010
+6     1.142    -0.186     0.015
+6     0.746    -1.506     0.020
+6    -0.599    -1.816     0.025
+6    -1.543    -0.793     0.011
+6    -1.095     0.538     0.015
+6     0.245     0.866     0.016
+7    -2.183     1.421     0.016
+6    -3.356     0.720     0.006
+8    -4.467     1.211    -0.015
+6    -3.000    -0.751    -0.001
+6    -4.013    -1.627    -0.043
+Brc1ccc2c(c1)CC(=O)N2C
+35    -3.031     0.146     0.003
+6    -1.155    -0.157     0.013
+6    -0.676    -1.431    -0.005
+6     0.680    -1.654    -0.001
+6     1.535    -0.582    -0.019
+6     1.055     0.714    -0.010
+6    -0.299     0.959     0.005
+6     2.248     1.667    -0.046
+6     3.439     0.675    -0.001
+8     4.613     0.977     0.042
+7     2.930    -0.586    -0.015
+6     3.777    -1.780     0.004
+Brc1ccc2c(c1)C(=O)NC2=O
+35     2.926     0.090     0.014
+6     1.052    -0.271    -0.021
+6     0.618    -1.598    -0.065
+6    -0.751    -1.874    -0.062
+6    -1.622    -0.793    -0.027
+6    -1.162     0.514    -0.019
+6     0.199     0.801     0.029
+6    -2.306     1.430    -0.014
+8    -2.327     2.618    -0.030
+7    -3.470     0.606     0.015
+6    -3.139    -0.759     0.027
+8    -3.909    -1.682     0.060
+Brc1ccc2c(c1)C(=O)C(=O)N2
+35     2.985    -0.260     0.029
+6     1.167     0.266    -0.051
+6     0.862     1.623    -0.035
+6    -0.462     2.063    -0.021
+6    -1.449     1.108    -0.032
+6    -1.136    -0.255    -0.069
+6     0.172    -0.694    -0.086
+6    -2.408    -0.995    -0.047
+8    -2.636    -2.179    -0.025
+6    -3.506     0.107     0.026
+8    -4.702    -0.080     0.111
+7    -2.848     1.302     0.007
+Brc1ccc2c(c1)C(=N)C(=O)N2
+35    -2.954     0.257    -0.004
+6    -1.137    -0.278     0.016
+6    -0.838    -1.633    -0.000
+6     0.518    -2.054    -0.002
+6     1.488    -1.088    -0.002
+6     1.168     0.273     0.007
+6    -0.147     0.711     0.023
+6     2.430     0.997     0.008
+7     2.566     2.274    -0.009
+6     3.519    -0.048     0.005
+8     4.718     0.153    -0.011
+7     2.892    -1.240    -0.003
+Brc1cc2CNCNc2c(c1)Br
+35    -3.317     0.227     0.025
+6    -1.470    -0.193    -0.035
+6    -1.082    -1.508    -0.116
+6     0.270    -1.832    -0.138
+6     0.735    -3.274    -0.208
+7     2.034    -3.462     0.478
+6     2.992    -2.529    -0.148
+7     2.579    -1.143    -0.082
+6     1.235    -0.824    -0.085
+6     0.796     0.499    -0.024
+6    -0.542     0.821     0.005
+35     2.068     1.909     0.018
+Brc1cc(C)c2c(c1)cc(o2)C
+35     2.834     0.253    -0.001
+6     0.942    -0.024     0.026
+6     0.475    -1.326     0.008
+6    -0.899    -1.598     0.004
+6    -1.451    -2.989    -0.013
+6    -1.708    -0.466    -0.003
+6    -1.257     0.845    -0.013
+6     0.123     1.104     0.004
+6    -2.460     1.643    -0.024
+6    -3.516     0.794     0.001
+8    -3.091    -0.506    -0.004
+6    -4.985     1.006     0.023
+Brc1cc(Br)c2c(c1)nccc2
+35     3.256     0.330    -0.019
+6     1.437    -0.183     0.031
+6     0.466     0.828     0.007
+6    -0.853     0.465    -0.013
+35    -2.155     1.850     0.013
+6    -1.272    -0.893    -0.028
+6    -0.266    -1.891     0.014
+6     1.097    -1.495     0.107
+7    -0.540    -3.236     0.072
+6    -1.818    -3.579     0.001
+6    -2.873    -2.663    -0.078
+6    -2.611    -1.322    -0.086
+Brc1c(Br)cc2n1CCNC2=O
+35    -1.080     1.997     0.069
+6    -0.061     0.442     0.010
+6    -0.453    -0.870    -0.003
+35    -2.215    -1.486    -0.062
+6     0.698    -1.668     0.018
+6     1.773    -0.812     0.027
+7     1.305     0.484     0.006
+6     2.170     1.664     0.087
+6     3.503     1.287    -0.560
+7     4.010     0.007    -0.074
+6     3.216    -1.074     0.080
+8     3.660    -2.206     0.281
+Br/C=C/1\CCCc2c1cccc2
+35    -2.785     0.246     0.018
+6    -0.957     0.709     0.129
+6     0.025    -0.155    -0.105
+6    -0.237    -1.602    -0.380
+6     0.754    -2.513     0.326
+6     2.201    -2.168    -0.090
+6     2.463    -0.671     0.000
+6     1.451     0.277    -0.049
+6     1.806     1.636    -0.075
+6     3.121     2.022    -0.021
+6     4.120     1.083     0.071
+6     3.782    -0.252     0.077
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+6    -3.110    -0.163    -0.038
+16    -2.116     1.293     0.017
+6    -0.706     0.318     0.028
+6    -1.095    -1.021     0.006
+7    -2.431    -1.293    -0.028
+7     0.001    -1.876     0.009
+6     1.109    -1.030     0.013
+6     0.712     0.310     0.016
+16     2.097     1.300    -0.020
+6     3.116    -0.145    -0.005
+7     2.449    -1.282     0.009
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+6    -2.544     0.852    -0.074
+6    -2.706    -0.483     0.159
+6    -1.590    -1.280     0.214
+6    -0.316    -0.774     0.049
+6    -0.165     0.593    -0.144
+6    -1.295     1.401    -0.231
+6     1.189     1.174    -0.262
+6     2.146     1.099     0.866
+6     2.367     0.231    -0.329
+6     2.063    -1.167    -0.235
+6     0.850    -1.647    -0.012
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+6    -2.756    -0.042    -0.005
+6    -2.107     1.152    -0.012
+6    -0.706     1.174     0.002
+6     0.150     2.320     0.010
+7     1.414     1.955     0.004
+15     1.735     0.006    -0.003
+7     0.013    -0.005    -0.006
+6    -0.655    -1.200    -0.006
+6    -2.037    -1.235     0.019
+6     0.251    -2.300     0.002
+7     1.475    -1.852    -0.000
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+6    -2.993     1.232     0.016
+6    -1.760     1.847     0.024
+6    -0.708     0.887     0.011
+6    -1.223    -0.406    -0.003
+16    -2.911    -0.486    -0.017
+16    -0.028    -1.642     0.007
+6     1.204    -0.408     0.005
+6     0.736     0.869    -0.003
+6     1.798     1.795    -0.025
+6     3.045     1.226    -0.009
+16     2.902    -0.509     0.004
+c1cc2c(s1)c1c(s2)ccs1
+6     3.158    -0.311     0.011
+6     2.671     0.974     0.012
+6     1.232     0.923    -0.005
+6     0.710    -0.354    -0.005
+16     1.962    -1.538    -0.005
+6    -0.715    -0.356    -0.009
+6    -1.229     0.936     0.001
+16    -0.004     2.152    -0.002
+6    -2.656     0.948    -0.002
+6    -3.167    -0.298     0.010
+16    -1.960    -1.537     0.002
+c1cc2c(s1)c1c([nH]2)ccs1
+6    -3.169    -0.087    -0.005
+6    -2.517    -1.290    -0.008
+6    -1.111    -1.110    -0.019
+6    -0.705     0.211     0.002
+16    -2.068     1.273    -0.005
+6     0.708     0.217     0.049
+6     1.112    -1.114     0.037
+7     0.003    -1.940     0.006
+6     2.523    -1.286    -0.012
+6     3.168    -0.087    -0.047
+16     2.063     1.277     0.003
+c1cc2c(s1)[C@@H]1CC[C@H]2CC1
+6     2.416     0.926    -0.010
+6     1.365     1.587     0.041
+6    -0.003     0.994    -0.028
+6     0.375    -0.304     0.030
+16     2.038    -0.832    -0.007
+6    -0.766    -1.276     0.064
+6    -1.615    -1.028    -1.202
+6    -2.010     0.464    -1.297
+6    -1.479     1.219    -0.059
+6    -2.089     0.555     1.192
+6    -1.637    -0.914     1.287
+c1cc2c(-c3c([SiH2]2)ccs3)s1
+6    -3.172    -0.410     0.029
+6    -2.728     0.880     0.027
+6    -1.321     1.033     0.003
+6    -0.730    -0.205    -0.025
+6     0.732    -0.198    -0.018
+6     1.327     1.022    -0.018
+14     0.003     2.339    -0.009
+6     2.745     0.881     0.023
+6     3.162    -0.419     0.022
+16     1.824    -1.513     0.002
+16    -1.833    -1.504    -0.010
+c1cc2C=[NH+][Se+]3[n+]2c(c1)C=[NH+]3
+6     3.204    -0.000     0.000
+6     2.511    -1.204    -0.047
+6     1.128    -1.184    -0.025
+6     0.229    -2.317    -0.008
+7    -1.001    -1.985     0.046
+34    -1.394     0.000     0.000
+7     0.478    -0.000     0.000
+6     1.128     1.183     0.025
+6     2.511     1.204     0.047
+6     0.230     2.317     0.008
+7    -1.000     1.986    -0.046
+[SiH2]1O[Si@@H]2O[SiH2]O[Si@H](O1)O[SiH2]O2
+14     0.852     1.756     1.428
+8    -0.387     0.725     1.768
+14    -1.439    -0.188     1.156
+8    -0.713    -1.642     0.852
+14     0.710    -2.315     0.359
+8     1.530    -1.191    -0.472
+14     1.444     0.291    -1.135
+8     1.484     1.321    -0.029
+8     0.057     0.393    -1.912
+14    -1.562     0.496    -1.798
+8    -1.980     0.325    -0.227
+[OH2+]c1ccc2c(c1)cccc2
+8     3.347    -0.631    -0.056
+6     2.074    -0.164    -0.010
+6     1.804     1.221     0.009
+6     0.533     1.650     0.029
+6    -0.580     0.763     0.037
+6    -0.315    -0.629     0.031
+6     1.057    -1.077     0.047
+6    -1.430    -1.494     0.026
+6    -2.715    -1.023    -0.014
+6    -2.957     0.368    -0.067
+6    -1.930     1.226    -0.012
+[O-]c1cccc2c1nccc2
+8     1.648     2.010    -0.021
+6     1.342     0.776    -0.006
+6     2.301    -0.263     0.002
+6     1.937    -1.617     0.012
+6     0.614    -2.013     0.005
+6    -0.427    -1.028    -0.004
+6    -0.055     0.343     0.012
+7    -0.962     1.362     0.025
+6    -2.244     1.076     0.015
+6    -2.717    -0.254    -0.019
+6    -1.826    -1.287    -0.018
+[O-]c1ccc2c(c1)cccc2
+8     3.350     0.642     0.030
+6     2.061     0.180    -0.007
+6     1.818    -1.239    -0.036
+6     0.520    -1.672    -0.020
+6    -0.575    -0.774     0.019
+6    -0.321     0.634    -0.005
+6     1.033     1.088    -0.007
+6    -1.435     1.497    -0.005
+6    -2.695     1.018    -0.021
+6    -2.952    -0.355     0.005
+6    -1.917    -1.234     0.038
+[O-]c1ccc2c([nH+]1)cccc2
+8    -3.222     0.679    -0.024
+6    -2.062     0.175     0.007
+6    -1.810    -1.243     0.043
+6    -0.540    -1.724     0.004
+6     0.595    -0.832    -0.018
+6     0.325     0.552    -0.005
+7    -0.988     0.990    -0.004
+6     1.362     1.497     0.023
+6     2.668     1.061     0.013
+6     2.962    -0.308    -0.012
+6     1.946    -1.237    -0.017
+[O-]c1cc(C)c(c(=O)[nH]1)C#N
+8     3.243     0.059    -0.104
+6     2.011     0.100    -0.010
+6     1.269     1.343     0.059
+6    -0.157     1.307     0.049
+6    -0.963     2.579     0.028
+6    -0.809     0.093     0.026
+6    -0.103    -1.175     0.036
+8    -0.668    -2.263     0.043
+7     1.289    -1.096     0.032
+6    -2.236     0.006    -0.038
+7    -3.385    -0.033    -0.091
+[O-]c1cc(=O)n(c(=O)n1C)C
+8    -2.362    -1.494    -0.056
+6    -1.213    -0.975    -0.033
+6    -0.003    -1.685    -0.048
+6     1.214    -0.989     0.015
+8     2.351    -1.526     0.101
+7     1.166     0.421    -0.033
+6     0.001     1.148    -0.018
+8     0.019     2.391    -0.017
+7    -1.165     0.428     0.015
+6    -2.425     1.163     0.134
+6     2.415     1.184    -0.066
+[O-][n+]1cn(c2c1cccc2)[O-]
+8    -1.491    -2.320    -0.011
+7    -1.107    -1.110     0.002
+6    -1.913    -0.006     0.019
+7    -1.114     1.104     0.004
+6     0.246     0.685    -0.013
+6     0.256    -0.687    -0.001
+6     1.418    -1.419     0.001
+6     2.597    -0.674     0.012
+6     2.578     0.700    -0.001
+6     1.406     1.420    -0.007
+8    -1.511     2.311    -0.003
+[O-][n+]1ccnc2c1cccc2
+8    -1.704     1.951    -0.030
+7    -1.324     0.730     0.015
+6    -2.228    -0.283     0.040
+6    -1.739    -1.625    -0.011
+7    -0.459    -1.954    -0.027
+6     0.432    -0.922     0.003
+6     0.051     0.432     0.015
+6     0.985     1.469     0.008
+6     2.324     1.164    -0.010
+6     2.705    -0.184     0.006
+6     1.819    -1.222     0.004
+[O-][n+]1cccc2c1cccc2
+8    -1.689    -1.936     0.021
+7    -1.321    -0.685     0.008
+6    -2.228     0.308    -0.023
+6    -1.824     1.631    -0.031
+6    -0.524     1.971     0.006
+6     0.451     0.953     0.022
+6     0.040    -0.391     0.013
+6     0.991    -1.437    -0.013
+6     2.317    -1.117    -0.035
+6     2.731     0.226    -0.004
+6     1.835     1.233     0.027
+[O-][n+]1ccc2c(c1)cccc2
+8    -3.250    -0.607    -0.044
+7    -2.024    -0.181     0.012
+6    -1.773     1.172     0.004
+6    -0.516     1.660     0.006
+6     0.603     0.781     0.012
+6     0.346    -0.616     0.018
+6    -1.007    -1.061     0.044
+6     1.435    -1.511     0.008
+6     2.712    -1.017    -0.022
+6     2.960     0.359    -0.024
+6     1.929     1.252    -0.001
+[O-][N+]1=C[N+](=O)C(C1(C)C)(C)C
+8    -2.276     1.170     0.245
+7    -1.109     0.761     0.070
+6    -0.000     1.542    -0.053
+7     1.127     0.758    -0.096
+8     2.313     1.146    -0.168
+6     0.752    -0.715     0.175
+6    -0.752    -0.669    -0.184
+6    -1.095    -0.925    -1.633
+6    -1.631    -1.568     0.705
+6     1.610    -1.577    -0.704
+6     1.048    -0.945     1.622
+[O-][N+]1=C[C@H]2[C@@H](C1)OC(O2)(C)C
+8     2.970     0.634     0.581
+7     1.930     0.129     0.009
+6     1.176     0.675    -0.897
+6     0.025    -0.200    -1.257
+6     0.069    -1.283    -0.177
+6     1.459    -1.223     0.403
+8    -0.872    -0.825     0.766
+6    -1.656     0.231     0.259
+8    -1.238     0.418    -1.099
+6    -3.101    -0.138     0.277
+6    -1.369     1.485     1.050
+[O-]N1C=[N+](C(C1(C)C)(C)C)[O-]
+8    -2.298    -1.159     0.243
+7    -1.091    -0.761     0.075
+6     0.006    -1.545    -0.055
+7     1.097    -0.752    -0.086
+6     0.749     0.680     0.194
+6    -0.760     0.688    -0.187
+6    -1.020     0.918    -1.672
+6    -1.637     1.591     0.657
+6     1.613     1.599    -0.648
+6     1.027     0.883     1.682
+8     2.309    -1.131    -0.212
+[O-]N1C(C)(C)CCCC1(C)C
+8     0.011    -1.991    -0.001
+7     0.012    -0.710    -0.007
+6     1.295    -0.003     0.011
+6     2.303    -0.772    -0.848
+6     1.790     0.056     1.456
+6     1.093     1.382    -0.618
+6    -0.029     2.243    -0.008
+6    -1.107     1.379     0.616
+6    -1.303    -0.028    -0.008
+6    -1.807     0.025    -1.449
+6    -2.263    -0.801     0.857
+[O-]C1=CC(=O)/C/1=C/1\[CH-]C=CN1
+8    -1.875    -2.170    -0.000
+6    -1.697    -0.954     0.003
+6    -2.608     0.201     0.061
+6    -1.447     1.112     0.001
+8    -1.277     2.328    -0.028
+6    -0.538    -0.049    -0.029
+6     0.853    -0.065    -0.033
+6     1.695     1.067     0.013
+6     2.999     0.635     0.042
+6     2.982    -0.773     0.016
+7     1.680    -1.186    -0.031
+[NH3+]c1cccc2c1cccc2
+7     1.732     2.165     0.001
+6     1.358     0.747     0.001
+6     2.323    -0.201    -0.006
+6     1.963    -1.556    -0.005
+6     0.647    -1.928    -0.000
+6    -0.385    -0.955     0.008
+6    -0.029     0.423     0.005
+6    -1.036     1.415     0.006
+6    -2.352     1.073    -0.007
+6    -2.724    -0.279    -0.011
+6    -1.785    -1.263     0.009
+[NH2+]=[P@@H]1[N-]P(=NP(=N1)(Cl)Cl)(Cl)Cl
+7     0.111     3.391    -0.339
+15    -0.003     1.937    -1.052
+7    -1.351     1.151    -0.766
+15    -1.381    -0.188     0.072
+7    -0.015    -0.767     0.609
+15     1.361    -0.212     0.075
+7     1.363     1.169    -0.711
+17     2.620    -0.065     1.623
+17     2.255    -1.625    -1.010
+17    -2.598     0.004     1.634
+17    -2.301    -1.611    -0.980
+[N-]=C=C1S[N-]C2=C1SC=CS2
+7    -3.445     1.709    -0.102
+6    -2.617     0.895    -0.042
+6    -1.531    -0.025     0.002
+16    -1.712    -1.718     0.001
+7    -0.092    -2.065     0.016
+6     0.581    -0.914     0.016
+6    -0.183     0.277     0.040
+16     0.449     1.901     0.123
+6     2.172     1.760    -0.101
+6     2.892     0.621    -0.187
+16     2.315    -1.007     0.016
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+1     2.219     1.192    -0.000
+6     1.249     0.697     0.000
+6     0.083     1.455    -0.000
+6    -1.162     0.819     0.000
+1    -2.070     1.409     0.000
+6    -1.242    -0.575    -0.000
+6    -0.076    -1.333     0.000
+6     1.169    -0.697    -0.000
+1     2.076    -1.288     0.000
+1    -0.139    -2.418    -0.000
+1    -2.212    -1.070    -0.001
+[2H]c1c([2H])[nH+]c(c(c1[2H])[2H])[2H]
+1     1.932     1.147     0.040
+6     1.134     0.668     0.011
+6     1.169    -0.672    -0.018
+1     1.982    -1.124    -0.060
+7     0.027    -1.348     0.014
+6    -1.116    -0.746     0.006
+6    -1.189     0.631    -0.012
+6    -0.025     1.338     0.003
+1    -0.038     2.264     0.005
+1    -2.012     1.063    -0.038
+1    -1.900    -1.244     0.017
+S=c1occc2c1cccc2
+16     2.302    -1.253    -0.002
+6     1.185    -0.085     0.006
+8     1.649     1.201     0.042
+6     0.817     2.316    -0.030
+6    -0.508     2.163    -0.031
+6    -1.097     0.860     0.002
+6    -0.257    -0.267    -0.008
+6    -0.803    -1.562    -0.020
+6    -2.184    -1.711    -0.012
+6    -3.011    -0.625     0.020
+6    -2.483     0.656     0.024
+S=c1[nH]c2c(s1)c(=O)[nH]cn2
+16     3.385     0.139    -0.054
+6     1.751     0.153     0.000
+7     0.929     1.266    -0.019
+6    -0.428     0.990     0.034
+6    -0.692    -0.342     0.080
+16     0.766    -1.275     0.085
+6    -2.019    -0.815    -0.010
+8    -2.395    -1.967    -0.120
+7    -2.964     0.254    -0.009
+6    -2.577     1.579     0.013
+7    -1.330     1.985    -0.005
+Oc1cccc2c1nccc2
+8    -1.668     2.014    -0.009
+6    -1.320     0.697     0.010
+6    -2.274    -0.267     0.025
+6    -1.894    -1.621    -0.003
+6    -0.592    -1.990    -0.016
+6     0.416    -1.011    -0.014
+6     0.050     0.362     0.002
+7     0.945     1.374    -0.010
+6     2.242     1.079     0.002
+6     2.695    -0.262     0.012
+6     1.796    -1.273     0.008
+Oc1cccc2c1cccc2
+8    -1.693    -2.033     0.018
+6    -1.369    -0.706     0.006
+6    -2.321     0.300    -0.027
+6    -1.881     1.644    -0.013
+6    -0.550     1.966     0.015
+6     0.433     0.953     0.011
+6     0.020    -0.407     0.000
+6     1.009    -1.425    -0.007
+6     2.343    -1.101    -0.016
+6     2.748     0.240    -0.004
+6     1.824     1.245     0.011
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+8    -1.512    -2.089    -0.045
+6    -1.354    -0.776    -0.017
+6    -2.293     0.230     0.035
+6    -1.953     1.598     0.048
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+6     1.187     1.349     0.441
+O1BOBO[B-]21OBOBO2
+8     0.859    -0.768     0.951
+5     2.194    -0.723     0.930
+8     2.851     0.061    -0.032
+5     2.094     0.761    -0.967
+8     0.793     0.679    -0.993
+5    -0.000    -0.051     0.009
+8    -0.863    -1.005    -0.682
+5    -2.204    -0.936    -0.708
+8    -2.852     0.065    -0.022
+5    -2.101     0.986     0.739
+8    -0.777     0.944     0.777
+Nc1ncnc2c1cccc2
+7     1.758     2.037     0.008
+6     1.299     0.850     0.007
+7     2.175    -0.204     0.006
+6     1.891    -1.464    -0.015
+7     0.603    -1.842     0.003
+6    -0.408    -0.940    -0.005
+6    -0.093     0.599    -0.009
+6    -1.085     1.550    -0.012
+6    -2.392     1.117    -0.003
+6    -2.753    -0.348     0.008
+6    -1.750    -1.353     0.009
+Nc1nc2occc2c([nH+]1)N
+7     2.882     1.215     0.015
+6     1.679     0.638     0.034
+7     0.601     1.398    -0.004
+6    -0.593     0.813    -0.034
+8    -1.752     1.429    -0.027
+6    -2.764     0.404     0.008
+6    -2.136    -0.820     0.037
+6    -0.761    -0.582     0.030
+6     0.431    -1.375     0.010
+7     1.617    -0.718    -0.028
+7     0.454    -2.736    -0.024
+Nc1nc2[nH]ccc2c([nH+]1)N
+7     2.970     1.049     0.000
+6     1.766     0.483     0.001
+7     0.730     1.298    -0.002
+6    -0.537     0.842    -0.013
+7    -1.670     1.555    -0.015
+6    -2.678     0.682     0.019
+6    -2.198    -0.572    -0.014
+6    -0.814    -0.506     0.033
+6     0.267    -1.335     0.011
+7     1.557    -0.862     0.003
+7     0.010    -2.692    -0.017
+Nc1nc(N)c2c(n1)[nH]cn2
+7    -3.012     0.911     0.006
+6    -1.716     0.488     0.055
+7    -1.551    -0.860    -0.004
+6    -0.288    -1.321     0.053
+7    -0.090    -2.637    -0.057
+6     0.775    -0.431    -0.004
+6     0.464     0.900    -0.034
+7    -0.768     1.450    -0.038
+7     1.671     1.561    -0.020
+6     2.628     0.589     0.022
+7     2.152    -0.617     0.034
+Nc1nc(Cl)c2c(n1)[nH]cn2
+7    -0.729     3.206     0.031
+6    -0.570     1.881    -0.003
+7     0.729     1.436     0.007
+6     0.918     0.134     0.010
+17     2.549    -0.434    -0.012
+6    -0.130    -0.774     0.006
+6    -1.405    -0.195    -0.019
+7    -1.688     1.104    -0.032
+7    -2.287    -1.286    -0.015
+6    -1.467    -2.437     0.015
+7    -0.202    -2.168     0.033
+Nc1cnnc2c1cccc2
+7     1.714    -2.195     0.003
+6     1.327    -0.867    -0.009
+6     2.249     0.195     0.007
+7     1.825     1.468     0.013
+7     0.580     1.803    -0.007
+6    -0.389     0.880    -0.010
+6    -0.056    -0.497    -0.008
+6    -1.071    -1.474    -0.009
+6    -2.382    -1.059     0.014
+6    -2.729     0.287     0.009
+6    -1.753     1.281    -0.005
+Nc1cccc2c1cccc2
+7    -1.906    -2.066     0.010
+6    -1.406    -0.766     0.016
+6    -2.303     0.289    -0.008
+6    -1.887     1.619    -0.015
+6    -0.564     1.921     0.002
+6     0.408     0.891     0.003
+6     0.006    -0.486     0.001
+6     1.055    -1.467    -0.021
+6     2.388    -1.082    -0.012
+6     2.747     0.265     0.013
+6     1.778     1.225     0.009
+Nc1ccc2c(n1)cccc2
+7    -3.301    -0.673    -0.040
+6    -2.036    -0.188     0.006
+6    -1.829     1.221    -0.006
+6    -0.575     1.686     0.018
+6     0.549     0.820     0.013
+6     0.244    -0.566     0.020
+7    -1.035    -1.054     0.032
+6     1.306    -1.481     0.007
+6     2.603    -1.037    -0.018
+6     2.903     0.327    -0.020
+6     1.890     1.232    -0.012
+Nc1ccc2c(c1)cncn2
+7    -3.487     0.680    -0.013
+6    -2.162     0.228     0.020
+6    -1.905    -1.162     0.002
+6    -0.628    -1.632     0.000
+6     0.466    -0.747    -0.009
+6     0.226     0.638    -0.003
+6    -1.104     1.110     0.022
+6     1.386     1.478    -0.042
+7     2.615     0.977     0.021
+6     2.703    -0.374     0.019
+7     1.746    -1.261    -0.016
+Nc1ccc2c(c1)cccc2
+7     3.433    -0.640     0.008
+6     2.119    -0.226     0.019
+6     1.860     1.171    -0.023
+6     0.593     1.652    -0.019
+6    -0.514     0.768    -0.001
+6    -0.278    -0.638    -0.008
+6     1.064    -1.137     0.018
+6    -1.408    -1.500    -0.028
+6    -2.686    -0.994    -0.009
+6    -2.907     0.397     0.023
+6    -1.847     1.254     0.020
+Nc1ccc2c([nH+]1)cccc2
+7     3.301     0.696    -0.014
+6     2.081     0.195    -0.010
+6     1.854    -1.215     0.005
+6     0.592    -1.682     0.013
+6    -0.535    -0.808     0.009
+6    -0.277     0.580     0.006
+7     1.027     1.046     0.004
+6    -1.350     1.479     0.018
+6    -2.653     1.020    -0.004
+6    -2.895    -0.347    -0.018
+6    -1.865    -1.253    -0.009
+Nc1cc(=O)n(c(=O)n1C)C
+7    -2.342     1.681     0.011
+6    -1.223     1.018    -0.003
+6     0.040     1.693    -0.007
+6     1.283     0.935     0.015
+8     2.396     1.434    -0.004
+7     1.131    -0.456    -0.014
+6    -0.068    -1.118    -0.016
+8    -0.134    -2.331    -0.002
+7    -1.230    -0.341    -0.019
+6    -2.529    -1.054     0.019
+6     2.331    -1.310     0.025
+Nc1[nH]c(=O)c2c(n1)[nH]cn2
+7    -3.020    -0.953     0.000
+6    -1.732    -0.569     0.000
+7    -1.504     0.780     0.000
+6    -0.250     1.376    -0.000
+8    -0.155     2.608     0.000
+6     0.789     0.410     0.000
+6     0.471    -0.932    -0.000
+7    -0.772    -1.490    -0.000
+7     1.669    -1.598    -0.000
+6     2.638    -0.637     0.000
+7     2.163     0.584     0.000
+Nc1[nH]c(=O)c2c(n1)[nH]cc2
+7     2.911     1.183     0.108
+6     1.675     0.665    -0.009
+7     1.564    -0.695    -0.008
+6     0.359    -1.390    -0.022
+8     0.372    -2.622    -0.022
+6    -0.808    -0.553    -0.027
+6    -0.576     0.874    -0.072
+7     0.628     1.475    -0.070
+7    -1.783     1.506    -0.030
+6    -2.770     0.558     0.063
+6    -2.247    -0.707     0.097
+Nc1[nH]c(=O)c2c(n1)[nH]c[nH+]2
+7     2.974     1.026    -0.024
+6     1.697     0.622     0.002
+7     1.511    -0.725    -0.007
+6     0.289    -1.383     0.012
+8     0.255    -2.616    -0.020
+6    -0.755    -0.453     0.047
+6    -0.490     0.891     0.030
+7     0.719     1.500     0.024
+7    -1.716     1.538    -0.026
+6    -2.659     0.600    -0.041
+7    -2.134    -0.588     0.014
+Nc1[nH+]ccc2c1cccc2
+7     1.785    -2.032     0.025
+6     1.322    -0.769     0.005
+7     2.270     0.206    -0.025
+6     1.913     1.522    -0.008
+6     0.564     1.908    -0.004
+6    -0.408     0.899     0.002
+6    -0.058    -0.471     0.022
+6    -1.066    -1.448    -0.015
+6    -2.411    -1.057    -0.039
+6    -2.811     0.292     0.013
+6    -1.773     1.252     0.025
+N=c1occc2c1cccc2
+7    -1.675    -2.042     0.066
+6    -1.292    -0.838    -0.004
+8    -2.231     0.171    -0.034
+6    -1.883     1.508    -0.017
+6    -0.610     1.879     0.008
+6     0.452     0.906     0.015
+6     0.117    -0.446    -0.016
+6     1.119    -1.406    -0.041
+6     2.442    -1.029    -0.034
+6     2.777     0.312     0.017
+6     1.802     1.267     0.041
+N=c1ccc2c(o1)cccc2
+7    -3.262     0.670    -0.041
+6    -2.054     0.194    -0.001
+6    -1.841    -1.237     0.018
+6    -0.587    -1.711     0.019
+6     0.548    -0.832     0.003
+6     0.313     0.539     0.008
+8    -0.989     1.024     0.021
+6     1.331     1.472     0.020
+6     2.628     1.016    -0.003
+6     2.905    -0.338    -0.027
+6     1.880    -1.248    -0.017
+N=c1[nH]ncc2c1cccc2
+7     1.588     2.160    -0.011
+6     1.276     0.892    -0.004
+7     2.200    -0.117     0.011
+7     1.945    -1.452     0.002
+6     0.703    -1.803    -0.003
+6    -0.405    -0.883    -0.002
+6    -0.123     0.485     0.004
+6    -1.171     1.394     0.007
+6    -2.475     0.951     0.007
+6    -2.751    -0.404    -0.003
+6    -1.739    -1.320    -0.008
+N=c1[nH]cnc2c1cccc2
+7     1.704    -2.097    -0.032
+6     1.350    -0.878     0.002
+7     2.251     0.207     0.069
+6     1.812     1.519     0.005
+7     0.562     1.858    -0.046
+6    -0.391     0.868    -0.022
+6    -0.068    -0.499    -0.007
+6    -1.082    -1.454    -0.011
+6    -2.405    -1.060     0.014
+6    -2.736     0.294     0.030
+6    -1.747     1.246     0.002
+N=C1OCCc2c1cccc2
+7    -1.640     2.039    -0.128
+6    -1.318     0.803    -0.044
+8    -2.269    -0.162    -0.001
+6    -1.848    -1.464     0.444
+6    -0.613    -1.927    -0.268
+6     0.476    -0.901    -0.143
+6     0.100     0.436    -0.032
+6     1.105     1.404     0.090
+6     2.427     1.034     0.134
+6     2.790    -0.294     0.056
+6     1.814    -1.254    -0.086
+N=C1OC(=C)c2c1cccc2
+7     1.543     2.304    -0.002
+6     1.122     1.115     0.000
+8     1.941     0.001     0.020
+6     1.185    -1.170     0.002
+6     1.922    -2.302    -0.042
+6    -0.232    -0.762     0.013
+6    -0.256     0.630     0.006
+6    -1.441     1.348    -0.013
+6    -2.624     0.645    -0.027
+6    -2.617    -0.738     0.005
+6    -1.444    -1.453     0.031
+N=C1NC(=N)c2c1cccc2
+7    -1.504     2.413    -0.035
+6    -1.182     1.165     0.005
+7    -1.969     0.023     0.028
+6    -1.217    -1.144     0.023
+7    -1.583    -2.370    -0.041
+6     0.190    -0.701     0.020
+6     0.205     0.686     0.017
+6     1.403     1.393     0.009
+6     2.572     0.665    -0.012
+6     2.563    -0.718    -0.016
+6     1.362    -1.424     0.009
+N=C1N=C(c2c1cccc2)N
+7    -1.561     2.363     0.020
+6    -1.186     1.136    -0.011
+7    -1.991     0.003    -0.017
+6    -1.202    -1.099    -0.005
+6     0.220    -0.702    -0.010
+6     0.230     0.691    -0.007
+6     1.417     1.401    -0.002
+6     2.601     0.667     0.007
+6     2.591    -0.718     0.004
+6     1.397    -1.431    -0.003
+7    -1.652    -2.320     0.020
+N=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
+7    -2.536    -0.148    -0.214
+6    -1.319     0.224    -0.214
+6    -0.656     1.350    -0.971
+6     0.796     1.154    -0.593
+6     0.924    -0.378    -0.460
+6    -0.238    -0.491     0.563
+6    -0.603    -1.841     1.110
+6     0.194     0.518     1.640
+6     0.929     1.623     0.840
+6     2.280    -0.840     0.083
+6     0.651    -1.148    -1.749
+N=C1CCCc2c1cccc2
+7     1.578    -2.150     0.028
+6     1.358    -0.879     0.056
+6     2.441     0.173     0.092
+6     1.966     1.506    -0.453
+6     0.712     1.960     0.252
+6    -0.368     0.911     0.126
+6    -0.046    -0.450     0.061
+6    -1.090    -1.395    -0.043
+6    -2.400    -0.995    -0.103
+6    -2.710     0.365    -0.076
+6    -1.702     1.311     0.054
+N=C1C(=O)Nc2c1cccc2
+7    -1.630     2.010     0.101
+6    -1.078     0.848    -0.040
+6    -1.766    -0.492    -0.021
+8    -2.981    -0.703     0.031
+7    -0.774    -1.419    -0.044
+6     0.493    -0.815    -0.039
+6     0.351     0.576    -0.081
+6     1.479     1.383    -0.078
+6     2.730     0.778     0.002
+6     2.841    -0.601     0.089
+6     1.724    -1.429     0.058
+N1C[C@H]2[C@@H](C1)[N@]1[C@@H](C2)CSC1
+7     2.890    -0.614     0.375
+6     2.869     0.622    -0.438
+6     1.382     0.848    -0.654
+6     0.736    -0.554    -0.526
+6     1.887    -1.506    -0.232
+7    -0.181    -0.463     0.619
+6    -0.562     0.941     0.771
+6     0.719     1.678     0.463
+6    -1.699     1.234    -0.207
+16    -2.670    -0.271    -0.328
+6    -1.363    -1.284     0.541
+N1C[C@@H]2[C@H](C1)[N@@]1[C@H](C2)CSC1
+7     2.947     0.847     0.046
+6     2.689    -0.581     0.303
+6     1.501    -0.867    -0.610
+6     0.703     0.437    -0.538
+6     1.714     1.555    -0.356
+7    -0.095     0.210     0.678
+6    -0.601    -1.173     0.582
+6     0.542    -1.951    -0.073
+6    -1.927    -1.168    -0.206
+16    -2.524     0.529    -0.303
+6    -1.207     1.103     0.865
+N1CCc2c(CC1)cccc2
+7    -2.791    -0.027     0.118
+6    -2.125     1.246     0.354
+6    -0.917     1.472    -0.565
+6     0.325     0.677    -0.229
+6     0.365    -0.714    -0.249
+6    -0.869    -1.566    -0.469
+6    -2.029    -1.212     0.496
+6     1.583    -1.350    -0.040
+6     2.749    -0.641     0.201
+6     2.685     0.737     0.294
+6     1.487     1.381     0.069
+N#Cc1csc2c1CCCC2
+7     3.403     1.349     0.044
+6     2.479     0.698    -0.020
+6     1.301    -0.097    -0.054
+6     1.325    -1.467    -0.061
+16    -0.280    -2.097     0.030
+6    -0.961    -0.508     0.033
+6    -0.021     0.459    -0.022
+6    -0.355     1.914    -0.094
+6    -1.812     2.144     0.273
+6    -2.740     1.139    -0.292
+6    -2.438    -0.259     0.106
+N#Cc1cnn2c1nccc2
+7     3.474     0.958    -0.009
+6     2.461     0.394     0.007
+6     1.226    -0.308     0.016
+6     1.029    -1.702     0.002
+7    -0.273    -1.987    -0.009
+7    -0.923    -0.810     0.001
+6    -0.038     0.239     0.000
+7    -0.471     1.520    -0.004
+6    -1.758     1.735    -0.001
+6    -2.752     0.633     0.004
+6    -2.277    -0.619    -0.002
+N#Cc1cnc(c(c1)C#N)N
+7    -3.861    -0.863     0.245
+6    -2.779    -0.539     0.021
+6    -1.448    -0.061    -0.178
+6    -1.195     1.347    -0.209
+7     0.024     1.851    -0.024
+6     1.072     1.011     0.051
+6     0.918    -0.404    -0.070
+6    -0.369    -0.940    -0.131
+6     2.075    -1.240    -0.020
+7     3.045    -1.850     0.022
+7     2.272     1.570     0.218
+N#Cc1cccc(c1N)C#N
+7     3.355     1.132     0.042
+6     2.439     0.456    -0.013
+6     1.212    -0.293    -0.050
+6     1.190    -1.690    -0.080
+6    -0.035    -2.335     0.020
+6    -1.239    -1.638     0.064
+6    -1.193    -0.241     0.039
+6     0.017     0.463     0.009
+7     0.052     1.825     0.004
+6    -2.420     0.512     0.003
+7    -3.381     1.130    -0.040
+N#Cc1ccc2c(c1)cc[nH]2
+7     3.974    -0.475     0.015
+6     2.850    -0.266     0.013
+6     1.442     0.034    -0.006
+6     1.037     1.383     0.002
+6    -0.300     1.703    -0.007
+6    -1.225     0.675    -0.015
+6    -0.834    -0.698    -0.025
+6     0.522    -1.006    -0.026
+6    -2.037    -1.488     0.006
+6    -3.066    -0.594     0.024
+7    -2.592     0.695     0.014
+N#Cc1ccc2c(c1)[nH]cn2
+7     3.990     0.433     0.007
+6     2.875     0.253     0.005
+6     1.453    -0.027     0.002
+6     1.044    -1.379    -0.011
+6    -0.292    -1.710    -0.008
+6    -1.219    -0.670     0.006
+6    -0.784     0.660    -0.004
+6     0.557     1.016    -0.005
+7    -1.945     1.428    -0.011
+6    -2.989     0.531     0.010
+7    -2.599    -0.725     0.009
+N#Cc1cc2c([nH]1)cccc2
+7    -4.083    -0.011    -0.002
+6    -2.943     0.003     0.008
+6    -1.519    -0.059     0.018
+6    -0.733    -1.171     0.021
+6     0.620    -0.731    -0.014
+6     0.598     0.672    -0.034
+7    -0.728     1.089    -0.022
+6     1.781     1.414     0.018
+6     2.965     0.721     0.030
+6     3.000    -0.683    -0.012
+6     1.842    -1.422    -0.007
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+Cn1nc(c2c1cccc2)Cl
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+7    -0.262    -1.672    -0.024
+7     1.064    -1.370    -0.005
+6     1.119    -0.057    -0.012
+6    -0.151     0.551    -0.041
+6    -1.031    -0.541    -0.041
+6    -2.410    -0.360    -0.012
+6    -2.878     0.923     0.046
+6    -2.009     2.037     0.032
+6    -0.654     1.864    -0.036
+17     2.634     0.740     0.018
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+7    -1.679    -0.361     0.000
+6    -1.116    -1.617     0.004
+7     0.165    -1.857     0.004
+6     0.919    -0.738     0.003
+6     0.482     0.572     0.023
+6    -0.913     0.830     0.006
+8    -1.474     1.921    -0.012
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+7     2.268    -0.711    -0.016
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+7    -1.641    -0.379     0.014
+6    -1.065    -1.632     0.075
+7     0.218    -1.860     0.049
+6     0.975    -0.726    -0.012
+6     0.522     0.583     0.039
+6    -0.881     0.813     0.035
+8    -1.457     1.901     0.026
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+7     2.327    -0.703    -0.074
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+7     1.343    -1.055    -0.079
+6     1.975     0.244    -0.010
+6     1.096     1.174     0.239
+6    -0.215     0.711     0.006
+6    -0.058    -0.684     0.019
+6    -1.186    -1.494     0.027
+6    -2.428    -0.892     0.002
+6    -2.559     0.479    -0.029
+6    -1.474     1.295    -0.027
+6     1.351     2.702    -0.117
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+7    -1.154     0.661     0.013
+6    -1.788    -0.557     0.029
+6    -3.271    -0.636    -0.038
+6    -0.830    -1.560     0.017
+6     0.456    -0.926    -0.007
+6     0.218     0.460    -0.007
+6     1.259     1.391     0.006
+6     2.525     0.914    -0.006
+6     2.794    -0.453    -0.010
+6     1.771    -1.374     0.001
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+7    -0.161     0.898     0.009
+6     0.553    -0.233    -0.002
+35     2.387    -0.160    -0.008
+6    -0.204    -1.373     0.010
+6    -1.569    -0.860     0.057
+6    -1.477     0.531     0.047
+6    -2.716     1.274     0.023
+6    -3.860     0.631    -0.054
+6    -3.940    -0.735    -0.040
+6    -2.822    -1.493     0.004
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+6     1.727    -0.438    -0.003
+8     2.950    -0.607    -0.037
+7     0.778    -1.443     0.028
+6    -0.506    -0.866     0.026
+6    -0.307     0.514     0.013
+6    -1.369     1.391     0.002
+6    -2.657     0.877    -0.020
+6    -2.866    -0.514    -0.023
+6    -1.780    -1.414     0.003
+Cn1c(=N)sc2c1cccc2
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+7     0.897     1.014     0.000
+6     1.790    -0.044    -0.017
+7     3.061     0.146    -0.070
+16     0.930    -1.585     0.029
+6    -0.616    -0.752     0.010
+6    -0.448     0.646     0.003
+6    -1.540     1.494     0.003
+6    -2.810     0.925    -0.020
+6    -2.985    -0.459    -0.026
+6    -1.883    -1.313    -0.004
+Cn1c(=N)[nH]c2c1cccc2
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+7    -1.097     0.758     0.029
+6    -1.779    -0.408     0.014
+7    -3.040    -0.707     0.086
+7    -0.827    -1.436    -0.081
+6     0.467    -0.864    -0.036
+6     0.280     0.508     0.002
+6     1.344     1.383     0.019
+6     2.603     0.843     0.033
+6     2.796    -0.529     0.027
+6     1.744    -1.414    -0.014
+Clc1nc[n+]2c(c1)C=CO[BH2-]2
+17    -3.259     0.383     0.008
+6    -1.582    -0.017     0.016
+7    -1.302    -1.325     0.083
+6    -0.019    -1.613     0.059
+7     0.984    -0.744    -0.049
+6     0.698     0.596    -0.075
+6    -0.654     0.973    -0.026
+6     1.764     1.520    -0.124
+6     3.055     1.125     0.085
+8     3.363    -0.154     0.238
+5     2.500    -1.216    -0.351
+Clc1nc(Cl)c2c(n1)[nH]cn2
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+6     1.454     0.139    -0.011
+7     0.778    -1.007     0.001
+6    -0.544    -0.910    -0.006
+17    -1.434    -2.383    -0.005
+6    -1.174     0.312    -0.014
+6    -0.320     1.412    -0.033
+7     1.011     1.380    -0.043
+7    -1.131     2.506    -0.004
+6    -2.416     2.018     0.036
+7    -2.494     0.717     0.032
+Clc1cnc2c(n1)cccc2
+17     3.145     0.387     0.011
+6     1.471    -0.074    -0.021
+6     1.097    -1.453    -0.032
+7    -0.173    -1.791     0.010
+6    -1.101    -0.792     0.008
+6    -0.705     0.567    -0.007
+7     0.618     0.902    -0.001
+6    -1.675     1.594    -0.003
+6    -3.000     1.259    -0.005
+6    -3.408    -0.097     0.003
+6    -2.482    -1.109     0.014
+Clc1ccnc2c1cccc2
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+6     1.176     0.203    -0.010
+6     1.453     1.535    -0.011
+6     0.370     2.438    -0.018
+7    -0.907     2.092    -0.002
+6    -1.184     0.751     0.012
+6    -0.182    -0.258    -0.010
+6    -0.554    -1.633    -0.036
+6    -1.872    -1.991    -0.022
+6    -2.886    -0.996     0.014
+6    -2.556     0.332     0.036
+Clc1cccc2c1nccc2
+17    -2.372     0.965    -0.006
+6    -1.123    -0.234     0.005
+6    -1.456    -1.551     0.001
+6    -0.457    -2.525    -0.004
+6     0.857    -2.157     0.006
+6     1.227    -0.802     0.001
+6     0.223     0.190     0.006
+7     0.486     1.523     0.018
+6     1.746     1.868    -0.002
+6     2.824     0.972    -0.009
+6     2.593    -0.386    -0.009
+Clc1cccc2c1cccc2
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+6     1.148     0.181     0.009
+6     1.531     1.506     0.006
+6     0.538     2.512     0.010
+6    -0.780     2.161     0.000
+6    -1.192     0.812    -0.004
+6    -0.206    -0.215     0.009
+6    -0.628    -1.569     0.024
+6    -1.952    -1.881     0.017
+6    -2.948    -0.872    -0.013
+6    -2.558     0.444    -0.024
+Clc1ccc2c(n1)nccc2
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+6     1.508     0.066    -0.013
+6     1.218     1.464     0.013
+6    -0.099     1.861     0.002
+6    -1.113     0.876    -0.001
+6    -0.706    -0.462    -0.001
+7     0.594    -0.859    -0.003
+7    -1.597    -1.476    -0.002
+6    -2.867    -1.236     0.008
+6    -3.380     0.133     0.009
+6    -2.483     1.145    -0.016
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+6     1.478    -0.100    -0.003
+6     1.187    -1.493    -0.019
+6    -0.146    -1.836     0.006
+6    -1.142    -0.830     0.009
+6    -0.719     0.526     0.012
+7     0.611     0.869     0.024
+6    -1.681     1.561     0.001
+6    -3.024     1.244    -0.022
+6    -3.454    -0.107    -0.010
+6    -2.531    -1.127     0.010
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+17    -3.223    -0.151    -0.036
+6    -1.528     0.198     0.032
+6    -1.041     1.525     0.045
+6     0.352     1.679     0.014
+6     1.131     0.549     0.004
+6     0.504    -0.699     0.023
+7    -0.817    -0.901     0.046
+7     1.448    -1.651     0.015
+7     2.707    -1.047    -0.021
+6     2.521     0.244    -0.020
+6     3.682     1.145    -0.037
+Clc1ccc2c(c1)nccn2
+17    -3.248     0.344     0.009
+6    -1.553    -0.076    -0.009
+6    -1.201    -1.413    -0.011
+6     0.128    -1.775    -0.011
+6     1.110    -0.775    -0.001
+6     0.734     0.580    -0.008
+6    -0.622     0.919    -0.001
+7     1.675     1.583    -0.015
+6     2.900     1.196     0.002
+6     3.286    -0.170     0.020
+7     2.444    -1.154     0.008
+Clc1ccc2c(c1)nccc2
+17     3.224     0.365     0.009
+6     1.541    -0.046    -0.007
+6     1.210    -1.425     0.007
+6    -0.087    -1.807    -0.003
+6    -1.120    -0.845    -0.015
+6    -0.777     0.538    -0.022
+6     0.589     0.944    -0.021
+7    -1.719     1.520     0.001
+6    -2.975     1.152     0.016
+6    -3.412    -0.188     0.014
+6    -2.482    -1.174     0.003
+Clc1ccc2c(c1)cccn2
+17    -3.268     0.334    -0.043
+6    -1.555    -0.050     0.027
+6    -1.198    -1.396     0.023
+6     0.127    -1.721     0.035
+6     1.123    -0.719     0.025
+6     0.745     0.646     0.067
+6    -0.653     0.958     0.058
+6     1.775     1.620     0.038
+6     3.072     1.184    -0.046
+6     3.374    -0.206    -0.073
+7     2.432    -1.118    -0.024
+Clc1ccc2c(c1)cccc2
+17     3.243     0.367     0.011
+6     1.545    -0.052    -0.018
+6     1.231    -1.417    -0.021
+6    -0.103    -1.737    -0.009
+6    -1.123    -0.777     0.008
+6    -0.789     0.603     0.006
+6     0.596     0.964    -0.013
+6    -1.838     1.557    -0.004
+6    -3.137     1.146    -0.011
+6    -3.468    -0.219     0.008
+6    -2.487    -1.150     0.020
+Clc1ccc2c(c1)cc(o2)C
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+6     1.666    -0.020     0.003
+6     1.314    -1.367    -0.003
+6    -0.016    -1.734     0.010
+6    -0.937    -0.711     0.022
+6    -0.603     0.639     0.031
+6     0.745     1.006     0.020
+6    -1.866     1.333     0.026
+6    -2.844     0.400    -0.012
+8    -2.310    -0.866    -0.001
+6    -4.328     0.479    -0.047
+Clc1ccc2c(c1)[nH]c(=O)[nH]2
+17     3.403    -0.483    -0.007
+6     1.741     0.033     0.005
+6     1.459     1.384     0.011
+6     0.153     1.828     0.016
+6    -0.857     0.887    -0.005
+6    -0.546    -0.484    -0.001
+6     0.755    -0.935     0.009
+7    -1.740    -1.166     0.010
+6    -2.788    -0.298    -0.006
+8    -3.988    -0.576     0.005
+7    -2.249     0.975    -0.022
+Clc1ccc2c(c1)[nH+]ccc2
+17     3.237     0.384    -0.007
+6     1.565    -0.058     0.002
+6     1.238    -1.426     0.010
+6    -0.066    -1.802     0.011
+6    -1.115    -0.841    -0.000
+6    -0.757     0.520     0.004
+6     0.594     0.916    -0.001
+7    -1.732     1.485     0.021
+6    -3.025     1.158     0.001
+6    -3.453    -0.138    -0.032
+6    -2.516    -1.195     0.001
+Clc1ccc2c(c1)CCC2=O
+17    -3.356     0.079    -0.001
+6    -1.614    -0.088    -0.006
+6    -1.079    -1.373     0.001
+6     0.286    -1.513     0.007
+6     1.085    -0.384    -0.002
+6     0.532     0.889     0.003
+6    -0.841     1.050    -0.002
+6     1.607     1.951     0.029
+6     2.965     1.180    -0.027
+6     2.546    -0.298    -0.016
+8     3.317    -1.236     0.012
+Clc1cc2O[BH2-]Oc2cc1Cl
+17    -2.268     1.589    -0.001
+6    -0.783     0.694     0.022
+6     0.420     1.429     0.040
+6     1.602     0.704     0.036
+8     2.887     1.182    -0.008
+5     3.708    -0.022    -0.255
+8     2.872    -1.189     0.095
+6     1.583    -0.702     0.066
+6     0.408    -1.423     0.075
+6    -0.797    -0.692     0.023
+17    -2.285    -1.582    -0.050
+Clc1cc(Cl)c(c(c1Cl)Cl)Cl
+17     2.684    -2.020    -0.010
+6     1.162    -1.097    -0.031
+6    -0.004    -1.816    -0.048
+6    -1.201    -1.128     0.001
+17    -2.664    -2.028     0.034
+6    -1.200     0.263    -0.064
+6    -0.042     0.981    -0.007
+6     1.184     0.307    -0.029
+17     2.703     1.096     0.046
+17     0.010     2.682    -0.013
+17    -2.698     1.113     0.003
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+6     1.396    -0.097    -0.018
+6     0.880     1.199    -0.013
+6    -0.484     1.426    -0.005
+6    -1.089     2.804    -0.019
+6    -1.264     0.282     0.003
+6    -0.775    -1.021    -0.025
+6     0.605    -1.232    -0.035
+6    -1.954    -1.858    -0.021
+6    -3.045    -1.035     0.029
+8    -2.637     0.284     0.033
+Clc1c(O)cc(c(c1Cl)Cl)Cl
+17    -3.075    -0.158     0.011
+6    -1.374    -0.424     0.027
+6    -0.924    -1.753    -0.004
+8    -1.845    -2.716    -0.100
+6     0.462    -1.974     0.035
+6     1.347    -0.908     0.044
+6     0.884     0.407     0.028
+6    -0.489     0.643     0.035
+17    -1.089     2.256     0.014
+17     1.989     1.720    -0.057
+17     3.039    -1.234     0.021
+Cl[PH+]1N=P(Cl)(Cl)[N-]P(=N1)(Cl)Cl
+17     0.319     3.337     0.107
+15     0.088     1.602     1.102
+7    -1.320     0.971     0.725
+15    -1.418    -0.404    -0.037
+17    -2.508    -0.140    -1.686
+17    -2.596    -1.633     1.003
+7    -0.088    -1.178    -0.407
+15     1.331    -0.586    -0.028
+7     1.397     0.741     0.819
+17     2.400    -1.968     0.921
+17     2.388    -0.342    -1.699
+ClP1=NP(=NP(=N1)(Cl)Cl)(Cl)Cl
+17    -0.391     3.506     0.099
+15    -0.077     1.684     0.888
+7    -1.378     0.814     0.612
+15    -1.297    -0.583    -0.116
+7     0.098    -1.054    -0.702
+15     1.409    -0.336    -0.178
+7     1.298     1.168     0.284
+17     2.804    -0.482    -1.570
+17     2.194    -1.436     1.313
+17    -1.983    -1.992     1.123
+17    -2.661    -0.629    -1.560
+ClC1=CCOc2c1cccc2
+17     2.487     0.960    -0.064
+6     1.197    -0.193     0.038
+6     1.470    -1.482     0.080
+6     0.384    -2.493     0.177
+8    -0.916    -2.003    -0.158
+6    -1.183    -0.664    -0.032
+6    -0.180     0.297     0.048
+6    -0.556     1.638     0.096
+6    -1.882     2.002     0.070
+6    -2.851     1.030    -0.019
+6    -2.519    -0.301    -0.059
+Cl/C=C/[I+]c1ccc(cc1)C
+17     3.366     2.370     0.208
+6     2.535     0.948    -0.389
+6     1.651     0.416     0.442
+53     0.524    -1.274    -0.057
+6    -1.314    -0.240    -0.062
+6    -1.559     0.655    -1.081
+6    -2.722     1.404    -1.028
+6    -3.636     1.264     0.014
+6    -3.363     0.316     1.010
+6    -2.208    -0.438     0.984
+6    -4.852     2.138     0.092
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+6    -1.803     2.215    -0.098
+6    -1.332     0.788     0.001
+7    -2.288    -0.118     0.027
+6    -1.949    -1.448     0.057
+6    -0.646    -1.894    -0.023
+6     0.403    -0.915    -0.016
+6     0.046     0.450     0.021
+6     1.069     1.427     0.069
+6     2.377     1.058     0.048
+6     2.732    -0.285    -0.029
+6     1.771    -1.258    -0.062
+Cc1n[nH]c2c1N=CCCN2
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+6     1.741     0.400    -0.013
+7     2.238    -0.824     0.051
+7     1.121    -1.661     0.057
+6    -0.045    -0.953    -0.008
+6     0.320     0.398    -0.063
+7    -0.409     1.576    -0.184
+6    -1.673     1.662    -0.047
+6    -2.513     0.522     0.514
+6    -2.436    -0.744    -0.344
+7    -1.264    -1.556     0.002
+Cc1n[nH]c2c1CCC(=O)N2
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+6    -2.041     0.320    -0.041
+7    -2.331    -0.972     0.053
+7    -1.123    -1.628     0.097
+6    -0.109    -0.719     0.014
+6    -0.629     0.517    -0.074
+6     0.260     1.719    -0.169
+6     1.611     1.327     0.462
+6     2.148     0.004     0.028
+8     3.352    -0.191    -0.186
+7     1.252    -1.023    -0.048
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+6    -2.052     0.243    -0.002
+6    -1.777    -1.175     0.035
+7    -0.569    -1.680     0.038
+6     0.465    -0.772     0.001
+6     0.217     0.620     0.018
+7    -1.069     1.111     0.010
+6     1.301     1.529     0.039
+6     2.587     1.045     0.010
+6     2.834    -0.339    -0.046
+6     1.796    -1.239    -0.045
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+6    -0.049    -1.664     0.365
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+6    -2.497    -0.512    -0.104
+15    -1.032     0.459    -0.000
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+6     2.668     0.500     0.675
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+6     1.847     0.522    -0.125
+6     0.581     0.186     0.176
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+8    -1.244    -1.210    -0.131
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+8    -2.854     0.286    -0.490
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+53     1.871    -0.633    -0.000
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+7    -0.404    -2.162    -0.000
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+7    -0.021    -0.871    -0.035
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+6    -2.519    -0.773    -0.534
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+6     2.253    -0.737     1.082
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+6     4.360    -0.039     0.147
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+6    -1.248     0.663     0.991
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+6    -2.040    -0.071    -0.092
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+6    -2.455    -1.039    -0.012
+6    -2.745     0.317     0.002
+6    -1.745     1.241    -0.004
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+6    -0.611     2.633     0.004
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+6    -0.061     1.034    -0.075
+6     2.380     1.955    -0.106
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+8     4.139    -1.205     0.038
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+6    -0.517     1.478    -0.046
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+6     3.738     1.140    -0.004
+8     3.402    -0.199     0.031
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+6    -1.259    -1.394     0.015
+6    -2.420    -0.691    -0.013
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+6    -1.228     1.385    -0.015
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+6     1.256    -1.412    -0.006
+6     0.066    -0.673     0.003
+6     0.115     0.725    -0.003
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+7    -2.268     0.676    -0.007
+7    -2.349    -0.693     0.006
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+6    -1.211    -1.353     0.014
+7    -2.346    -0.659     0.055
+6    -2.363     0.722     0.001
+6    -1.198     1.414    -0.044
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+6    -2.472     0.676     0.025
+6    -1.286     1.364    -0.016
+6    -0.063     0.700    -0.036
+6    -0.072    -0.707    -0.043
+6    -1.273    -1.407     0.006
+7     1.183    -1.330    -0.044
+7     2.342    -0.623     0.046
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+6     2.470     0.730     0.005
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+6     0.052     0.732    -0.010
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+7    -1.132    -1.340    -0.014
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+7    -2.390     0.627     0.024
+6    -1.247     1.356    -0.008
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+6     1.245     1.382    -0.015
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+7    -1.176    -1.400     0.006
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+7    -1.179     1.413     0.026
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+7    -1.190    -1.311    -0.019
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+6    -2.389     0.717     0.023
+6    -1.222     1.418     0.010
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+6    -2.808    -0.485    -0.043
+6    -1.725    -1.342     0.092
+6    -0.436    -0.817     0.143
+6    -0.249     0.558     0.031
+6    -1.332     1.402    -0.187
+16     1.389     1.176     0.238
+7     2.338    -0.090    -0.447
+6     1.917    -1.303    -0.277
+7     0.702    -1.651     0.272
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+6     1.260     1.368     0.000
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+6    -1.172    -1.424    -0.019
+7    -2.329    -0.837     0.015
+5    -2.481     0.795     0.022
+8    -1.086     1.352    -0.018
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+6    -2.455     0.670    -0.015
+6    -1.288     1.388    -0.079
+6    -0.053     0.716    -0.041
+6    -0.057    -0.697     0.036
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+7     2.316    -0.739    -0.116
+6     2.356     0.693     0.350
+7     1.158     1.363    -0.118
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+6     2.457     0.684     0.221
+6     1.254     1.410     0.023
+6     0.072     0.742    -0.144
+6     0.041    -0.682    -0.146
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+6    -1.182    -1.339    -0.113
+7    -2.326    -0.746     0.135
+6    -2.383     0.725     0.372
+6    -1.249     1.451    -0.369
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+6     2.494     0.641    -0.154
+6     1.325     1.363    -0.032
+6     0.115     0.712     0.136
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+6    -1.252    -1.334     0.152
+7    -2.330    -0.696    -0.123
+7    -2.211     0.678    -0.344
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+6    -2.499    -0.627     0.064
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+6    -0.095    -0.727    -0.124
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+6    -2.404    -0.725    -0.079
+6    -1.228    -1.399    -0.021
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+7    -0.004     0.665     0.030
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+6    -1.940     1.264    -0.010
+6    -0.587     1.589     0.023
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+6    -0.559    -1.599     0.022
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+6     1.869     1.157    -0.004
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+6    -2.522    -0.004     0.012
+6    -1.924    -1.259     0.016
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+6     0.523     0.736    -0.026
+6    -0.582     1.586    -0.008
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+6     1.894    -1.142    -0.002
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+6    -2.688    -0.008     0.015
+6    -1.874     1.136     0.013
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+6    -2.402    -0.716     0.002
+6    -1.244    -1.391     0.009
+6    -0.009    -0.706    -0.009
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+6    -1.247     1.402    -0.000
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+6     1.213    -1.411    -0.004
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+6     1.274    -1.452    -0.055
+6     0.020    -0.801    -0.014
+6    -0.015     0.612    -0.017
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+7    -1.147     1.345    -0.035
+6    -2.313     0.698    -0.008
+6    -2.391    -0.735     0.031
+6    -1.248    -1.473     0.038
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+6    -3.792    -0.614     0.045
+7    -2.788    -1.504    -0.004
+6    -1.674    -0.708    -0.036
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+7    -1.246     1.684    -0.013
+6     0.084     1.407    -0.029
+6     0.527     0.113    -0.049
+6    -0.329    -0.993    -0.050
+35     2.412    -0.136     0.015
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+7    -1.505     1.370    -0.013
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+7    -0.711    -0.686     0.029
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+6     1.820     0.150    -0.000
+7     0.882     1.090     0.015
+6     3.248     0.603    -0.005
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+6    -2.406    -0.726    -0.022
+6    -1.201    -1.399    -0.081
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+6    -0.025     0.766     0.001
+6    -1.275     1.417     0.037
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+6     2.402     0.728    -0.028
+6     2.308    -0.678     0.054
+7     1.186    -1.363     0.042
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+34    -2.445     0.002     0.001
+6    -0.616     0.001    -0.004
+7     0.204     1.085    -0.018
+6     1.523     0.690    -0.003
+6     1.534    -0.694     0.001
+7     0.196    -1.104     0.014
+6     2.704    -1.421    -0.011
+6     3.882    -0.701    -0.007
+6     3.876     0.706     0.012
+6     2.705     1.428     0.011
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+8    -2.225    -1.313    -0.016
+7    -1.440    -0.324     0.001
+7    -1.867     0.914     0.019
+7    -0.732     1.687     0.008
+6     0.410     0.913    -0.013
+6    -0.042    -0.395    -0.011
+6     0.793    -1.496     0.012
+6     2.127    -1.217     0.018
+6     2.607     0.102    -0.008
+6     1.779     1.187    -0.011
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+8    -3.144     0.005    -0.020
+6    -1.894     0.020     0.012
+7    -1.089    -1.101     0.009
+6     0.252    -0.699     0.003
+6     0.270     0.690     0.006
+7    -1.082     1.086     0.004
+6     1.431     1.430     0.014
+6     2.626     0.695    -0.021
+6     2.605    -0.695    -0.006
+6     1.430    -1.428     0.004
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+8    -3.176    -0.033    -0.031
+6    -1.920     0.047     0.006
+7    -1.067    -1.058     0.025
+6     0.218    -0.673     0.012
+7     0.240     0.714     0.003
+6    -1.085     1.170     0.017
+6     1.430     1.374     0.007
+6     2.593     0.663    -0.012
+6     2.573    -0.731    -0.021
+6     1.388    -1.405     0.002
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+8    -2.253    -1.308    -0.018
+7    -1.436    -0.319     0.019
+7    -1.844     0.933     0.001
+7    -0.720     1.682    -0.012
+6     0.394     0.907     0.003
+6    -0.052    -0.409     0.016
+6     0.801    -1.509     0.008
+6     2.136    -1.225    -0.010
+6     2.611     0.112    -0.007
+6     1.777     1.189     0.002
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+8    -2.392     1.257    -0.022
+6    -1.249     0.814    -0.042
+6    -0.026     1.510     0.124
+6     1.215     0.839    -0.040
+8     2.335     1.351    -0.022
+8     1.197    -0.516    -0.296
+6     0.022    -1.236     0.063
+8    -1.151    -0.542    -0.348
+6    -0.012    -1.475     1.559
+6     0.064    -2.516    -0.747
+[O-]C1=CC(=O)CC(C1)(C)C
+8     1.635    -2.209    -0.028
+6     0.956    -1.143     0.091
+6     1.514     0.131    -0.070
+6     0.742     1.285     0.077
+8     1.197     2.458    -0.021
+6    -0.726     1.156     0.443
+6    -1.398    -0.125    -0.001
+6    -0.516    -1.292     0.402
+6    -2.780    -0.238     0.646
+6    -1.564    -0.106    -1.521
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+7    -1.812    -1.921    -0.015
+6    -1.196    -0.753     0.001
+7    -1.927     0.401     0.039
+6    -1.370     1.640    -0.005
+7    -0.081     1.895    -0.034
+6     0.669     0.768     0.001
+6     0.199    -0.543    -0.001
+7     1.249    -1.433    -0.011
+6     2.327    -0.665     0.005
+7     2.031     0.674     0.021
+[NH2+]=[B-]1[C@@H]2CCC[C@H]1CCC2
+7    -2.593     0.310     0.009
+5    -1.183     0.183    -0.012
+6    -0.308     0.047     1.291
+6     0.756     1.151     1.323
+6     1.553     1.326     0.038
+6     0.704     1.273    -1.232
+6    -0.293     0.095    -1.305
+6     0.372    -1.297    -1.327
+6     1.019    -1.741    -0.024
+6     0.287    -1.380     1.237
+[NH2+]=[B-]1OC(C(O1)(C)C)(C)C
+7     2.870     0.014    -0.011
+5     1.447     0.049     0.027
+8     0.666     1.132    -0.291
+6    -0.709     0.768     0.014
+6    -0.666    -0.791    -0.024
+8     0.708    -1.072     0.359
+6    -0.864    -1.366    -1.418
+6    -1.597    -1.480     0.957
+6    -1.615     1.408    -1.024
+6    -1.028     1.321     1.395
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+5    -1.656    -0.398    -0.009
+7    -1.980     0.986     0.003
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+6    -0.096    -0.464    -0.046
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+6     2.201    -1.184     0.008
+6     2.628     0.130     0.035
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+6    -2.418     0.710     0.315
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+6     1.304     1.375    -0.064
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+6    -1.989    -1.011    -1.156
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+6     2.502     0.087    -1.098
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+6    -1.882     1.393     0.006
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+6    -0.873     0.740    -0.141
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+7     0.967    -1.563    -0.003
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+7    -2.480     0.477     0.029
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+6    -0.749    -0.709     0.001
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+6    -0.894    -0.612    -0.046
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+7    -2.734     0.720     0.061
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+7    -1.125     1.536     0.014
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+6    -0.807    -0.629    -0.000
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+17    -2.711     1.233    -0.034
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+6    -1.189     0.718     0.019
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+6    -1.550     0.768     0.058
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+7     0.278    -1.352    -0.442
+6    -0.958    -0.728    -0.138
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+6    -2.136    -1.353     0.242
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+8    -0.532     1.186    -0.633
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+6     1.804     1.421     0.118
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+7    -1.360     0.364     1.459
+15    -0.006     0.519     2.316
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+7    -0.014    -0.082    -0.849
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+17    -2.553     1.299    -1.022
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+6    -0.411    -1.128     0.242
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+6    -1.263     1.801     1.313
+ClC1=CC(=C)C(=O)C(=C1)Cl
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+6     2.403    -0.736    -0.078
+6     2.471     0.657    -0.137
+6     1.299     1.409    -0.043
+C1=CCc2c(C1)cccc2
+6     2.487     0.653     0.074
+6     2.479    -0.655     0.079
+6     1.250    -1.516    -0.057
+6    -0.030    -0.696    -0.060
+6    -0.024     0.694    -0.061
+6     1.259     1.511    -0.064
+6    -1.256     1.387    -0.004
+6    -2.448     0.697     0.056
+6    -2.452    -0.685     0.045
+6    -1.264    -1.391    -0.008
+C1=CC=[B-]2[N+](=C1)C=CC=C2
+6     2.373    -0.733    -0.041
+6     2.471     0.658     0.020
+6     1.375     1.423     0.055
+5     0.008     0.785     0.005
+7    -0.019    -0.668     0.015
+6     1.182    -1.353    -0.035
+6    -1.211    -1.376     0.024
+6    -2.390    -0.732     0.032
+6    -2.465     0.697    -0.015
+6    -1.320     1.487    -0.063
+C#Cc1cccc(c1)C#C
+6     3.451     1.359     0.048
+6     2.444     0.732    -0.012
+6     1.206     0.001    -0.034
+6     1.197    -1.397    -0.027
+6    -0.002    -2.097     0.009
+6    -1.200    -1.394     0.040
+6    -1.205     0.003     0.006
+6     0.001     0.698    -0.032
+6    -2.442     0.734     0.003
+6    -3.450     1.360     0.000
+C#Cc1ccc(cc1)C#C
+6    -4.031    -0.001     0.007
+6    -2.837     0.004    -0.006
+6    -1.399     0.002    -0.008
+6    -0.693     1.214    -0.001
+6     0.699     1.218     0.001
+6     1.399    -0.002     0.008
+6     0.693    -1.214     0.001
+6    -0.699    -1.218    -0.001
+6     2.837    -0.004     0.006
+6     4.031     0.001    -0.007
+C#Cc1c[nH]c(=O)[nH]c1=O
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+6     2.381    -0.497     0.027
+6     0.948    -0.418     0.000
+6     0.129    -1.544    -0.053
+7    -1.294    -1.392    -0.046
+6    -1.871    -0.098     0.022
+8    -3.089     0.076     0.053
+7    -1.021     1.025     0.000
+6     0.342     0.861    -0.010
+8     0.992     1.891    -0.044
+C#CC#Cc1ccccc1
+6    -4.686     0.019     0.144
+6    -3.527    -0.009     0.011
+6    -2.130    -0.014    -0.086
+6    -0.948    -0.008    -0.108
+6     0.490    -0.007    -0.069
+6     1.192     1.199    -0.045
+6     2.567     1.203     0.045
+6     3.260     0.008     0.102
+6     2.579    -1.193     0.045
+6     1.204    -1.198    -0.039
+Brc1scc2c1OCCO2
+35     2.084    -0.506    -0.022
+6     0.433     0.357     0.024
+16     0.293     2.066     0.008
+6    -1.443     1.983     0.040
+6    -1.839     0.663     0.047
+6    -0.776    -0.263     0.036
+8    -0.943    -1.614     0.025
+6    -2.306    -1.985     0.330
+6    -3.263    -1.107    -0.423
+8    -3.152     0.262     0.030
+Brc1n[nH]c2c1cccc2
+35     2.086     0.302    -0.009
+6     0.386    -0.469     0.032
+7     0.253    -1.771     0.010
+7    -1.098    -1.993     0.004
+6    -1.797    -0.825     0.004
+6    -0.853     0.214     0.031
+6    -1.258     1.542     0.037
+6    -2.613     1.760     0.005
+6    -3.574     0.736    -0.033
+6    -3.182    -0.576    -0.030
+Brc1cncc2c1nsn2
+35    -2.197    -0.451    -0.005
+6    -0.619     0.571     0.014
+6    -0.651     1.941     0.001
+7     0.455     2.725     0.001
+6     1.672     2.187     0.002
+6     1.810     0.760    -0.002
+6     0.641    -0.064     0.022
+7     0.911    -1.377     0.024
+16     2.517    -1.504    -0.003
+7     2.955     0.045    -0.023
+Brc1cccc2c1ccs2
+35     2.286    -0.357     0.002
+6     0.616     0.543     0.012
+6     0.596     1.905     0.043
+6    -0.624     2.566    -0.001
+6    -1.836     1.942    -0.019
+6    -1.809     0.530    -0.055
+6    -0.556    -0.192    -0.043
+6    -0.854    -1.644    -0.043
+6    -2.251    -1.979     0.033
+16    -3.180    -0.485     0.022
+Brc1cccc2c1cc[nH]2
+35     1.991    -0.220     0.008
+6     0.237     0.506    -0.025
+6     0.062     1.872    -0.040
+6    -1.230     2.408     0.002
+6    -2.358     1.601     0.033
+6    -2.148     0.220    -0.002
+6    -0.864    -0.353    -0.020
+6    -1.025    -1.784    -0.030
+6    -2.339    -2.035    -0.001
+7    -3.070    -0.834     0.021
+Brc1cccc2c1OCO2
+35    -2.003     0.176     0.002
+6    -0.289    -0.606    -0.031
+6     0.003    -1.981    -0.036
+6     1.320    -2.422     0.002
+6     2.397    -1.534     0.012
+6     2.077    -0.194     0.011
+6     0.782     0.247     0.012
+8     0.754     1.615     0.068
+6     2.113     2.018    -0.131
+8     2.944     0.861     0.042
+Brc1ccc2c(c1)scn2
+35    -2.692     0.218     0.005
+6    -0.842    -0.250    -0.021
+6    -0.492    -1.606    -0.024
+6     0.838    -1.970    -0.003
+6     1.810    -0.975     0.013
+6     1.428     0.375     0.004
+6     0.084     0.748    -0.016
+16     2.831     1.387    -0.003
+6     3.809    -0.076     0.001
+7     3.187    -1.202     0.016
+Brc1ccc2c(c1)cco2
+35    -2.431     0.131    -0.011
+6    -0.546    -0.121     0.029
+6    -0.078    -1.447     0.020
+6     1.282    -1.698     0.004
+6     2.117    -0.599     0.008
+6     1.666     0.722     0.026
+6     0.285     0.974     0.048
+6     2.867     1.499    -0.005
+6     3.938     0.667    -0.033
+8     3.484    -0.651    -0.020
+Brc1ccc2c(c1)cc[nH]2
+35     2.386    -0.149    -0.004
+6     0.508     0.162     0.016
+6     0.049     1.481     0.002
+6    -1.299     1.740     0.007
+6    -2.167     0.667     0.002
+6    -1.715    -0.677     0.003
+6    -0.330    -0.918     0.019
+6    -2.863    -1.511     0.002
+6    -3.939    -0.683    -0.011
+7    -3.531     0.624    -0.010
+Brc1ccc2c(c1)[nH]cc2
+35    -2.383    -0.160    -0.001
+6    -0.516     0.185    -0.006
+6    -0.073     1.510     0.019
+6     1.277     1.795     0.016
+6     2.199     0.736    -0.002
+6     1.709    -0.587     0.007
+6     0.352    -0.899    -0.026
+7     2.821    -1.447     0.029
+6     3.974    -0.647     0.003
+6     3.640     0.661    -0.038
+Brc1ccc2c(c1)OCO2
+35    -2.455    -0.158     0.000
+6    -0.594     0.233     0.001
+6    -0.147     1.546     0.011
+6     1.230     1.777     0.011
+6     2.064     0.690    -0.002
+6     1.598    -0.591     0.012
+6     0.267    -0.871    -0.003
+8     2.649    -1.477    -0.049
+6     3.801    -0.673     0.111
+8     3.441     0.681    -0.058
+Brc1ccc2c(c1)CCO2
+35    -2.438     0.138    -0.019
+6    -0.558    -0.157     0.030
+6    -0.089    -1.458     0.014
+6     1.284    -1.700     0.014
+6     2.127    -0.609     0.030
+6     1.657     0.700     0.058
+6     0.291     0.939     0.065
+6     2.848     1.624     0.093
+6     4.007     0.661    -0.217
+8     3.491    -0.689     0.027
+Brc1ccc2c(c1)CCN2
+35    -2.406     0.156    -0.003
+6    -0.537    -0.172     0.013
+6    -0.081    -1.474     0.017
+6     1.286    -1.745     0.002
+6     2.165    -0.677    -0.004
+6     1.700     0.631     0.001
+6     0.347     0.897     0.008
+6     2.867     1.593    -0.003
+6     4.099     0.703     0.015
+7     3.570    -0.681    -0.023
+Brc1cc2nc[nH]c2nc1
+35    -2.408     0.145     0.020
+6    -0.528    -0.117    -0.059
+6     0.320     0.981    -0.057
+6     1.676     0.683    -0.040
+7     2.801     1.489    -0.022
+6     3.821     0.650     0.050
+7     3.427    -0.674     0.063
+6     2.050    -0.667     0.009
+7     1.259    -1.733    -0.014
+6    -0.050    -1.426    -0.063
+Brc1cc(F)c(c(c1)F)F
+35     2.507     0.002     0.001
+6     0.624     0.001    -0.009
+6    -0.050     1.222     0.031
+6    -1.436     1.184     0.017
+9    -2.140     2.327    -0.038
+6    -2.124    -0.008     0.013
+6    -1.425    -1.187    -0.001
+6    -0.051    -1.206    -0.009
+9    -2.116    -2.340    -0.019
+9    -3.465     0.000     0.027
+Brc1cc(Br)c(cc1Br)Br
+35     2.834    -1.646     0.006
+6     1.200    -0.696    -0.014
+6     0.002    -1.419    -0.079
+6    -1.197    -0.700    -0.045
+35    -2.834    -1.647     0.008
+6    -1.200     0.697     0.014
+6    -0.002     1.419     0.079
+6     1.197     0.700     0.045
+35     2.834     1.647    -0.008
+35    -2.834     1.646    -0.006
+Brc1cc(Br)c(c(c1)Br)O
+35     3.339    -0.672     0.009
+6     1.474    -0.330    -0.029
+6     1.050     0.995    -0.003
+6    -0.298     1.256     0.012
+35    -0.850     3.084    -0.010
+6    -1.274     0.266     0.018
+6    -0.796    -1.067     0.003
+6     0.548    -1.380    -0.049
+35    -2.075    -2.463    -0.007
+8    -2.600     0.451     0.076
+Brc1c[nH]c2c1cccc2
+35    -2.028     0.292     0.017
+6    -0.414    -0.637    -0.065
+6    -0.120    -2.010    -0.045
+7     1.255    -2.104     0.009
+6     1.821    -0.840     0.010
+6     0.776     0.091    -0.037
+6     1.053     1.464    -0.053
+6     2.372     1.911    -0.030
+6     3.381     0.965     0.034
+6     3.161    -0.432     0.064
+Brc1c(Br)ccc(c1Br)Br
+35    -1.652    -1.645    -0.110
+6    -0.702    -0.014    -0.023
+6    -1.370     1.201    -0.053
+35    -3.258     1.147     0.088
+6    -0.668     2.422    -0.146
+6     0.728     2.332    -0.118
+6     1.389     1.133    -0.031
+6     0.697    -0.067     0.011
+35     1.619    -1.711     0.090
+35     3.280     1.156    -0.015
+Br[B-]1=[NH+]c2c(N1)cccc2
+35     2.506    -0.001    -0.015
+5     0.582     0.002     0.045
+7    -0.241     1.148     0.079
+6    -1.572     0.714     0.026
+6    -1.588    -0.705     0.008
+7    -0.262    -1.155     0.002
+6    -2.768    -1.419     0.032
+6    -3.962    -0.695    -0.014
+6    -3.948     0.701    -0.065
+6    -2.769     1.417    -0.026
+BrC1=CC(=O)C(=CC1=O)Br
+35    -3.289    -0.192    -0.004
+6    -1.420    -0.149    -0.001
+6    -0.679    -1.263     0.057
+6     0.802    -1.206     0.021
+8     1.453    -2.220    -0.031
+6     1.420     0.148     0.001
+6     0.679     1.263    -0.057
+6    -0.802     1.206    -0.021
+8    -1.453     2.220     0.031
+35     3.289     0.192     0.004
+BrC1=CC(=C)C(=O)C(=C1)Br
+35    -3.029    -0.597    -0.014
+6    -1.323     0.230     0.066
+6    -1.223     1.600     0.044
+6     0.040     2.204     0.021
+6     0.138     3.633    -0.110
+6     1.237     1.423     0.040
+8     2.421     1.959     0.025
+6     1.048     0.029     0.049
+6    -0.191    -0.569     0.071
+35     2.585    -1.080    -0.018
+n1cnn2c(n1)nnc2
+7     2.027    -0.694     0.002
+6     1.950     0.704    -0.037
+7     0.902     1.468     0.015
+7    -0.234     0.715     0.017
+6    -0.243    -0.658     0.004
+7     0.925    -1.364     0.015
+7    -1.484    -1.110    -0.011
+7    -2.290     0.007    -0.010
+6    -1.529     1.094     0.002
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+7    -2.063    -0.726    -0.025
+6    -2.101     0.709     0.025
+7    -0.926     1.372    -0.002
+7     0.307     0.656    -0.002
+6     0.354    -0.771     0.007
+6    -0.851    -1.520     0.007
+6     1.700    -1.117     0.007
+6     2.496     0.066    -0.002
+6     1.531     1.114    -0.009
+n1ccn2c(c1)ncc2
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+6     2.040    -0.691    -0.010
+6     0.904    -1.415    -0.005
+7    -0.284    -0.721     0.013
+6    -0.296     0.657     0.009
+6     0.959     1.314     0.006
+7    -1.535     1.132    -0.009
+6    -2.329     0.022    -0.007
+6    -1.597    -1.145     0.002
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+7     2.503     0.368    -0.021
+6     1.547     1.298    -0.003
+6     0.197     0.926     0.023
+6    -0.042    -0.461     0.016
+7     0.895    -1.418     0.015
+16    -1.737    -0.817    -0.007
+6    -2.137     0.892    -0.019
+6    -1.023     1.675     0.013
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+7    -2.165    -0.594    -0.003
+6    -1.057    -1.378     0.001
+6     0.226    -0.779     0.007
+6     0.282     0.603    -0.006
+7    -0.854     1.339    -0.031
+8     1.623     0.995     0.017
+6     2.414    -0.132    -0.000
+6     1.542    -1.250    -0.011
+c1ncc2c(n1)nc[nH]2
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+7     2.098    -0.622    -0.016
+6     1.016    -1.395     0.004
+6    -0.228    -0.771     0.037
+6    -0.254     0.631     0.030
+7     0.832     1.416     0.006
+7    -1.554     1.079    -0.003
+6    -2.274    -0.021    -0.028
+7    -1.555    -1.146    -0.008
+c1ncc2c(n1)n[nH]c2
+6    -1.947    -0.734     0.029
+7    -2.129     0.629     0.006
+6    -1.071     1.381    -0.015
+6     0.220     0.803    -0.025
+6     0.263    -0.609    -0.023
+7    -0.822    -1.427    -0.004
+7     1.537    -1.059    -0.008
+7     2.269     0.102     0.017
+6     1.539     1.206     0.021
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+7    -2.249    -0.946    -0.031
+6    -1.000    -1.429     0.022
+6     0.077    -0.517     0.033
+6    -0.193     0.848     0.022
+7    -1.471     1.330     0.012
+6     1.003     1.627    -0.007
+6     2.109     0.860    -0.020
+16     1.775    -0.832    -0.005
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+6    -1.966    -0.633    -0.000
+7    -2.056     0.703     0.011
+6    -0.903     1.357    -0.018
+6     0.287     0.710    -0.002
+6     0.252    -0.723    -0.019
+7    -0.901    -1.398     0.009
+6     1.570    -1.153    -0.001
+6     2.344    -0.020     0.001
+7     1.599     1.091     0.013
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+6    -1.982    -0.712     0.004
+7    -2.149     0.637    -0.020
+6    -1.061     1.385    -0.008
+6     0.212     0.789     0.024
+6     0.225    -0.607     0.009
+7    -0.853    -1.407     0.014
+7     1.517    -1.005    -0.016
+7     2.357     0.078    -0.017
+6     1.589     1.126     0.019
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+7    -2.078     0.682     0.020
+6    -0.951     1.419     0.027
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+6     0.212    -0.668    -0.026
+7    -0.888    -1.414    -0.008
+7     1.508    -1.127     0.026
+6     2.291     0.014     0.025
+7     1.596     1.138    -0.019
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+7    -2.118     0.622    -0.021
+6    -1.016     1.406     0.062
+6     0.267     0.806     0.009
+6     0.257    -0.598     0.020
+7    -0.824    -1.407     0.009
+7     1.551    -1.065     0.026
+6     2.379     0.046    -0.022
+6     1.671     1.200    -0.041
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+7     2.096     0.662    -0.003
+6     0.980     1.384    -0.022
+6    -0.249     0.745    -0.001
+6    -0.227    -0.654    -0.015
+7     0.869    -1.409     0.001
+7    -1.540    -1.071    -0.017
+6    -2.308     0.013     0.012
+7    -1.579     1.120     0.018
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+7     2.505    -0.645     0.002
+6     1.411    -1.356    -0.012
+6     0.147    -0.690    -0.008
+6     0.072     0.742    -0.012
+6     1.308     1.484    -0.000
+7    -1.162     1.245    -0.011
+16    -2.132    -0.048     0.007
+7    -1.070    -1.259     0.004
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+7     2.113    -0.572     0.004
+6     1.045    -1.390    -0.021
+6    -0.230    -0.787    -0.003
+6    -0.333     0.635    -0.003
+6     0.894     1.456    -0.011
+7    -1.638     1.110    -0.008
+6    -2.289    -0.014     0.008
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+8    -2.219     0.576     0.000
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+6    -0.247    -0.780    -0.014
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+6    -0.173    -0.657     0.015
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+7    -2.149     0.614    -0.001
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+6    -0.888    -1.468    -0.003
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+8     1.413     1.225     0.008
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+6     0.265     0.733    -0.005
+6     0.271    -0.704     0.001
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+6    -0.954    -1.404    -0.010
+6    -2.136    -0.717    -0.001
+6    -2.149     0.690     0.004
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+6    -0.200    -0.737     0.033
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+7    -1.534     1.110     0.104
+6    -2.427    -0.014    -0.230
+6    -1.605    -1.232     0.109
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+6    -0.843     0.031    -0.030
+6     0.596     0.003    -0.008
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+6     3.406    -0.015     0.015
+6     2.714     1.184     0.016
+6     1.338     1.220    -0.006
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+7    -1.143    -1.240    -0.092
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+7    -1.134     1.249    -0.033
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+6    -1.069    -1.407    -0.027
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+6    -0.000     2.234    -0.060
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+6     0.993     1.523     0.003
+6    -0.268     2.022     0.018
+7    -1.369     1.227    -0.000
+6    -1.244    -0.147    -0.018
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+8     0.168    -2.038     0.019
+6    -2.484    -0.990     0.001
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+6    -0.599    -1.205     0.005
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+6    -0.612     1.195    -0.013
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+6    -0.971     0.002    -0.008
+16    -2.665    -0.003     0.010
+7    -0.256    -1.167    -0.051
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+6     1.273     0.718     0.003
+6     0.049     1.457    -0.010
+6    -1.226     0.783     0.009
+8    -2.341     1.324    -0.024
+7    -1.167    -0.607     0.053
+6    -0.041    -1.360     0.006
+8    -0.092    -2.579    -0.026
+7     1.141    -0.686    -0.002
+[O-][C@@]12CCCC[C@H]2CC1
+8    -0.985    -1.400     0.990
+6    -0.720    -0.475     0.034
+6     0.280    -0.998    -1.005
+6     1.694    -1.028    -0.442
+6     2.112     0.448    -0.104
+6     1.219     1.145     0.752
+6    -0.274     0.887     0.601
+6    -1.086     1.632    -0.472
+6    -1.913     0.254    -0.684
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+7     2.114     0.461     0.247
+7     0.966     0.204    -0.366
+6     0.145     1.386    -0.668
+6    -1.147     1.298     0.160
+6    -1.797    -0.076     0.106
+8    -2.851    -0.257     0.655
+6    -1.084    -1.165    -0.682
+6     0.450    -1.168    -0.467
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+6     1.605    -0.139    -0.001
+6     0.611    -1.115    -0.007
+6    -0.747    -0.806    -0.012
+8    -1.685    -1.627     0.010
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+7    -2.440     0.881     0.016
+6    -0.180     1.674    -0.023
+6     1.160     1.316     0.031
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+7     1.658    -0.105    -0.461
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+6     0.083    -1.734     0.514
+7    -0.891    -1.283    -0.519
+6    -2.041    -0.579     0.087
+6    -1.597     0.800     0.510
+7    -0.708     1.389    -0.507
+6     0.521     2.005     0.030
+6     1.458     0.953     0.550
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+5     2.593     0.043     0.031
+7     0.985    -0.019    -0.034
+6     0.457     0.156     1.365
+6    -1.064     0.395     1.391
+6    -1.605     0.013     0.020
+6    -1.093    -1.375    -0.378
+6     0.445    -1.352    -0.525
+6    -1.074     1.035    -0.993
+6     0.452     1.112    -0.869
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+5     4.288     0.087     0.081
+6     2.695    -0.038    -0.029
+6     1.491    -0.094    -0.045
+6     0.052    -0.058    -0.035
+6    -0.600     1.169    -0.025
+6    -1.982     1.230     0.013
+6    -2.718     0.075     0.043
+6    -2.093    -1.142     0.025
+6    -0.706    -1.221    -0.020
+[BH2-]1Oc2c(O1)cccc2
+5     2.344     0.001    -0.132
+8     1.471     1.187     0.044
+6     0.186     0.703     0.009
+6     0.184    -0.704     0.006
+8     1.464    -1.193     0.058
+6    -1.001    -1.427    -0.003
+6    -2.202    -0.693    -0.021
+6    -2.196     0.701    -0.017
+6    -0.992     1.428     0.010
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+16     2.949     0.002    -0.021
+6     1.318     0.009     0.002
+16     0.382    -1.469     0.019
+6    -1.187    -0.717     0.010
+6    -1.196     0.707     0.021
+16     0.364     1.473     0.011
+6    -2.497     1.125    -0.002
+7    -3.278    -0.010    -0.029
+6    -2.479    -1.130    -0.021
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+16     2.708     0.018     0.000
+6     1.061    -0.001     0.014
+7     0.255    -1.137    -0.025
+6    -1.097    -0.815     0.011
+8    -2.011    -1.608     0.023
+6    -1.208     0.695    -0.002
+7     0.223     1.071     0.012
+6    -1.926     1.125    -1.285
+6    -1.937     1.169     1.247
+P1Sc2c(S1)cccc2
+15    -2.214    -0.004    -0.375
+16    -0.933    -1.568     0.231
+6     0.600    -0.695     0.042
+6     0.584     0.692     0.033
+16    -0.954     1.560     0.244
+6     1.787     1.399    -0.069
+6     2.982     0.717    -0.135
+6     2.994    -0.694    -0.129
+6     1.803    -1.388    -0.042
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+8     1.939    -1.286    -0.014
+6     0.724    -0.682    -0.009
+6    -0.346    -1.568    -0.006
+6    -1.755    -1.290     0.007
+6    -2.355    -0.047     0.039
+6    -1.758     1.265    -0.027
+6    -0.435     1.599    -0.032
+6     0.756     0.768     0.004
+8     1.941     1.252     0.032
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+8    -3.398    -0.023     0.024
+6    -2.040     0.129     0.009
+6    -1.445     1.408    -0.034
+6    -0.041     1.460    -0.034
+6     0.729     0.330    -0.009
+6     0.115    -0.931    -0.005
+6    -1.267    -1.012     0.021
+8     0.911    -2.018    -0.033
+17     2.460     0.452     0.021
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+8     2.854    -0.413     0.029
+6     1.555    -0.032     0.023
+6     1.187     1.309    -0.075
+6    -0.184     1.595    -0.050
+6    -1.187     0.634    -0.016
+6    -0.782    -0.703    -0.024
+6     0.588    -1.068     0.078
+8    -1.753    -1.638    -0.070
+6    -2.643     0.997     0.119
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+8     4.067    -0.086    -0.065
+6     2.709    -0.220    -0.008
+6     2.030    -1.439     0.061
+6     0.626    -1.426     0.066
+6    -0.087    -0.243     0.027
+6     0.602     1.005     0.012
+6     1.991     0.999    -0.018
+8    -0.163     2.120     0.056
+35    -1.965    -0.208    -0.019
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+6    -1.504     0.028    -0.005
+6    -1.074    -1.319     0.005
+6     0.311    -1.552     0.002
+6     1.251    -0.541     0.001
+6     0.802     0.797     0.000
+6    -0.555     1.050    -0.004
+6     1.795     1.924     0.005
+6     2.721    -0.870    -0.005
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+8    -4.039    -0.128    -0.033
+6    -2.687    -0.187     0.001
+6    -1.984    -1.399     0.019
+6    -0.596    -1.356     0.020
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+6    -0.619     1.063     0.013
+6    -1.987     1.009     0.015
+6     0.105     2.387     0.006
+35     1.966    -0.180    -0.007
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+6     1.176    -0.137     0.009
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+6    -0.259    -2.036     0.000
+7    -1.351    -1.239    -0.026
+6    -1.235     0.123    -0.005
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+8     0.111     2.027    -0.013
+6    -2.437     1.004     0.025
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+6    -1.394     0.119    -0.019
+6    -0.621     1.303    -0.048
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+8     1.621     2.184     0.023
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+6    -0.804    -1.126     0.006
+8     1.175    -2.457     0.001
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+6    -1.404    -0.212    -0.002
+6    -0.905     1.109     0.050
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+8     1.784    -1.828     0.047
+6    -0.541    -1.309    -0.069
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+6    -0.026     0.651     0.002
+6    -1.224    -0.065    -0.003
+8    -2.372     0.678    -0.011
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+6     1.187    -0.036    -0.003
+8     2.368     0.642    -0.002
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+6     0.048     0.681     0.005
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+6     2.036    -0.600    -0.406
+6     1.076    -1.546     0.282
+6    -0.032    -0.632     0.831
+6    -1.484    -1.186     0.543
+6    -1.922    -0.483    -0.717
+6    -1.360     0.946    -0.520
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+6    -1.706     0.381     0.295
+8    -1.416    -0.963     0.664
+6    -0.276    -1.514    -0.021
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+6     0.730     0.749    -0.157
+6    -0.489     1.263     0.596
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+6     1.243    -0.105     0.237
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+6    -0.664     1.355    -0.476
+8    -1.002     1.706     0.918
+6    -1.446     0.145    -0.888
+6    -0.947    -1.091    -0.138
+6    -1.759    -1.934     0.535
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+6    -1.477    -0.083    -0.282
+6    -0.993     1.334    -0.082
+6     0.425     1.524    -0.573
+6     1.358     0.520     0.040
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+6    -0.564    -1.044     0.430
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+6    -1.753     0.143     0.395
+6    -1.377    -1.213     0.427
+6    -0.045    -1.608     0.317
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+6     0.613     0.773    -0.175
+6    -0.601     1.132     0.676
+8     1.632     1.746     0.083
+8     2.168    -1.124    -0.554
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+6     0.487     0.644    -0.566
+6    -1.022     0.858    -0.404
+8    -1.358     1.364     0.884
+6    -1.740    -0.451    -0.682
+8    -1.258    -1.504     0.170
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+8     2.346    -0.774     0.196
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+6     0.825     0.063    -0.795
+6     0.160     1.285    -0.175
+8     0.410     1.261     1.232
+6    -1.330     1.213    -0.503
+8    -1.913     0.008     0.017
+6    -1.342    -1.162    -0.538
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+8     0.406    -1.441     1.106
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+8    -0.095     2.126    -0.347
+6    -0.034     0.801     0.181
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+8     2.392     0.736     0.313
+6     1.244    -1.373     0.166
+8     0.064    -2.008    -0.329
+6    -1.118    -1.449     0.226
+6    -1.256    -0.010    -0.228
+8    -2.429     0.596     0.290
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+8    -0.182     2.084     0.231
+6    -0.056     0.742    -0.232
+6    -1.234    -0.051     0.284
+8    -2.452     0.502    -0.214
+6    -1.135    -1.485    -0.201
+7     0.142    -2.109     0.258
+6     1.367    -1.350    -0.166
+6     1.235     0.106     0.285
+8     2.377     0.790    -0.221
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+6     0.030    -0.794    -0.195
+6     1.241    -0.013     0.251
+8     2.420    -0.588    -0.307
+6     1.121     1.426    -0.177
+8    -0.070     2.015     0.321
+6    -1.231     1.377    -0.206
+6    -1.239    -0.084     0.211
+8    -2.397    -0.756    -0.273
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+6     0.574    -0.567    -0.527
+6     0.863     0.590     0.376
+8     2.213     0.986     0.117
+6    -0.103     1.714     0.032
+8    -1.421     1.288     0.171
+6    -1.748     0.248    -0.785
+6    -0.906    -0.963    -0.439
+8    -1.225    -1.375     0.900
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+6    -0.026     0.751    -0.242
+6    -1.245    -0.009     0.250
+8    -2.486     0.565    -0.179
+6    -1.136    -1.436    -0.280
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+6    -0.174     0.763    -0.215
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+8    -2.511     0.227    -0.307
+6    -0.951    -1.662    -0.090
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+8     1.386    -1.099    -0.190
+6     1.174     0.239     0.267
+8     2.184     1.030    -0.261
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+6    -0.429     1.788    -0.010
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+8     1.636     0.756     0.503
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+8     1.324    -1.172    -0.786
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+8    -2.393     0.689    -0.162
+6    -1.297    -1.481    -0.138
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+6     1.238    -0.039     0.257
+8     2.432     0.645    -0.105
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+8     2.486     0.354     0.188
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+6    -0.308    -2.140    -0.102
+6    -1.364    -1.314    -0.407
+6    -1.292     0.243    -0.309
+8    -2.334     0.716     0.511
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+6    -0.281    -0.744     0.180
+6    -1.326     0.267    -0.264
+6    -2.682    -0.019     0.384
+6    -0.826     1.672     0.113
+6     0.602     1.955    -0.308
+8     1.489     0.961     0.141
+6     1.134    -0.383    -0.264
+6     2.178    -1.280     0.367
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+6     1.559    -0.111    -0.359
+8     1.206     1.078     0.322
+6    -0.090     1.589    -0.027
+6    -1.160     0.566     0.302
+6    -0.839    -0.798    -0.289
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+8    -1.742    -1.767     0.204
+8    -2.394     1.051    -0.241
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+8    -2.745     0.028    -0.191
+6    -1.421    -0.020     0.359
+6    -0.671     1.272    -0.038
+6     0.810     1.240     0.352
+7     1.445     2.494    -0.197
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+6     0.779    -1.234     0.333
+6    -0.666    -1.220    -0.158
+7     1.383    -2.536    -0.139
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+6    -1.381    -0.224    -0.347
+6    -0.873    -1.249     0.644
+8     0.345    -1.722     0.146
+6     0.959    -0.717    -0.649
+6    -0.078     0.374    -0.860
+8     0.316     1.507    -0.082
+6     1.404     1.159     0.762
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+6    -1.147     1.270    -0.238
+8     0.222     1.509     0.132
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+6     0.747    -0.829     0.340
+6    -0.688    -1.194    -0.012
+8     1.588    -1.868    -0.148
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+8    -0.196    -1.563     0.040
+6    -1.189    -0.570    -0.291
+6    -0.831     0.792     0.289
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+8    -1.771     1.769    -0.188
+6    -2.478    -1.107     0.265
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+8    -2.464     0.512     0.276
+6    -1.266    -0.053    -0.219
+6    -1.033    -1.486     0.280
+8     0.197    -1.948    -0.333
+6     1.319    -1.250     0.094
+6     1.245     0.233    -0.256
+6    -0.082     0.809     0.187
+7    -0.274     2.158    -0.403
+8     2.369     0.857     0.344
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+6     1.289     0.084     0.169
+6     1.233    -1.494     0.011
+8    -0.114    -2.010     0.393
+6    -1.258    -1.328    -0.233
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+8     2.144     1.099    -0.234
+6     1.306     0.364     0.257
+6     1.488    -1.146     0.344
+6     0.300    -1.823    -0.374
+6    -1.047    -1.300     0.117
+6    -1.197     0.225     0.008
+6    -0.014     0.884     0.761
+6    -2.512     0.652     0.655
+6    -1.182     0.679    -1.456
+O=C1CCCC(=O)C1C
+8    -2.366    -0.615    -0.126
+6    -1.303    -0.056    -0.147
+6    -1.227     1.441     0.012
+6     0.137     2.057    -0.077
+6     1.157     1.196     0.646
+6     1.289    -0.110    -0.058
+8     2.349    -0.579    -0.394
+6    -0.016    -0.888    -0.348
+6    -0.015    -2.048     0.666
+O=C1CCC(C=C1)(C)C
+8     2.816     0.043    -0.025
+6     1.596     0.003    -0.012
+6     0.824    -1.294     0.078
+6    -0.558    -1.155    -0.574
+6    -1.385     0.002    -0.008
+6    -0.534     1.224     0.053
+6     0.784     1.226     0.015
+6    -1.885    -0.304     1.394
+6    -2.593     0.241    -0.912
+O=C1CC(C[C@@H]1C)(C)C
+8     1.988    -1.258    -0.143
+6     0.991    -0.673     0.190
+6    -0.413    -1.208     0.318
+6    -1.301    -0.038    -0.054
+6    -0.556     1.152     0.560
+6     0.955     0.836     0.576
+6     1.798     1.671    -0.383
+6    -1.407     0.085    -1.571
+6    -2.715    -0.150     0.555
+O=C1CC(=O)NC(=O)N1
+8    -2.367    -1.241     0.046
+6    -1.274    -0.714    -0.005
+6    -0.006    -1.539    -0.099
+6     1.271    -0.723    -0.009
+8     2.356    -1.259     0.056
+7     1.170     0.640    -0.025
+6     0.006     1.372     0.000
+8     0.010     2.580     0.009
+7    -1.166     0.645    -0.006
+O=C1C=C[C@](C=C1)(C)O
+8     2.863    -0.025    -0.039
+6     1.630    -0.009     0.006
+6     0.855    -1.251     0.064
+6    -0.474    -1.239     0.049
+6    -1.282     0.019     0.059
+6    -0.441     1.254    -0.091
+6     0.894     1.267    -0.059
+6    -2.040     0.133     1.385
+8    -2.219    -0.105    -1.022
+O=C1C=COC(O1)(C)C
+8     2.393    -0.778     0.041
+6     1.329    -0.214     0.028
+6     1.150     1.219    -0.171
+6    -0.029     1.768     0.108
+8    -1.119     1.016     0.385
+6    -1.064    -0.357    -0.070
+8     0.209    -0.929     0.305
+6    -1.235    -0.417    -1.574
+6    -2.127    -1.078     0.704
+O=C1C=COC(C1)(C)C
+8     2.441    -0.831    -0.056
+6     1.388    -0.261     0.156
+6     1.234     1.186    -0.044
+6     0.005     1.752    -0.015
+8    -1.130     1.048     0.149
+6    -1.091    -0.418    -0.019
+6     0.163    -0.955     0.651
+6    -1.101    -0.697    -1.513
+6    -2.345    -0.897     0.660
+O=C1C=CCC(C1)(C)C
+8    -2.393    -0.959     0.017
+6    -1.327    -0.302    -0.066
+6    -1.336     1.104     0.069
+6    -0.179     1.835    -0.022
+6     1.107     1.191    -0.446
+6     1.202    -0.272     0.015
+6    -0.050    -1.009    -0.468
+6     1.336    -0.357     1.524
+6     2.433    -0.912    -0.628
+O=C1C=CC(=[NH2+])C(=C1)[O-]
+8    -2.831     0.354     0.003
+6    -1.599     0.145     0.009
+6    -1.167    -1.315    -0.004
+6     0.172    -1.679    -0.022
+6     1.135    -0.677    -0.002
+7     2.441    -0.862     0.023
+6     0.738     0.798    -0.001
+6    -0.609     1.115     0.009
+8     1.693     1.612    -0.015
+O=C1C=CC(=O)C(=C1)C
+8     2.767    -0.397     0.067
+6     1.593    -0.088    -0.004
+6     1.147     1.361    -0.069
+6    -0.154     1.593    -0.044
+6    -1.172     0.529     0.004
+8    -2.360     0.824     0.076
+6    -0.730    -0.876    -0.022
+6     0.572    -1.139    -0.019
+6    -1.799    -1.950    -0.038
+O=C1C=C2C(=CCC2)C1
+8     2.940    -0.065     0.099
+6     1.720    -0.022     0.003
+6     0.798    -1.175    -0.015
+6    -0.463    -0.709    -0.064
+6    -0.504     0.748    -0.080
+6    -1.764     1.191     0.023
+6    -2.736     0.026     0.170
+6    -1.863    -1.244    -0.074
+6     0.894     1.270    -0.094
+O=C1C(=CC=CC1=C)O
+8     0.241    -2.011    -0.036
+6     0.024    -0.736    -0.019
+6     1.118     0.183    -0.000
+6     0.911     1.538    -0.012
+6    -0.393     2.072    -0.016
+6    -1.466     1.244     0.003
+6    -1.293    -0.170    -0.004
+6    -2.412    -1.030     0.045
+8     2.395    -0.316     0.039
+O1[N-]c2c([N-]1)cccc2
+8    -2.160     0.014    -0.028
+7    -1.393     1.142     0.010
+6    -0.163     0.690     0.039
+6    -0.177    -0.734     0.018
+7    -1.423    -1.149    -0.023
+6     1.072    -1.417     0.045
+6     2.211    -0.714    -0.016
+6     2.175     0.713    -0.061
+6     1.045     1.452     0.027
+O1Cc2c(C1)cccc2
+8     2.341     0.016    -0.012
+6     1.559    -1.193     0.043
+6     0.162    -0.684    -0.064
+6     0.137     0.688    -0.050
+6     1.547     1.183     0.004
+6    -1.042     1.412     0.069
+6    -2.230     0.709    -0.003
+6    -2.242    -0.725    -0.050
+6    -1.008    -1.412     0.066
+O1CCn2c(C1)n[nH+]c2
+8     2.050    -0.589     0.302
+6     2.066     0.662    -0.381
+6     0.922     1.541     0.123
+7    -0.306     0.721     0.001
+6    -0.306    -0.645    -0.035
+6     0.978    -1.401    -0.126
+7    -1.510    -1.123    -0.036
+7    -2.310    -0.002     0.009
+6    -1.579     1.098     0.048
+O1CCn2c(C1)cnn2
+8     2.158     0.459    -0.263
+6     1.985    -0.757     0.447
+6     0.794    -1.530    -0.127
+7    -0.331    -0.585    -0.055
+6    -0.222     0.754     0.044
+6     1.129     1.425     0.017
+6    -1.533     1.200     0.101
+7    -2.354     0.108     0.016
+7    -1.625    -0.985    -0.074
+O/C=C\1/C(=O)CNC1=O
+8    -2.256     1.193     0.004
+6    -0.970     1.460     0.022
+6    -0.060     0.425     0.023
+6     1.375     0.443     0.007
+8     2.147     1.403    -0.043
+6     1.847    -1.007     0.062
+7     0.586    -1.752    -0.025
+6    -0.490    -0.955    -0.003
+8    -1.681    -1.336    -0.022
+O/C=C\1/C(=NNC1=O)C
+8    -2.300    -1.051    -0.016
+6    -1.052    -1.455     0.008
+6    -0.057    -0.488     0.002
+6     1.377    -0.483    -0.010
+7     1.846     0.736    -0.021
+7     0.737     1.592     0.003
+6    -0.421     0.895     0.009
+8    -1.593     1.376     0.011
+6     2.328    -1.619     0.019
+Nn1c(=O)cn[nH]c1=S
+7     0.072    -2.015    -0.039
+7    -0.220    -0.647     0.039
+6    -1.555    -0.305     0.011
+8    -2.401    -1.190     0.005
+6    -1.816     1.130    -0.010
+7    -0.854     1.986    -0.011
+7     0.406     1.527    -0.009
+6     0.812     0.254     0.011
+16     2.417    -0.182     0.002
+Nc1ncn(c(=O)c1)C
+7     2.844    -0.486     0.050
+6     1.576    -0.157     0.002
+7     1.278     1.142    -0.030
+6     0.002     1.494    -0.038
+7    -1.058     0.618     0.009
+6    -0.855    -0.747    -0.011
+8    -1.802    -1.501    -0.010
+6     0.550    -1.172    -0.027
+6    -2.445     1.096     0.054
+Nc1nc(=O)[nH]cc1F
+7    -1.443    -1.845     0.025
+6    -0.603    -0.835     0.012
+7     0.707    -1.058     0.014
+6     1.577    -0.031     0.002
+8     2.804    -0.204    -0.055
+7     1.099     1.248     0.058
+6    -0.241     1.485     0.022
+6    -1.078     0.490    -0.010
+9    -2.411     0.692    -0.042
+Nc1ccc(c(c1)C)C
+7     2.906     0.379    -0.022
+6     1.555     0.074     0.009
+6     1.130    -1.268    -0.006
+6    -0.230    -1.548    -0.002
+6    -1.194    -0.550     0.010
+6    -0.780     0.784     0.016
+6     0.579     1.068     0.036
+6    -1.784     1.900    -0.028
+6    -2.665    -0.902    -0.008
+Nc1cc(=O)[nH]c(=O)[nH]1
+7     1.602    -2.259     0.009
+6     0.804    -1.189    -0.005
+6    -0.569    -1.313     0.026
+6    -1.402    -0.190    -0.007
+8    -2.648    -0.222     0.051
+7    -0.761     1.060    -0.126
+6     0.610     1.221    -0.012
+8     1.123     2.321     0.077
+7     1.379     0.063    -0.031
+N[Si@H]1NC(=CC(=C)N1)C
+7     2.808    -0.003    -0.511
+14     1.394     0.001     0.345
+7     0.368     1.349     0.028
+6    -1.038     1.260    -0.048
+6    -1.649     0.003    -0.092
+6    -1.041    -1.269    -0.043
+6    -1.829    -2.442    -0.085
+7     0.358    -1.353     0.070
+6    -1.825     2.454    -0.057
+NC#Cc1ccccc1
+7     3.928     0.101    -0.094
+6     2.577    -0.063    -0.013
+6     1.397    -0.123     0.095
+6    -0.035    -0.082     0.083
+6    -0.807    -1.229     0.047
+6    -2.191    -1.131    -0.047
+6    -2.807     0.097    -0.094
+6    -2.043     1.245    -0.022
+6    -0.672     1.168     0.060
+N=c1cccc[cH-]c1=N
+7    -2.027     1.302    -0.286
+6    -0.818     0.747    -0.079
+6     0.350     1.525     0.128
+6     1.701     1.201     0.219
+6     2.321    -0.008     0.042
+6     1.690    -1.209    -0.215
+6     0.333    -1.525    -0.203
+6    -0.845    -0.750     0.060
+7    -2.031    -1.287     0.327
+N=C1CC[C@@H]2O[C@H]1OC2
+7     2.487    -0.341     0.120
+6     1.292     0.032    -0.125
+6     0.776     1.302    -0.732
+6    -0.486     1.776     0.003
+6    -1.359     0.609     0.427
+8    -0.581    -0.277     1.267
+6     0.224    -0.943     0.326
+8    -0.631    -1.265    -0.762
+6    -1.733    -0.325    -0.711
+N=C1C=CC(=O)C(=C1)N
+7    -2.929    -0.360    -0.019
+6    -1.670    -0.068     0.002
+6    -1.174     1.321    -0.003
+6     0.127     1.612     0.022
+6     1.147     0.559     0.014
+8     2.338     0.805    -0.026
+6     0.663    -0.861     0.012
+6    -0.690    -1.146     0.012
+7     1.627    -1.775    -0.002
+N1Cc2c(C1)cccc2
+7    -2.403    -0.005    -0.018
+6    -1.593     1.260     0.022
+6    -0.198     0.695     0.009
+6    -0.190    -0.692     0.016
+6    -1.594    -1.255    -0.014
+6     0.999    -1.404     0.015
+6     2.190    -0.698    -0.003
+6     2.191     0.698    -0.016
+6     0.998     1.401    -0.007
+N1C[C@@H]2CNC[C@H](C1)C2
+7     1.426     0.180     0.909
+6     1.056     1.410     0.219
+6    -0.191     1.191    -0.656
+6    -1.488     1.069     0.147
+7    -1.393    -0.168     0.918
+6    -1.052    -1.429     0.253
+6     0.168    -1.206    -0.645
+6     1.487    -1.040     0.124
+6    -0.019    -0.010    -1.573
+N1CCNCCNCC1
+7    -1.071     1.120     0.657
+6    -0.173     2.026    -0.074
+6     0.955     1.266    -0.748
+7     1.818     0.570     0.237
+6     1.945    -0.898     0.076
+6     0.692    -1.670     0.451
+7    -0.432    -1.567    -0.512
+6    -1.765    -1.180    -0.008
+6    -2.022     0.314    -0.143
+N#Cc1cnccc1C
+7     2.968     0.613     0.041
+6     1.835     0.471     0.005
+6     0.421     0.266    -0.026
+6    -0.443     1.372    -0.049
+7    -1.751     1.273    -0.012
+6    -2.301     0.037     0.051
+6    -1.517    -1.102     0.030
+6    -0.134    -1.007    -0.009
+6     0.720    -2.236    -0.037
+N#Cc1cccnc1N
+7    -3.021    -0.417    -0.084
+6    -1.875    -0.400    -0.022
+6    -0.444    -0.365     0.040
+6     0.303    -1.518     0.086
+6     1.679    -1.446     0.056
+6     2.296    -0.181    -0.088
+7     1.573     0.952    -0.103
+6     0.229     0.889     0.022
+7    -0.429     2.055     0.107
+N#Cc1ccccc1N
+7    -2.959     0.514    -0.030
+6    -1.816     0.470    -0.010
+6    -0.388     0.356     0.015
+6     0.405     1.492     0.041
+6     1.766     1.356     0.007
+6     2.373     0.091    -0.026
+6     1.596    -1.036    -0.036
+6     0.188    -0.941     0.001
+7    -0.578    -2.046     0.037
+N#Cc1ccccc1F
+7    -2.928     0.712    -0.003
+6    -1.785     0.588     0.001
+6    -0.356     0.434    -0.010
+6     0.490     1.551     0.003
+6     1.872     1.382     0.011
+6     2.394     0.088     0.004
+6     1.568    -1.025    -0.017
+6     0.210    -0.837    -0.009
+9    -0.618    -1.903     0.013
+N#Cc1ccccc1Cl
+7    -2.274     1.875    -0.006
+6    -1.213     1.467     0.004
+6     0.076     0.819     0.005
+6     1.303     1.485     0.004
+6     2.503     0.814    -0.005
+6     2.507    -0.564    -0.003
+6     1.320    -1.261    -0.000
+6     0.121    -0.581     0.002
+17    -1.343    -1.479    -0.000
+N#Cc1ccccc1C
+7     2.950     0.518    -0.003
+6     1.809     0.540    -0.002
+6     0.383     0.375     0.000
+6    -0.530     1.428     0.001
+6    -1.897     1.244     0.011
+6    -2.376    -0.047    -0.005
+6    -1.506    -1.111    -0.008
+6    -0.129    -0.935    -0.006
+6     0.807    -2.098     0.013
+N#Cc1ccccc1Br
+7    -0.167    -3.053     0.010
+6     0.324    -2.061    -0.001
+6     1.020    -0.770    -0.001
+6     2.417    -0.739    -0.013
+6     3.100     0.456    -0.005
+6     2.397     1.670     0.008
+6     0.995     1.650     0.008
+6     0.326     0.438     0.006
+35    -1.561     0.438    -0.002
+N#Cc1cccc(c1)F
+7    -3.350    -0.716     0.153
+6    -2.280    -0.351    -0.039
+6    -0.918     0.115    -0.143
+6    -0.627     1.491    -0.121
+6     0.695     1.898     0.129
+6     1.725     0.953     0.058
+6     1.408    -0.394    -0.030
+6     0.102    -0.847    -0.101
+9     2.403    -1.283     0.043
+N#Cc1cccc(c1)Cl
+7     3.519     1.283    -0.026
+6     2.590     0.622     0.005
+6     1.353    -0.115     0.028
+6     1.278    -1.510     0.032
+6     0.063    -2.173    -0.010
+6    -1.107    -1.434    -0.033
+6    -1.046    -0.053    -0.012
+6     0.171     0.616     0.006
+17    -2.509     0.864     0.005
+N#Cc1ccc(nc1)C
+7     3.480     0.107     0.039
+6     2.339     0.003    -0.000
+6     0.903    -0.069    -0.038
+6     0.227    -1.296    -0.026
+6    -1.168    -1.263     0.006
+6    -1.830    -0.025     0.025
+7    -1.168     1.143     0.004
+6     0.163     1.124    -0.034
+6    -3.331     0.069     0.017
+N#Cc1ccc(cc1)O
+7     3.562    -0.013     0.053
+6     2.414     0.017    -0.007
+6     0.984     0.015    -0.043
+6     0.301    -1.201    -0.037
+6    -1.071    -1.234     0.002
+6    -1.776    -0.015     0.022
+6    -1.106     1.205    -0.001
+6     0.280     1.228    -0.031
+8    -3.138     0.001     0.024
+N#Cc1[nH]cnc1C#N
+7    -2.641     1.276    -0.017
+6    -1.750     0.556     0.018
+6    -0.635    -0.325     0.023
+7    -0.748    -1.682    -0.015
+6     0.512    -2.162    -0.022
+7     1.436    -1.225     0.002
+6     0.719    -0.057     0.029
+6     1.329     1.233     0.019
+7     1.803     2.278    -0.028
+N#CC=C1CCNCC1
+7     3.362     0.559     0.186
+6     2.445    -0.113     0.147
+6     1.295    -0.956     0.092
+6     0.100    -0.506    -0.290
+6    -0.183     0.897    -0.658
+6    -1.308     1.433     0.207
+7    -2.511     0.611     0.091
+6    -2.227    -0.753     0.506
+6    -1.114    -1.368    -0.326
+N#CC1=C(N)OC=CC1
+7     3.044     0.421     0.048
+6     1.902     0.353     0.027
+6     0.494     0.327     0.003
+6    -0.153    -0.858    -0.015
+7     0.367    -2.088    -0.015
+8    -1.514    -0.917    -0.043
+6    -2.265     0.242     0.091
+6    -1.709     1.455     0.080
+6    -0.229     1.647    -0.167
+N#CC1=C(N)NC=CC1
+7    -3.005     0.508    -0.180
+6    -1.868     0.362    -0.047
+6    -0.460     0.289     0.104
+6     0.192    -0.923     0.088
+7    -0.423    -2.125     0.039
+7     1.593    -0.951     0.038
+6     2.282     0.243    -0.246
+6     1.700     1.451    -0.171
+6     0.293     1.574     0.394
+N#CC1(OCOC1)C#N
+7     2.538     1.306    -0.124
+6     1.530     0.764    -0.045
+6     0.221     0.057    -0.016
+8    -0.519     0.441     1.129
+6    -1.913     0.685     0.690
+8    -1.969     0.190    -0.633
+6    -0.703     0.515    -1.200
+6     0.473    -1.413     0.006
+7     0.640    -2.548     0.043
+N#CC1(OCNC1)C#N
+7     2.269     1.610     0.105
+6     1.382     0.893     0.069
+6     0.169     0.025     0.048
+8    -0.599     0.342    -1.108
+6    -1.947     0.657    -0.683
+7    -2.051     0.054     0.646
+6    -0.757     0.326     1.269
+6     0.600    -1.392    -0.015
+7     0.941    -2.491    -0.075
+N#CC1(OCC=C1)C#N
+7     2.037     1.837    -0.017
+6     1.206     1.057    -0.023
+6     0.125     0.027     0.045
+8    -0.690     0.091    -1.105
+6    -2.102     0.163    -0.707
+6    -2.039     0.329     0.779
+6    -0.801     0.266     1.247
+6     0.767    -1.325     0.077
+7     1.191    -2.384     0.063
+N#CC1(CCCC1)C#N
+7     0.296    -2.453    -0.049
+6     0.230    -1.317    -0.080
+6     0.190     0.157    -0.070
+6    -0.574     0.637     1.187
+6    -2.009     0.301     0.865
+6    -2.178     0.622    -0.641
+6    -0.707     0.727    -1.260
+6     1.585     0.623    -0.026
+7     2.673     0.953     0.071
+N#CC1(CCC=C1)C#N
+7    -2.224    -1.615    -0.019
+6    -1.323    -0.917    -0.030
+6    -0.146    -0.041    -0.026
+6     0.803    -0.334    -1.238
+6     2.206    -0.232    -0.695
+6     2.014    -0.430     0.775
+6     0.760    -0.332     1.198
+6    -0.613     1.338     0.003
+7    -0.949     2.428     0.031
+N#CC1(C#N)CNCC1
+7    -2.676    -1.005     0.006
+6    -1.616    -0.588     0.017
+6    -0.223    -0.098    -0.001
+6    -0.235     1.384    -0.036
+7    -0.239     2.519    -0.038
+6     0.600    -0.593     1.238
+7     1.953    -0.492     0.688
+6     2.040    -0.595    -0.795
+6     0.557    -0.702    -1.189
+Ic1ccc(c(c1)I)O
+53    -3.136    -0.363    -0.002
+6    -1.288     0.611     0.007
+6    -1.220     1.984     0.005
+6     0.024     2.631     0.003
+6     1.208     1.868     0.005
+6     1.103     0.471     0.010
+6    -0.129    -0.145     0.019
+53     2.859    -0.648    -0.001
+8     2.417     2.448    -0.014
+Ic1cc(I)cc(c1)I
+53    -2.532     2.406    -0.025
+6    -0.992     0.958     0.127
+6     0.341     1.388     0.089
+6     1.327     0.384     0.098
+53     3.365     0.972    -0.022
+6     1.035    -0.982     0.132
+6    -0.322    -1.339     0.145
+6    -1.362    -0.389     0.190
+53    -0.835    -3.380    -0.027
+IC#Cc1ccccc1
+53     2.219    -0.013     0.033
+6     0.229     0.114    -0.194
+6    -0.969     0.117    -0.212
+6    -2.402     0.063    -0.137
+6    -3.039    -1.173    -0.106
+6    -4.404    -1.252     0.067
+6    -5.165    -0.097     0.197
+6    -4.536     1.140     0.102
+6    -3.162     1.224    -0.063
+Fc1cccc(c1O)F
+9     2.341    -0.554    -0.000
+6     1.146     0.106    -0.003
+6     1.140     1.480    -0.008
+6    -0.056     2.175    -0.003
+6    -1.221     1.432     0.012
+6    -1.162     0.062     0.010
+6     0.009    -0.654     0.005
+8     0.079    -2.016     0.003
+9    -2.316    -0.656    -0.011
+Fc1cccc(c1Br)F
+9    -0.293     2.350     0.032
+6    -0.949     1.170    -0.030
+6    -2.350     1.237     0.019
+6    -3.019    -0.019    -0.013
+6    -2.338    -1.255     0.013
+6    -0.969    -1.197    -0.017
+6    -0.257     0.006    -0.069
+35     1.613     0.006     0.000
+9    -0.242    -2.337     0.029
+Fc1ccc(c(c1)F)O
+9     2.858    -0.367    -0.011
+6     1.531    -0.019     0.000
+6     1.202     1.304     0.018
+6    -0.148     1.683     0.019
+6    -1.130     0.668    -0.014
+6    -0.703    -0.655     0.001
+6     0.603    -1.045    -0.006
+9    -1.660    -1.629     0.014
+8    -2.441     0.917    -0.018
+Fc1ccc(c(c1)F)F
+9     2.915    -0.323     0.001
+6     1.593    -0.003    -0.008
+6     1.228     1.344     0.009
+6    -0.142     1.632    -0.002
+6    -1.056     0.595     0.002
+6    -0.646    -0.713    -0.002
+6     0.685    -1.043    -0.003
+9    -1.583    -1.697     0.004
+9    -2.382     0.874    -0.003
+Fc1cc(F)cc(c1)F
+9     2.090     1.710    -0.003
+6     1.028     0.878     0.006
+6    -0.255     1.428    -0.001
+6    -1.267     0.464     0.002
+9    -2.542     0.909    -0.003
+6    -1.074    -0.900     0.005
+6     0.229    -1.333     0.004
+6     1.305    -0.474     0.002
+9     0.474    -2.659    -0.005
+Fc1cc(F)cc(c1)Br
+9    -2.465     2.335     0.001
+6    -1.786     1.164    -0.002
+6    -2.558    -0.012     0.027
+6    -1.773    -1.170     0.012
+9    -2.407    -2.371    -0.007
+6    -0.402    -1.200    -0.014
+6     0.270     0.017    -0.014
+6    -0.419     1.221    -0.023
+35     2.161     0.005     0.004
+Fc1c[nH]c(=O)[nH]c1=O
+9    -2.392    -0.790     0.005
+6    -1.059    -0.539    -0.006
+6    -0.190    -1.530     0.002
+7     1.173    -1.277    -0.001
+6     1.644     0.008    -0.008
+8     2.847     0.284     0.010
+7     0.695     1.003    -0.005
+6    -0.680     0.854    -0.007
+8    -1.429     1.800     0.005
+Fc1c(F)cccc1F
+9    -0.001     1.898     0.008
+6    -0.001     0.559    -0.008
+6    -1.187    -0.123    -0.025
+9    -2.319     0.590     0.021
+6    -1.220    -1.497    -0.046
+6    -0.002    -2.186     0.006
+6     1.228    -1.503     0.049
+6     1.187    -0.132     0.016
+9     2.317     0.598    -0.024
+Fc1[c-]cc(c(c1)F)F
+9    -2.888    -0.287    -0.039
+6    -1.575    -0.029     0.024
+6    -1.194     1.265     0.005
+6     0.098     1.641     0.010
+6     1.030     0.646     0.013
+6     0.644    -0.687     0.029
+6    -0.690    -1.099     0.047
+9     1.595    -1.685    -0.020
+9     2.359     0.874    -0.022
+F[B-]1(F)OC=CC(=C)O1
+9    -1.494     0.447     1.204
+5    -0.911     0.180    -0.010
+9    -1.722     0.564    -1.020
+8    -0.684    -1.268    -0.095
+6     0.498    -1.829    -0.038
+6     1.659    -1.048     0.038
+6     1.528     0.351    -0.024
+6     2.659     1.228     0.005
+8     0.355     0.920    -0.103
+FC1(F)CNCC1(F)F
+9    -1.437    -0.553    -0.995
+6    -0.772     0.074     0.019
+9    -1.364    -0.397     1.137
+6    -0.847     1.570    -0.127
+7     0.563     1.983    -0.047
+6     1.350     0.917    -0.674
+6     0.716    -0.296    -0.063
+9     0.929    -1.428    -0.763
+9     1.174    -0.517     1.188
+FC1(F)C=CC([C-2]1)(F)F
+9     1.899     1.156     0.232
+6     1.263    -0.023     0.008
+9     2.162    -0.983     0.301
+6     0.665    -0.120    -1.338
+6    -0.665     0.120    -1.338
+6    -1.263     0.023     0.008
+6     0.000    -0.000     0.976
+9    -2.162     0.983     0.301
+9    -1.899    -1.156     0.232
+Cn1cccc(c1=O)O
+6     2.460     0.828    -0.023
+7     1.226     0.035    -0.019
+6     1.287    -1.340     0.002
+6     0.153    -2.087     0.022
+6    -1.122    -1.470     0.014
+6    -1.155    -0.095    -0.015
+6     0.035     0.718     0.000
+8     0.014     1.958     0.041
+8    -2.332     0.599    -0.024
+Cn1ccc(=O)[nH]c1=O
+6     2.592     0.881     0.004
+7     1.145     0.620     0.008
+6     0.183     1.595     0.008
+6    -1.116     1.322    -0.023
+6    -1.585    -0.035    -0.007
+8    -2.753    -0.364     0.009
+7    -0.574    -0.990     0.008
+6     0.789    -0.718     0.002
+8     1.605    -1.598    -0.011
+Cn1c[n+](c(c1C)C)C
+6     2.474     1.035    -0.079
+7     1.077     0.627     0.026
+6     0.016     1.475     0.052
+7    -1.060     0.649     0.014
+6    -0.677    -0.691    -0.021
+6     0.664    -0.705    -0.001
+6     1.634    -1.843     0.048
+6    -1.672    -1.810    -0.034
+6    -2.459     1.051    -0.012
+Cn1c(ccc1C)C#N
+6    -0.084    -1.975     0.029
+7    -0.339    -0.538     0.038
+6     0.633     0.423     0.049
+6     0.015     1.663     0.015
+6    -1.377     1.390    -0.020
+6    -1.569     0.058    -0.001
+6    -2.830    -0.724    -0.059
+6     1.992     0.067     0.023
+7     3.102    -0.235    -0.070
+Cn1[nH]c(=O)c(c1C)[NH3+]
+6     2.387    -1.223     0.275
+7     1.139    -0.645    -0.188
+7    -0.031    -1.391    -0.076
+6    -1.113    -0.558    -0.001
+8    -2.294    -0.940     0.036
+6    -0.554     0.742    -0.020
+6     0.796     0.666    -0.088
+6     1.826     1.737    -0.036
+7    -1.353     1.939     0.112
+Clc1cccc(c1O)Cl
+17    -2.686     0.608    -0.002
+6    -1.208    -0.259     0.011
+6    -1.223    -1.658     0.006
+6    -0.052    -2.385    -0.005
+6     1.172    -1.655    -0.008
+6     1.169    -0.304    -0.000
+6     0.007     0.440     0.003
+8     0.106     1.793    -0.004
+17     2.685     0.555     0.002
+Clc1cccc(c1N)Cl
+17     2.698    -0.595     0.020
+6     1.190     0.265    -0.012
+6     1.211     1.643    -0.027
+6     0.001     2.334    -0.008
+6    -1.210     1.641     0.014
+6    -1.190     0.268     0.003
+6     0.003    -0.491    -0.013
+7    -0.006    -1.845    -0.042
+17    -2.698    -0.593     0.011
+Clc1ccc(c(c1)[NH3+])Cl
+17     3.234     0.017     0.033
+6     1.520    -0.140    -0.050
+6     0.916    -1.398    -0.051
+6    -0.455    -1.441    -0.011
+6    -1.244    -0.308     0.014
+6    -0.631     0.933    -0.026
+6     0.735     1.028    -0.027
+7    -1.419     2.172    -0.005
+17    -2.958    -0.426     0.021
+Clc1ccc(c(c1)N)Cl
+17     3.235    -0.016     0.015
+6     1.503     0.146    -0.017
+6     0.896     1.416    -0.017
+6    -0.488     1.449    -0.011
+6    -1.241     0.322     0.007
+6    -0.629    -0.990    -0.005
+6     0.759    -1.005    -0.028
+7    -1.378    -2.116     0.001
+17    -2.961     0.399     0.009
+Clc1ccc(c(c1)Cl)O
+17     3.057    -0.519    -0.013
+6     1.433     0.112     0.015
+6     1.224     1.455     0.013
+6    -0.079     1.975     0.008
+6    -1.175     1.082    -0.001
+6    -0.914    -0.275     0.017
+6     0.370    -0.773     0.024
+17    -2.248    -1.383    -0.003
+8    -2.439     1.531    -0.022
+Clc1ccc(c(c1)Cl)F
+17     3.113     0.499     0.005
+6     1.480    -0.122    -0.002
+6     1.243    -1.499    -0.009
+6    -0.083    -1.944    -0.006
+6    -1.115    -1.021     0.004
+6    -0.870     0.341    -0.007
+6     0.440     0.808    -0.008
+17    -2.205     1.451     0.000
+9    -2.387    -1.468     0.008
+Clc1ccc(c(c1)Cl)Cl
+17     3.446    -0.168     0.029
+6     1.745     0.180    -0.026
+6     1.338     1.500    -0.018
+6    -0.025     1.813    -0.029
+6    -0.945     0.756    -0.023
+6    -0.500    -0.562    -0.035
+6     0.842    -0.867    -0.045
+17    -1.638    -1.875     0.005
+17    -2.640     1.087     0.026
+Clc1ccc(c(c1)Cl)C
+17    -2.988    -0.556     0.022
+6    -1.379     0.125    -0.031
+6    -1.213     1.509    -0.018
+6     0.096     1.988    -0.004
+6     1.212     1.163     0.000
+6     0.970    -0.219    -0.019
+6    -0.302    -0.739    -0.046
+17     2.309    -1.326     0.006
+6     2.620     1.727     0.035
+Clc1ccc(c(c1)Br)O
+17    -3.478     0.926    -0.007
+6    -2.026    -0.028     0.005
+6    -2.100    -1.408     0.001
+6    -0.932    -2.179     0.008
+6     0.320    -1.533    -0.002
+6     0.345    -0.135     0.009
+6    -0.807     0.620     0.024
+35     2.027     0.730    -0.001
+8     1.486    -2.197    -0.010
+Clc1cc(Cl)cc(c1)Cl
+17    -2.192     2.189     0.004
+6    -0.949     0.984    -0.015
+6     0.373     1.361    -0.015
+6     1.332     0.350     0.025
+17     3.013     0.771    -0.007
+6     0.978    -0.980     0.028
+6    -0.361    -1.307     0.005
+6    -1.353    -0.349    -0.002
+17    -0.828    -2.980    -0.006
+Clc1c[nH]c(=O)[nH]c1=O
+17     2.483     0.449     0.035
+6     0.770     0.339    -0.045
+6     0.000     1.431    -0.042
+7    -1.363     1.334    -0.035
+6    -2.021     0.140     0.001
+8    -3.238     0.045     0.069
+7    -1.216    -0.978    -0.024
+6     0.188    -0.993    -0.032
+8     0.793    -2.039    -0.007
+Clc1c(Cl)cccc1Cl
+17     0.011     1.876     0.022
+6     0.006     0.168     0.016
+6     1.183    -0.527     0.024
+17     2.695     0.293    -0.027
+6     1.214    -1.919     0.018
+6    -0.005    -2.567     0.029
+6    -1.218    -1.921    -0.017
+6    -1.200    -0.545    -0.007
+17    -2.700     0.308    -0.016
+Cl[Si@H]1NC(=CC(=C)N1)C
+17    -2.321     0.044    -0.646
+14    -0.868     0.104     0.824
+7     0.089    -1.308     0.757
+6     1.263    -1.296    -0.050
+6     1.808    -0.123    -0.454
+6     1.429     1.231    -0.121
+6     2.235     2.276    -0.478
+7     0.204     1.418     0.572
+6     1.804    -2.590    -0.467
+ClC1=CC(=C)[C+](C=C1)O
+17    -2.763    -0.120    -0.009
+6    -1.031     0.069     0.005
+6    -0.217    -1.034    -0.014
+6     1.186    -0.861    -0.005
+6     2.032    -2.011     0.037
+6     1.750     0.450    -0.004
+6     0.866     1.548     0.028
+6    -0.496     1.365     0.029
+8     3.052     0.622    -0.036
+ClC1=CC(=C)C(=O)C=C1
+17     2.769     0.117    -0.003
+6     1.031    -0.069    -0.007
+6     0.208     1.028    -0.024
+6    -1.193     0.861    -0.013
+6    -2.019     2.027     0.041
+6    -1.766    -0.447    -0.008
+8    -3.055    -0.633    -0.023
+6    -0.858    -1.545     0.023
+6     0.493    -1.358     0.027
+Cc1occ(c(=O)c1)O
+6    -3.068    -0.425    -0.012
+6    -1.604    -0.227    -0.020
+8    -1.290     1.084     0.040
+6     0.019     1.472     0.041
+6     1.014     0.599    -0.016
+6     0.733    -0.848    -0.009
+8     1.672    -1.658     0.056
+6    -0.649    -1.168    -0.052
+8     2.287     1.022    -0.045
+Cc1cn2c(n1)scc2
+6     3.469     0.345     0.033
+6     2.008     0.029    -0.024
+6     1.383    -1.199    -0.026
+7     0.024    -0.903     0.017
+6    -0.087     0.446     0.003
+7     1.086     1.054    -0.014
+16    -1.741     0.939     0.002
+6    -2.222    -0.725    -0.003
+6    -1.196    -1.579     0.009
+Cc1cccc(c1O)C
+6    -2.555     0.558     0.008
+6    -1.201    -0.093    -0.011
+6    -1.068    -1.473    -0.029
+6     0.167    -2.099     0.003
+6     1.294    -1.299     0.024
+6     1.220     0.091     0.014
+6    -0.045     0.677     0.018
+8    -0.212     2.041     0.001
+6     2.470     0.918    -0.028
+Cc1cccc(c1N)C
+6    -2.531    -0.776    -0.006
+6    -1.224    -0.029    -0.002
+6    -1.194     1.357    -0.014
+6     0.004     2.097     0.011
+6     1.192     1.353     0.008
+6     1.217    -0.028    -0.001
+6    -0.004    -0.739     0.010
+7     0.011    -2.115     0.010
+6     2.527    -0.769    -0.017
+Cc1cccc(c1Cl)C
+6    -0.329     2.532    -0.006
+6     0.398     1.218     0.009
+6     1.793     1.203     0.014
+6     2.449     0.004    -0.006
+6     1.784    -1.200    -0.006
+6     0.400    -1.224    -0.004
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+6    -1.183     0.745     0.601
+6     0.166     2.098    -0.932
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+6    -0.620     1.141     0.097
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+6    -1.378     1.904     0.020
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+6    -0.549    -1.204    -0.471
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+6    -2.725     0.002    -0.555
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+8    -0.485    -1.159     0.345
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+6    -1.467     0.014    -1.570
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+6    -0.919     1.139    -0.550
+6     0.241     1.840     0.131
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+6    -1.837    -0.202     1.367
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+6     0.759     1.067    -0.012
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+6    -1.167    -0.649     0.008
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+6    -1.581     1.868    -0.000
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+6     0.012    -1.567     0.092
+6     2.616    -1.077    -0.066
+6     1.540     1.896     0.001
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+7     0.629    -0.142    -1.234
+6    -0.710    -0.231    -1.282
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+6    -2.436    -0.947     0.533
+6    -1.713     1.438     0.192
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+6    -0.938     0.261     0.021
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+6     1.206     0.233    -1.269
+6     1.867     0.501     0.081
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+6     0.083    -1.637    -0.066
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+6    -0.159     0.030    -1.120
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+6    -0.116     0.343     1.111
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+8    -0.591    -1.266     0.124
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+8    -0.584     1.247     0.163
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+8    -0.475    -1.254     0.022
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+8    -0.478     1.260    -0.007
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+7     0.468     1.280    -0.056
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+7     0.464    -1.262    -0.082
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+6     1.455    -0.098    -0.070
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+6    -0.621     1.167    -0.032
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+8    -2.178     0.267    -0.062
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+8    -0.619     1.882     0.013
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+6    -0.784     0.750    -0.000
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+6    -1.866    -1.506    -0.205
+6     0.977    -0.022     1.348
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+6     1.283    -0.073    -0.101
+6     1.234     1.433    -0.187
+7     0.019     1.968     0.451
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+6    -2.419    -0.751    -0.143
+6    -0.003    -0.808     0.033
+8    -0.040    -2.015     0.267
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+6     1.369     0.025     0.130
+6     0.532     1.199     0.777
+6    -0.800     1.201    -0.040
+7    -0.400     0.621    -1.352
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+6    -0.535    -1.548    -0.308
+6    -1.293    -1.041     0.886
+6    -1.816     0.298     0.593
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+6     2.619     0.743    -0.153
+6     1.360     0.378    -0.039
+6     0.178     1.187    -0.545
+6    -1.030     0.351    -0.061
+7    -0.525    -0.260     1.226
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+6    -1.108    -0.927    -0.900
+6    -2.319     1.121     0.079
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+6    -2.401    -0.746    -0.126
+6    -1.271    -0.063     0.073
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+7    -0.005     1.956    -0.412
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+8     0.006    -2.048    -0.005
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+6    -0.050     2.024    -0.527
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+6     2.409    -0.695     0.263
+6     0.027    -0.768    -0.104
+8     0.082    -1.949    -0.406
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+6     2.339    -0.932     0.331
+7     2.506     0.363    -0.405
+6     1.546     1.397     0.115
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+6    -2.138     0.862    -0.009
+6    -1.028     1.625     0.080
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+6    -1.312     1.457    -0.473
+6     0.037     0.753    -0.794
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+6     1.359    -1.751     0.023
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+7    -0.609    -0.513    -0.472
+6    -1.747     0.079     0.040
+8    -2.668    -0.381     0.659
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+6     0.013    -0.053    -1.609
+6    -1.258    -0.019    -0.743
+6    -1.237     1.179     0.202
+6     0.004     0.833     1.027
+6     1.242     1.172     0.219
+6     1.274    -0.031    -0.731
+6     1.224    -1.168     0.289
+6    -0.016    -0.763     1.071
+6    -1.245    -1.151     0.276
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+8    -1.447    -1.152    -0.020
+6    -0.157    -0.690     0.002
+6    -0.146     0.690    -0.000
+8    -1.432     1.162    -0.052
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+8    -2.089    -0.536     0.306
+6    -1.071    -1.455    -0.088
+6     0.245    -0.740    -0.076
+6     0.285     0.611     0.015
+7    -0.823     1.472     0.063
+7     1.585     0.993     0.076
+7     2.402    -0.102     0.029
+6     1.596    -1.147    -0.079
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+7     1.514    -1.127     0.075
+6     0.192    -0.698     0.021
+6     0.194     0.704     0.018
+7     1.531     1.131     0.099
+6    -0.983     1.414    -0.007
+6    -2.183     0.691    -0.034
+6    -2.184    -0.690    -0.029
+6    -0.983    -1.413     0.013
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+6    -2.265    -0.924     0.408
+7    -2.540     0.318    -0.349
+6    -1.581     1.352     0.082
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+6    -0.966    -1.543    -0.065
+16     1.785    -0.802    -0.043
+6     2.111     0.892     0.049
+6     0.994     1.635     0.070
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+7     2.171    -0.590     0.281
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+6    -0.222    -0.722    -0.029
+6    -0.258     0.645     0.038
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+7    -1.551     1.012     0.038
+7    -2.389    -0.054    -0.012
+6    -1.572    -1.123    -0.046
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+6    -0.824     1.896    -0.006
+7     0.461     1.454    -0.564
+6     1.444     1.088     0.478
+6     2.171    -0.212     0.141
+7     1.203    -1.179    -0.476
+6     0.182    -1.712     0.491
+6    -1.233    -1.713    -0.023
+7    -1.764    -0.366    -0.400
+6    -1.622     0.759     0.598
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+6     1.644     1.263    -0.013
+6     0.221     0.782    -0.003
+6     0.179    -0.615     0.000
+7     1.492    -1.135    -0.000
+7    -0.919    -1.362    -0.005
+6    -2.075    -0.663    -0.003
+6    -2.145     0.711     0.010
+6    -0.967     1.460     0.001
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+6     2.492    -0.009    -0.338
+6     1.670     1.269     0.162
+6     0.251     0.706     0.070
+6     0.231    -0.707     0.092
+6     1.664    -1.265     0.139
+6    -0.978    -1.422     0.018
+6    -2.179    -0.697    -0.075
+6    -2.186     0.711    -0.072
+6    -0.964     1.414     0.004
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+6    -1.956    -1.014    -0.252
+6    -2.052     0.472    -0.482
+7    -1.226     1.209     0.516
+6     0.198     0.780     0.615
+6     0.374    -0.725     0.690
+6    -0.506    -1.469    -0.314
+6     1.866    -0.860     0.423
+7     2.120     0.191    -0.592
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+6    -0.951    -1.395    -0.008
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+7     1.667     1.108    -0.013
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+6    -1.058    -1.524    -0.005
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+8     1.934    -1.471     0.008
+6    -1.867     1.724     0.002
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+6     0.711     1.411     0.005
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+6     0.673    -1.148     0.006
+8    -0.070    -2.122    -0.020
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+6    -1.210     1.924    -0.021
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+6    -1.177    -1.947    -0.001
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+6    -0.017    -2.563    -0.002
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+8     2.407    -2.140    -0.053
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+6    -1.223     1.698    -0.006
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+6    -0.195    -0.534    -0.042
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+8     2.402     2.143     0.011
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+6    -1.097    -0.228     0.001
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+35    -2.626     0.849     0.001
+7    -2.445    -2.230    -0.001
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+6     0.114    -1.428    -0.018
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+6    -1.263     0.585     0.035
+6    -0.108     1.359     0.025
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+35    -0.274     3.251    -0.006
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+7    -1.920    -0.947    -0.013
+6    -0.549    -1.048     0.010
+8    -0.002    -2.149     0.015
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+6     0.523     0.796     1.214
+6     0.999     1.820     0.187
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+6     2.026    -1.726     0.284
+6     0.607    -1.379    -0.219
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+6    -0.266    -0.116    -0.026
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+6     2.712     2.021     0.019
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+16     1.968    -0.398    -0.052
+7     1.406     1.050     0.019
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+7    -1.267     1.148    -0.022
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+6    -0.051    -0.688     0.002
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+6    -0.151     0.622    -0.015
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+7    -1.742    -0.867     0.009
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+6    -1.778     0.905     0.004
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+7    -0.621    -1.620    -0.009
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+7    -2.138    -0.126     0.053
+5    -1.376     1.317    -0.020
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+6     0.664     1.422    -0.015
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+6    -0.500    -0.693    -0.022
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+6    -2.016    -0.780    -0.004
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+6    -0.633    -1.646     0.008
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+7    -1.338    -1.087    -0.003
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+7     0.431     0.781    -0.002
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+7     0.482    -0.761     0.013
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+16    -1.520    -0.864    -0.003
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+7    -0.684     1.620    -0.002
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+6    -3.022    -0.273     0.020
+6    -1.823    -0.391     0.007
+6    -0.410    -0.538    -0.020
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+6     1.823     0.391    -0.007
+6     3.022     0.273    -0.020
+14     4.803    -0.157     0.006
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+6    -1.416    -0.001     0.014
+6    -0.689     1.202     0.008
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+6     1.416     0.001    -0.014
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+6    -0.698    -1.201     0.008
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+8    -1.991     0.088    -0.052
+14    -1.526     1.635    -0.067
+8     0.085     1.717     0.027
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+8     2.003    -0.096     0.042
+14     1.518    -1.626    -0.124
+8    -0.090    -1.704     0.098
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+7     0.311    -1.288    -0.262
+6    -1.113    -1.638    -0.341
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+7    -0.122     0.872     0.354
+8    -2.219     1.169    -0.674
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+6    -0.446    -0.716    -0.000
+8    -1.677    -1.309    -0.007
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+6    -0.477     0.722     0.003
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+8    -1.658    -1.373    -0.031
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+6    -1.187     1.153    -0.026
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+6    -0.019    -0.904     0.009
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+6    -1.831    -0.764    -0.009
+7    -1.902     0.590    -0.014
+6    -0.743     1.341     0.015
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+7    -1.147    -1.052    -0.024
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+8    -2.379     0.849     0.016
+6    -0.001     1.087    -0.005
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+6    -1.060     1.097    -0.017
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+6    -0.155     0.938    -0.032
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+6    -0.834    -1.312    -0.025
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+15    -0.742     0.003     0.031
+8    -0.975    -0.079     1.500
+8     0.168    -1.235    -0.429
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+6     1.528     1.254     0.195
+8     0.169     1.250    -0.333
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+6     0.424    -0.062    -0.285
+6    -0.809    -0.727    -0.030
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+7    -1.086     1.571     0.051
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+6    -0.408    -0.775     0.003
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+6    -0.758    -1.380    -0.009
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+6    -1.070     0.386    -0.021
+7     0.105     1.033    -0.054
+7    -2.177     1.131     0.025
+Nc1cn[nH+]c(n1)N
+7    -2.321    -0.963     0.014
+6    -1.163    -0.336    -0.009
+6    -1.123     1.117    -0.018
+7     0.012     1.734     0.001
+7     1.121     0.960     0.014
+6     1.101    -0.382     0.011
+7    -0.052    -1.060    -0.007
+7     2.256    -1.014    -0.009
+Nc1ccncc1Br
+7     0.361     2.257     0.017
+6     0.961     1.043    -0.009
+6     2.384     0.966    -0.016
+6     2.976    -0.281    -0.005
+7     2.299    -1.444     0.004
+6     0.970    -1.367     0.011
+6     0.292    -0.173     0.012
+35    -1.606    -0.171    -0.003
+Nc1ccnc(n1)N
+7     2.370     0.906    -0.026
+6     1.200     0.233    -0.000
+6     1.149    -1.177     0.042
+6    -0.106    -1.713     0.010
+7    -1.245    -0.988    -0.048
+6    -1.087     0.339    -0.004
+7     0.090     0.990     0.013
+7    -2.207     1.081     0.020
+Nc1ccnc(n1)C
+7     2.336     0.902    -0.003
+6     1.185     0.242     0.009
+6     1.113    -1.181     0.003
+6    -0.146    -1.683     0.000
+7    -1.280    -0.974    -0.005
+6    -1.116     0.359    -0.002
+7     0.058     0.986    -0.006
+6    -2.336     1.198     0.006
+Nc1ccccc1[NH3+]
+7    -1.671    -1.471    -0.030
+6    -0.513    -0.724     0.020
+6     0.740    -1.378     0.028
+6     1.911    -0.621    -0.006
+6     1.831     0.743    -0.019
+6     0.627     1.412    -0.004
+6    -0.524     0.682     0.008
+7    -1.822     1.374     0.007
+Nc1ccccc1O
+7     1.724    -1.395    -0.024
+6     0.489    -0.725     0.030
+6    -0.718    -1.395     0.016
+6    -1.888    -0.679    -0.014
+6    -1.918     0.696    -0.013
+6    -0.711     1.369     0.004
+6     0.473     0.673     0.007
+8     1.698     1.267    -0.002
+Nc1ccccc1N
+7    -1.841     1.329    -0.013
+6    -0.571     0.691     0.014
+6     0.596     1.425     0.004
+6     1.831     0.773     0.003
+6     1.927    -0.610    -0.011
+6     0.765    -1.359    -0.001
+6    -0.494    -0.735     0.004
+7    -1.635    -1.488     0.002
+Nc1ccccc1I
+7     0.973    -2.225     0.021
+6     1.537    -0.995     0.005
+6     2.927    -0.847    -0.017
+6     3.525     0.388    -0.037
+6     2.744     1.554     0.007
+6     1.358     1.421     0.034
+6     0.764     0.189     0.029
+53    -1.324     0.084    -0.004
+Nc1ccccc1F
+7    -1.503     1.630    -0.038
+6    -0.385     0.816     0.031
+6     0.915     1.342     0.026
+6     2.026     0.514    -0.006
+6     1.847    -0.850    -0.016
+6     0.592    -1.418    -0.015
+6    -0.484    -0.562     0.010
+9    -1.744    -1.102     0.009
+Nc1ccccc1Cl
+7    -0.467    -2.127    -0.009
+6     0.285    -0.959    -0.004
+6     1.693    -1.038     0.004
+6     2.458     0.100     0.015
+6     1.883     1.377    -0.005
+6     0.474     1.434    -0.016
+6    -0.286     0.298     0.001
+17    -2.020     0.430     0.005
+Nc1ccccc1Br
+7     0.426     2.203    -0.030
+6     1.028     0.999     0.013
+6     2.437     0.892     0.022
+6     3.048    -0.323     0.014
+6     2.326    -1.509    -0.022
+6     0.932    -1.425    -0.012
+6     0.309    -0.202    -0.001
+35    -1.590    -0.150     0.003
+Nc1cccc(n1)F
+7     2.313    -1.127     0.016
+6     1.232    -0.325    -0.015
+6     1.344     1.079    -0.003
+6     0.206     1.831     0.002
+6    -1.055     1.235     0.008
+6    -1.016    -0.141    -0.004
+7     0.035    -0.924    -0.011
+9    -2.181    -0.815     0.005
+Nc1cccc(c1)O
+7    -2.402     1.062    -0.016
+6    -1.235     0.332     0.018
+6    -1.273    -1.073    -0.008
+6    -0.103    -1.787    -0.009
+6     1.153    -1.162     0.011
+6     1.169     0.241     0.008
+6    -0.009     0.965     0.022
+8     2.327     0.935    -0.018
+Nc1cccc(c1)N
+7    -2.423    -0.975     0.005
+6    -1.262    -0.345    -0.003
+6    -1.211     1.094     0.019
+6    -0.018     1.764    -0.001
+6     1.193     1.099    -0.016
+6     1.275    -0.333    -0.007
+6     0.007    -1.028    -0.025
+7     2.437    -0.955     0.022
+Nc1cccc(c1)F
+7     2.485     1.085    -0.024
+6     1.284     0.330     0.024
+6     1.332    -1.062     0.008
+6     0.157    -1.800    -0.011
+6    -1.047    -1.178    -0.002
+6    -1.076     0.195     0.001
+6     0.061     0.956     0.020
+9    -2.282     0.818    -0.007
+Nc1cccc(c1)Cl
+7    -2.678    -1.465     0.043
+6    -1.644    -0.506    -0.038
+6    -1.978     0.862     0.026
+6    -0.980     1.826     0.027
+6     0.379     1.473    -0.026
+6     0.693     0.115    -0.046
+6    -0.303    -0.869    -0.064
+17     2.357    -0.404     0.024
+Nc1cccc(=[NH2+])[nH]1
+7     2.290     1.035     0.010
+6     1.199     0.287    -0.002
+6     1.222    -1.136    -0.024
+6    -0.008    -1.786    -0.002
+6    -1.206    -1.120     0.027
+6    -1.198     0.287     0.000
+7    -2.299     1.023    -0.014
+7     0.001     0.915     0.005
+Nc1cccc(=N)[nH]1
+7    -2.259    -1.101    -0.005
+6    -1.195    -0.310     0.006
+6    -1.257     1.079    -0.003
+6    -0.088     1.796    -0.004
+6     1.163     1.180     0.004
+6     1.239    -0.210     0.000
+7     2.330    -1.038    -0.006
+7     0.047    -0.892     0.007
+Nc1ccc(cc1)O
+7    -2.882     0.036    -0.007
+6    -1.453    -0.009    -0.031
+6    -0.752    -1.205     0.007
+6     0.651    -1.239     0.026
+6     1.356    -0.019     0.018
+6     0.660     1.205     0.038
+6    -0.736     1.186    -0.003
+8     2.729     0.030    -0.036
+Nc1ccc(cc1)I
+7    -4.694     0.075     0.035
+6    -3.309     0.035    -0.021
+6    -2.531     1.191    -0.008
+6    -1.169     1.133    -0.012
+6    -0.487    -0.086    -0.003
+6    -1.274    -1.230    -0.000
+6    -2.652    -1.190    -0.017
+53     1.599     0.006     0.002
+Nc1ccc(cc1)Cl
+7    -3.352     0.025     0.054
+6    -2.005    -0.009     0.006
+6    -1.289    -1.234    -0.020
+6     0.120    -1.195    -0.040
+6     0.789    -0.004    -0.021
+6     0.089     1.197    -0.036
+6    -1.276     1.193    -0.027
+17     2.534     0.007     0.025
+Nc1ccc(cc1)Br
+7    -4.129     0.053    -0.001
+6    -2.762    -0.022    -0.021
+6    -2.043    -1.249    -0.001
+6    -0.629    -1.203     0.017
+6     0.022    -0.006     0.022
+6    -0.652     1.194     0.028
+6    -2.034     1.184    -0.012
+35     1.941     0.006    -0.005
+Nc1cc[nH]c(=[NH2+])n1
+7    -2.334     0.951    -0.009
+6    -1.190     0.279    -0.004
+6    -1.188    -1.153     0.014
+6     0.032    -1.745    -0.006
+7     1.168    -1.004    -0.005
+6     1.130     0.335     0.000
+7     2.253     1.008    -0.002
+7    -0.045     1.004     0.011
+Nc1cc[nH]c(=O)n1
+7     2.340     0.995    -0.023
+6     1.227     0.288    -0.003
+6     1.231    -1.128    -0.007
+6     0.058    -1.763     0.005
+7    -1.116    -1.072     0.001
+6    -1.108     0.321     0.001
+8    -2.191     0.924    -0.025
+7     0.072     0.978     0.053
+Nc1cc[nH+]c(n1)[O-]
+7    -2.323    -1.030    -0.002
+6    -1.208    -0.289    -0.007
+6    -1.260     1.136     0.005
+6    -0.079     1.771    -0.002
+7     1.112     1.073    -0.000
+6     1.103    -0.310     0.003
+7    -0.065    -0.972     0.009
+8     2.200    -0.918    -0.004
+Nc1cc[nH+]c(n1)N
+7     2.325    -0.960     0.002
+6     1.189    -0.281    -0.003
+6     1.184     1.159     0.033
+6    -0.030     1.771    -0.004
+7    -1.168     1.004    -0.022
+6    -1.113    -0.350    -0.009
+7     0.049    -1.009    -0.026
+7    -2.262    -1.006     0.031
+Nc1cc[nH+]c(n1)C
+7    -2.299    -0.957     0.014
+6    -1.167    -0.268     0.003
+6    -1.137     1.155    -0.015
+6     0.084     1.735    -0.009
+7     1.200     0.982     0.023
+6     1.122    -0.370     0.002
+7    -0.020    -0.996    -0.018
+6     2.402    -1.121    -0.003
+Nc1cc(n[nH]1)C#N
+7    -2.825     0.693     0.009
+6    -1.547     0.272    -0.004
+6    -0.354     0.981    -0.007
+6     0.644    -0.028     0.002
+7     0.150    -1.249     0.008
+7    -1.208    -1.039    -0.010
+6     2.065     0.182     0.001
+7     3.189     0.389     0.000
+Nc1c(cn[nH]1)C#N
+7    -0.270    -2.117     0.010
+6    -0.525    -0.783    -0.007
+6     0.337     0.293     0.010
+6    -0.489     1.430     0.016
+7    -1.757     1.119    -0.005
+7    -1.771    -0.269    -0.012
+6     1.744     0.259    -0.002
+7     2.883     0.240    -0.008
+NC1=NC(=O)C(=C)S1
+7    -2.501    -0.803    -0.006
+6    -1.232    -0.476    -0.005
+7    -0.249    -1.360     0.038
+6     0.966    -0.753     0.008
+8     2.032    -1.381    -0.032
+6     0.898     0.746     0.016
+6     1.969     1.554     0.015
+16    -0.786     1.232    -0.011
+NC1=C(CCS1)C#N
+7     0.133    -2.021     0.067
+6    -0.173    -0.721    -0.016
+6     0.667     0.355    -0.066
+6    -0.008     1.699    -0.208
+6    -1.445     1.468     0.322
+16    -1.876    -0.276    -0.062
+6     2.067     0.205    -0.005
+7     3.211     0.075     0.052
+N=c1cccccc1
+7     2.568    -0.047    -0.069
+6     1.266    -0.096    -0.002
+6     0.646     1.281     0.073
+6    -0.718     1.568     0.017
+6    -1.847     0.744    -0.048
+6    -1.944    -0.628    -0.045
+6    -0.874    -1.520     0.030
+6     0.475    -1.294     0.055
+N=c1[cH-]cc(cc1)N
+7     2.728     0.032    -0.045
+6     1.432    -0.070     0.029
+6     0.715     1.196    -0.013
+6    -0.618     1.227     0.032
+6    -1.433     0.019     0.078
+6    -0.698    -1.229    -0.001
+6     0.611    -1.243     0.014
+7    -2.735     0.053    -0.074
+N=C1NCCCCN1
+7     2.538     0.034    -0.023
+6     1.187    -0.072    -0.000
+7     0.587     1.093     0.217
+6    -0.721     1.531    -0.287
+6    -1.910     0.773     0.245
+6    -1.952    -0.651    -0.281
+6    -0.837    -1.496     0.312
+7     0.503    -1.200    -0.184
+N=C1NC(=O)C(=O)N1
+7    -2.694     0.014     0.002
+6    -1.441    -0.065     0.009
+7    -0.559    -1.166    -0.013
+6     0.750    -0.743     0.006
+8     1.742    -1.429     0.001
+6     0.697     0.776     0.010
+8     1.654     1.508    -0.004
+7    -0.631     1.087    -0.008
+N=C1NC(=O)C(=C)S1
+7    -2.526    -0.838    -0.156
+6    -1.338    -0.433     0.009
+7    -0.259    -1.309     0.110
+6     1.009    -0.752     0.037
+8     2.031    -1.401    -0.018
+6     0.908     0.733    -0.009
+6     2.014     1.489    -0.131
+16    -0.768     1.248     0.064
+N=C1C=CC(O1)(C)C
+7     2.451     0.534    -0.007
+6     1.245     0.085    -0.033
+6     0.848    -1.290     0.039
+6    -0.487    -1.373     0.071
+6    -1.051     0.030     0.012
+8     0.158     0.873    -0.121
+6    -1.714     0.485     1.304
+6    -1.910     0.276    -1.224
+N=C1C=CC(=O)C=C1
+7     2.765     0.033     0.060
+6     1.473    -0.040     0.005
+6     0.689    -1.276    -0.030
+6    -0.641    -1.250    -0.042
+6    -1.394     0.012     0.008
+8    -2.613     0.028     0.049
+6    -0.603     1.248    -0.025
+6     0.732     1.229    -0.052
+N=C1C=CC(=N)C=C1
+7    -2.729    -0.004    -0.000
+6    -1.433     0.059    -0.003
+6    -0.713    -1.213     0.004
+6     0.623    -1.275    -0.004
+6     1.433    -0.059     0.003
+7     2.729     0.004     0.000
+6     0.713     1.213    -0.004
+6    -0.623     1.275     0.004
+N1[BH-]=[NH+]C2=C1[NH+]=[BH-]N2
+7    -1.281    -1.172    -0.010
+5    -2.153    -0.005     0.011
+7    -1.275     1.177     0.014
+6    -0.001     0.697    -0.017
+6    -0.003    -0.698    -0.012
+7     1.281    -1.175     0.014
+5     2.162     0.001     0.010
+7     1.272     1.174    -0.008
+N1C[C@H]2[C@@H](C1)CCN2
+7    -1.741    -0.053     0.669
+6    -1.153    -1.279     0.097
+6     0.089    -0.762    -0.654
+6    -0.045     0.772    -0.671
+6    -1.483     1.043    -0.273
+6     0.980     1.261     0.339
+6     2.062     0.214     0.348
+7     1.355    -1.018     0.028
+N1C[C@@H]2[C@H](C1)CON2
+7     1.932     0.012    -0.627
+6     1.418     1.135     0.162
+6     0.011     0.745     0.662
+6     0.033    -0.798     0.639
+6     1.402    -1.190     0.062
+6    -1.176    -1.159    -0.249
+8    -2.023    -0.022    -0.152
+7    -1.069     1.101    -0.294
+N1C[C@@H]2[C@H](C1)CCN2
+7     1.820    -0.199    -0.582
+6     1.521     0.977     0.288
+6     0.072     0.746     0.704
+6    -0.124    -0.778     0.715
+6     0.888    -1.320    -0.306
+6    -1.586    -0.966     0.301
+6    -1.835     0.156    -0.704
+7    -0.909     1.216    -0.274
+N1CNCNCNC1
+7    -0.180    -1.291    -0.430
+6     1.074    -1.332     0.313
+7     1.957    -0.232    -0.051
+6     1.463     1.155    -0.212
+7     0.180     1.291     0.430
+6    -1.074     1.332    -0.313
+7    -1.957     0.232     0.051
+6    -1.463    -1.155     0.212
+N1CC=C2[C@H](C1)CC2
+7     1.877     0.590    -0.156
+6     1.817    -0.842     0.268
+6     0.432    -1.473     0.068
+6    -0.574    -0.677    -0.268
+6    -0.581     0.808    -0.406
+6     0.693     1.417     0.160
+6    -1.899     0.783     0.408
+6    -2.077    -0.704    -0.048
+N#[N+]c1ccccc1
+7    -2.892     0.061     0.049
+7    -1.826    -0.067    -0.014
+6    -0.410    -0.064    -0.042
+6     0.171     1.192    -0.028
+6     1.550     1.237     0.003
+6     2.276     0.076     0.039
+6     1.647    -1.163     0.024
+6     0.270    -1.272    -0.037
+N#Cc1csc(c1)C
+7     3.473     0.254     0.009
+6     2.340     0.147    -0.007
+6     0.910     0.026    -0.001
+6     0.296    -1.206    -0.016
+16    -1.423    -1.001     0.005
+6    -1.284     0.729     0.011
+6     0.012     1.129    -0.003
+6    -2.527     1.552    -0.008
+N#Cc1cncnc1
+7    -3.109     0.008    -0.020
+6    -1.959    -0.015     0.005
+6    -0.525    -0.021     0.030
+6     0.188     1.189     0.008
+7     1.513     1.212    -0.006
+6     2.127     0.023    -0.012
+7     1.556    -1.190    -0.009
+6     0.215    -1.210     0.010
+N#Cc1ccncc1
+7     3.103     0.000    -0.000
+6     1.957     0.000     0.000
+6     0.516     0.000    -0.000
+6    -0.171     1.217    -0.001
+6    -1.569     1.150     0.001
+7    -2.241    -0.000    -0.000
+6    -1.568    -1.150    -0.001
+6    -0.170    -1.217     0.001
+N#Cc1cccnc1
+7     3.066    -0.040    -0.027
+6     1.928    -0.036    -0.004
+6     0.493     0.010     0.022
+6    -0.140     1.252     0.018
+6    -1.516     1.257     0.010
+6    -2.210     0.060    -0.042
+7    -1.602    -1.130    -0.015
+6    -0.263    -1.178     0.046
+N#Cc1ccccn1
+7     3.029     0.041    -0.029
+6     1.881     0.043     0.010
+6     0.429     0.048     0.022
+6    -0.262     1.258     0.021
+6    -1.651     1.199    -0.008
+6    -2.272    -0.039    -0.028
+6    -1.487    -1.198    -0.005
+7    -0.144    -1.167     0.018
+N#Cc1ccccc1
+7    -3.071    -0.011     0.077
+6    -1.925     0.010    -0.020
+6    -0.487     0.015    -0.072
+6     0.218    -1.191    -0.058
+6     1.591    -1.206     0.022
+6     2.347    -0.015     0.073
+6     1.606     1.196     0.014
+6     0.233     1.204    -0.047
+N#Cc1cccc[nH+]1
+7     3.032     0.073    -0.014
+6     1.897    -0.029     0.008
+6     0.449    -0.003     0.008
+6    -0.208     1.209     0.004
+6    -1.587     1.236     0.005
+6    -2.272     0.037    -0.015
+6    -1.561    -1.149    -0.007
+7    -0.217    -1.189     0.012
+N#Cc1cc[nH+]cc1
+7    -3.057     0.011    -0.036
+6    -1.912    -0.003     0.007
+6    -0.546    -0.000     0.027
+6     0.174     1.159     0.037
+6     1.556     1.143    -0.010
+7     2.205     0.008    -0.038
+6     1.546    -1.139    -0.001
+6     0.175    -1.182     0.027
+N#C[C@@H]1CNC(=O)C1
+7     2.396    -0.997     0.554
+6     1.736    -0.299    -0.069
+6     0.829     0.619    -0.790
+6     0.230     1.600     0.300
+7    -0.856     0.783     0.811
+6    -1.273    -0.206    -0.018
+8    -2.167    -1.001     0.212
+6    -0.430    -0.131    -1.297
+N#C[C@@H]1CCCC1=O
+7    -2.742    -0.308     0.239
+6    -1.650    -0.376    -0.072
+6    -0.246    -0.440    -0.527
+6     0.566    -1.565     0.131
+6     2.023    -1.079     0.034
+6     1.947     0.442     0.212
+6     0.526     0.821    -0.078
+8     0.025     1.919     0.015
+N#CC=C1NCCN1
+7    -3.241     0.472     0.045
+6    -2.254    -0.118     0.002
+6    -1.040    -0.931    -0.022
+6     0.227    -0.344    -0.067
+7     0.547     0.969    -0.079
+6     1.987     1.172     0.069
+6     2.580    -0.226     0.002
+7     1.406    -1.059     0.048
+N#CC=C(C#N)C#N
+7    -2.940    -0.474     0.017
+6    -1.851    -0.753    -0.016
+6    -0.399    -1.196    -0.012
+6     0.498    -0.206     0.003
+6     0.064     1.178     0.005
+7    -0.225     2.279    -0.007
+6     1.881    -0.458     0.005
+7     3.000    -0.574     0.003
+N#CC1CCNCC1
+7     2.425    -0.056    -0.842
+6     1.626     0.043    -0.022
+6     0.562     0.121     1.025
+6    -0.272    -1.170     0.916
+6    -1.009    -1.252    -0.411
+7    -1.901    -0.105    -0.588
+6    -1.131     1.140    -0.580
+6    -0.386     1.307     0.740
+N#CC1CCCCC1
+7     2.418    -0.111     0.798
+6     1.580     0.101     0.047
+6     0.502     0.280    -0.945
+6    -0.484     1.441    -0.610
+6    -1.289     1.075     0.656
+6    -1.964    -0.288     0.636
+6    -0.930    -1.365     0.315
+6    -0.234    -1.115    -1.032
+N#CC1=CO[H][O]=C1
+7    -2.868     0.013    -0.045
+6    -1.739    -0.025     0.007
+6    -0.325    -0.027     0.031
+6     0.398    -1.227     0.072
+8     1.693    -1.196    -0.048
+1     1.905    -0.042    -0.050
+8     1.660     1.227    -0.027
+6     0.385     1.226     0.047
+N#C/N=C\1/NCCS1
+7     3.139     0.424    -0.044
+6     2.186    -0.218    -0.002
+7     1.161    -1.063     0.025
+6    -0.038    -0.559     0.013
+7    -1.124    -1.355     0.004
+6    -2.419    -0.691    -0.021
+6    -2.216     0.781    -0.056
+16    -0.456     1.128     0.031
+Ic1cccc(c1)I
+53    -3.001     0.385    -0.010
+6    -1.193    -0.676     0.072
+6    -1.215    -2.058    -0.001
+6     0.002    -2.703    -0.040
+6     1.207    -2.052    -0.025
+6     1.202    -0.669     0.061
+6    -0.009     0.024     0.127
+53     3.002     0.385    -0.009
+Ic1ccc(cc1)I
+53     3.455    -0.001     0.000
+6     1.363     0.012    -0.009
+6     0.696     1.216    -0.003
+6    -0.680     1.198     0.003
+6    -1.363    -0.012     0.009
+6    -0.696    -1.216     0.003
+6     0.680    -1.198    -0.004
+53    -3.455     0.001    -0.000
+Ic1ccc(=N)[nH]c1
+53     1.608     0.011     0.001
+6    -0.479    -0.024    -0.002
+6    -1.165    -1.246    -0.001
+6    -2.526    -1.279    -0.011
+6    -3.272    -0.074     0.003
+7    -4.608     0.104     0.013
+7    -2.548     1.075    -0.008
+6    -1.201     1.132    -0.006
+I[I-][n+]1ccccc1
+53    -2.558     0.003     0.029
+53     0.215    -0.005    -0.039
+7     2.692    -0.005    -0.085
+6     3.368    -1.149    -0.033
+6     4.742    -1.188     0.075
+6     5.427     0.016     0.128
+6     4.724     1.210     0.065
+6     3.359     1.137    -0.029
+Fc1ccccc1F
+9     1.540    -1.325    -0.004
+6     0.361    -0.696     0.005
+6    -0.820    -1.416     0.011
+6    -1.994    -0.681    -0.011
+6    -1.988     0.696    -0.015
+6    -0.799     1.418     0.019
+6     0.349     0.691     0.014
+9     1.552     1.317    -0.010
+Fc1ccccc1Cl
+9     0.468    -1.960     0.001
+6    -0.315    -0.862    -0.014
+6    -1.678    -1.011     0.004
+6    -2.471     0.118     0.012
+6    -1.911     1.389     0.005
+6    -0.523     1.516    -0.010
+6     0.270     0.384    -0.017
+17     1.994     0.530     0.007
+Fc1ccccc1Br
+9    -0.436     2.019     0.038
+6    -1.055     0.868    -0.001
+6    -2.412     0.844    -0.042
+6    -3.066    -0.389    -0.043
+6    -2.294    -1.551     0.030
+6    -0.928    -1.507     0.042
+6    -0.289    -0.288     0.014
+35     1.613    -0.176    -0.009
+Fc1cccc(c1)F
+9     2.348     0.883    -0.006
+6     1.170     0.217     0.004
+6     1.208    -1.162     0.012
+6     0.007    -1.849     0.007
+6    -1.198    -1.168    -0.020
+6    -1.175     0.213    -0.011
+6    -0.004     0.966     0.003
+9    -2.354     0.876     0.009
+Fc1cccc(c1)Cl
+9    -2.591     1.214    -0.006
+6    -1.554     0.336    -0.005
+6    -1.829    -1.015     0.007
+6    -0.763    -1.896     0.004
+6     0.535    -1.439    -0.010
+6     0.767    -0.074    -0.001
+6    -0.263     0.839     0.018
+17     2.441     0.450    -0.001
+Fc1cccc(c1)Br
+9     3.059     1.425     0.006
+6     2.237     0.403    -0.004
+6     2.679    -0.922     0.003
+6     1.672    -1.883    -0.003
+6     0.318    -1.591     0.004
+6    -0.051    -0.260    -0.004
+6     0.900     0.750    -0.012
+35    -1.893     0.188     0.001
+Fc1ccc(cc1)F
+9    -2.712     0.000    -0.007
+6    -1.362    -0.005     0.006
+6    -0.692     1.224     0.002
+6     0.696     1.214     0.003
+6     1.351    -0.014     0.001
+6     0.702    -1.227     0.001
+6    -0.687    -1.209     0.004
+9     2.706     0.011    -0.005
+Fc1ccc(cc1)Cl
+9    -3.173    -0.013    -0.011
+6    -1.811    -0.014    -0.006
+6    -1.151    -1.206     0.011
+6     0.228    -1.173     0.008
+6     0.908     0.028     0.019
+6     0.216     1.240     0.023
+6    -1.165     1.191    -0.006
+17     2.640    -0.015    -0.011
+Fc1ccc(cc1)Br
+9     3.930     0.041     0.013
+6     2.577     0.017     0.011
+6     1.973    -1.213    -0.000
+6     0.550    -1.257    -0.024
+6    -0.145    -0.053    -0.018
+6     0.516     1.168    -0.026
+6     1.894     1.212    -0.002
+35    -2.042     0.009     0.006
+F[B-]1(F)OC=C[CH+]O1
+9    -1.781    -0.003    -0.851
+5    -0.680     0.011    -0.027
+9    -1.126     0.000     1.323
+8     0.099    -1.212    -0.259
+6     1.420    -1.201    -0.058
+6     2.097    -0.012     0.089
+6     1.424     1.208    -0.064
+8     0.104     1.212    -0.257
+F[B-]1(F)OC=CC=[NH+]1
+9    -1.172     0.038     1.308
+5    -0.713     0.028    -0.013
+9    -1.785    -0.005    -0.888
+8     0.108    -1.179    -0.233
+6     1.417    -1.197    -0.042
+6     2.121    -0.021     0.093
+6     1.458     1.202    -0.104
+7     0.154     1.295    -0.248
+F[B-]1(F)NN=CN=[NH+]1
+9     1.605    -0.057    -1.124
+5     0.798     0.004    -0.002
+9     1.575     0.060     1.146
+7    -0.142     1.248    -0.059
+7    -1.452     1.196    -0.029
+6    -2.050    -0.002     0.004
+7    -1.443    -1.203     0.028
+7    -0.134    -1.247     0.030
+F[B-]1(F)NC=CC=[NH+]1
+9    -1.702     0.001    -0.984
+5    -0.719     0.002    -0.007
+9    -1.326    -0.007     1.237
+7     0.160    -1.283    -0.159
+6     1.487    -1.242    -0.054
+6     2.101     0.000     0.072
+6     1.481     1.245    -0.050
+7     0.155     1.286    -0.151
+FC1(F)C=CC1(F)F
+9     1.344     1.113     0.446
+6     0.767    -0.011    -0.072
+9     1.351    -1.046     0.585
+6     0.671    -0.102    -1.565
+6    -0.680    -0.006    -1.565
+6    -0.768     0.006    -0.076
+9    -1.358     1.082     0.525
+9    -1.331    -1.078     0.517
+Cn1cncnc1=S
+6    -0.538    -2.204     0.000
+7     0.226    -0.944    -0.000
+6     1.581    -0.986    -0.000
+7     2.320     0.103    -0.000
+6     1.625     1.250     0.000
+7     0.325     1.406     0.000
+6    -0.431     0.277     0.000
+16    -2.092     0.376    -0.000
+Cn1cnccc1=O
+6    -1.708     1.539    -0.092
+7    -0.455     0.757    -0.038
+6     0.814     1.278     0.092
+7     1.879     0.535     0.055
+6     1.750    -0.817    -0.072
+6     0.538    -1.431    -0.066
+6    -0.662    -0.626     0.003
+8    -1.797    -1.088     0.087
+Cn1ccncc1=O
+6    -1.837     1.426     0.009
+7    -0.554     0.715     0.006
+6     0.624     1.397    -0.005
+6     1.801     0.735    -0.014
+7     1.855    -0.634     0.006
+6     0.725    -1.309     0.013
+6    -0.596    -0.668    -0.004
+8    -1.677    -1.257    -0.011
+Cn1c(C)n[nH]c1=S
+6    -0.212    -2.084    -0.007
+7    -0.384    -0.631     0.018
+6    -1.570     0.047    -0.006
+6    -2.902    -0.606    -0.001
+7    -1.367     1.336    -0.016
+7     0.015     1.493     0.009
+6     0.629     0.298     0.020
+16     2.278    -0.081    -0.007
+Clc1ncnc(n1)Cl
+17    -2.582    -0.787     0.004
+6    -1.091     0.084    -0.002
+7    -1.182     1.387     0.015
+6     0.002     2.031     0.007
+7     1.186     1.392    -0.015
+6     1.096     0.081    -0.016
+7     0.002    -0.671    -0.030
+17     2.577    -0.790     0.011
+Clc1ncnc(c1)Cl
+17     2.686     0.770     0.010
+6     1.157    -0.050    -0.011
+7     1.196    -1.370    -0.015
+6    -0.006    -1.972     0.006
+7    -1.204    -1.373     0.016
+6    -1.154    -0.043    -0.010
+6    -0.003     0.707    -0.028
+17    -2.680     0.774     0.004
+Clc1ncccc1Cl
+17    -1.170    -1.662     0.032
+6     0.189    -0.659    -0.014
+7     1.353    -1.244    -0.050
+6     2.454    -0.474    -0.083
+6     2.438     0.904     0.052
+6     1.183     1.500     0.085
+6     0.062     0.763     0.036
+17    -1.508     1.464    -0.038
+Clc1cncnc1C
+17     2.097     0.389     0.010
+6     0.385     0.326    -0.012
+6    -0.458     1.400    -0.011
+7    -1.864     1.288    -0.016
+6    -2.348     0.051     0.020
+7    -1.599    -1.053     0.021
+6    -0.267    -0.972    -0.009
+6     0.537    -2.225    -0.022
+Clc1cncc(c1)Cl
+17    -2.732    -0.752     0.001
+6    -1.173     0.000     0.016
+6    -1.135     1.385     0.047
+7     0.003     2.080     0.004
+6     1.140     1.395    -0.038
+6     1.178     0.007    -0.059
+6     0.005    -0.755    -0.044
+17     2.726    -0.758     0.024
+Clc1ccnc(n1)N
+17     2.340    -0.315    -0.001
+6     0.653     0.141    -0.009
+6     0.326     1.463     0.027
+6    -1.059     1.737     0.024
+7    -1.969     0.743    -0.043
+6    -1.503    -0.507    -0.017
+7    -0.192    -0.879    -0.012
+7    -2.404    -1.496     0.036
+Clc1ccnc(n1)Cl
+17     2.631    -0.754    -0.012
+6     1.140     0.139     0.027
+6     1.170     1.504     0.052
+6    -0.138     2.138    -0.020
+7    -1.268     1.399    -0.029
+6    -1.074     0.092    -0.012
+7     0.038    -0.623     0.002
+17    -2.517    -0.865     0.007
+Clc1ccn[nH]c1=O
+17     2.089    -0.392     0.024
+6     0.376    -0.386    -0.032
+6    -0.370    -1.529    -0.055
+6    -1.790    -1.331    -0.004
+7    -2.387    -0.189     0.040
+7    -1.602     0.904     0.024
+6    -0.228     0.919    -0.017
+8     0.373     1.990    -0.028
+Clc1ccccc1[NH3+]
+17    -2.029     0.422    -0.008
+6    -0.286     0.294    -0.009
+6     0.470     1.436     0.017
+6     1.860     1.389     0.030
+6     2.471     0.118    -0.021
+6     1.695    -1.033    -0.024
+6     0.301    -0.971    -0.009
+7    -0.446    -2.126     0.034
+Clc1ccccc1I
+17     1.084     2.192    -0.011
+6     1.559     0.524     0.004
+6     2.907     0.227     0.037
+6     3.330    -1.083     0.011
+6     2.410    -2.115    -0.021
+6     1.052    -1.819    -0.013
+6     0.635    -0.495    -0.018
+53    -1.428    -0.162     0.003
+Clc1ccccc1Cl
+17     1.359     1.563     0.023
+6    -0.129     0.711    -0.027
+6    -1.360     1.389    -0.048
+6    -2.546     0.679    -0.024
+6    -2.520    -0.698     0.040
+6    -1.316    -1.394     0.040
+6    -0.132    -0.685     0.002
+17     1.353    -1.563    -0.017
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+17    -3.750    -1.114     0.015
+6    -2.453     0.039    -0.027
+6    -2.729     1.389    -0.039
+6    -1.679     2.294    -0.004
+6    -0.361     1.859     0.054
+6    -0.112     0.485     0.003
+6    -1.154    -0.425    -0.022
+53     1.851    -0.223    -0.001
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+17    -2.707     0.759     0.005
+6    -1.181    -0.066    -0.019
+6    -1.189    -1.444    -0.005
+6     0.003    -2.124     0.000
+6     1.184    -1.447     0.009
+6     1.185    -0.071     0.009
+6    -0.004     0.667    -0.004
+17     2.708     0.760    -0.001
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+17     3.186     1.072     0.006
+6     1.879    -0.071    -0.019
+6     2.135    -1.424     0.004
+6     1.070    -2.292     0.004
+6    -0.252    -1.850     0.000
+6    -0.462    -0.460     0.001
+6     0.581     0.435    -0.018
+35    -2.158     0.375     0.002
+Clc1ccc(cn1)Cl
+17     3.054    -0.023    -0.010
+6     1.318    -0.032     0.003
+6     0.652    -1.241     0.014
+6    -0.713    -1.205     0.013
+6    -1.365     0.020    -0.004
+6    -0.615     1.186     0.009
+7     0.729     1.142     0.016
+17    -3.096     0.002    -0.008
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+17     2.445    -0.002     0.013
+6     0.700     0.052    -0.012
+6     0.044     1.278    -0.014
+6    -1.342     1.216    -0.014
+6    -2.011    -0.001     0.005
+6    -1.230    -1.140    -0.012
+7     0.113    -1.126    -0.019
+6    -3.511    -0.086     0.030
+Clc1ccc(cn1)Br
+17     3.852     0.026     0.030
+6     2.107    -0.024    -0.011
+6     1.491    -1.273    -0.025
+6     0.095    -1.301    -0.037
+6    -0.578    -0.077    -0.030
+6     0.150     1.108    -0.042
+7     1.492     1.135    -0.031
+35    -2.462     0.025     0.014
+Clc1ccc(cc1)Cl
+17     3.106     0.014    -0.020
+6     1.371    -0.008     0.016
+6     0.696    -1.230     0.032
+6    -0.697    -1.223     0.009
+6    -1.362    -0.006     0.008
+6    -0.699     1.200     0.025
+6     0.686     1.192     0.019
+17    -3.105     0.011    -0.017
+Clc1ccc(cc1)Br
+17    -3.893    -0.023    -0.000
+6    -2.156     0.014     0.000
+6    -1.496     1.234    -0.002
+6    -0.116     1.213     0.003
+6     0.557     0.013     0.001
+6    -0.108    -1.177     0.002
+6    -1.479    -1.178    -0.001
+35     2.449    -0.008    -0.000
+Cl[Si]1(Cl)N[Si](N1)(Cl)Cl
+17    -2.419     1.612    -0.005
+14    -1.232    -0.000    -0.001
+17    -2.406    -1.620     0.006
+7    -0.002    -0.035    -1.215
+14     1.232     0.000     0.001
+7     0.002     0.035     1.215
+17     2.406     1.620    -0.006
+17     2.419    -1.612     0.005
+Cc1nncnc1C
+6    -1.673    -1.695    -0.047
+6    -0.521    -0.738    -0.003
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+7     1.777    -0.487     0.029
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+6     1.404    -1.927     0.074
+6     0.727    -3.145     0.033
+6    -0.658    -3.164    -0.048
+6    -1.374    -1.952    -0.053
+6    -0.693    -0.741    -0.021
+35    -1.710     0.862     0.011
+Brc1cccc(n1)Br
+35     2.729     0.524     0.006
+6     1.116    -0.479    -0.020
+6     1.183    -1.851    -0.042
+6     0.005    -2.561     0.002
+6    -1.182    -1.851     0.045
+6    -1.110    -0.477     0.014
+7     0.002     0.222    -0.025
+35    -2.731     0.522    -0.002
+Brc1cccc(c1)Br
+35    -2.831    -0.506    -0.008
+6    -1.181     0.427     0.042
+6    -1.201     1.820     0.064
+6    -0.015     2.505    -0.022
+6     1.200     1.821    -0.051
+6     1.175     0.451    -0.006
+6     0.011    -0.301     0.017
+35     2.832    -0.505     0.002
+Brc1ccc(cn1)O
+35     1.949    -0.002     0.008
+6     0.055     0.061    -0.043
+6    -0.616     1.243    -0.010
+6    -1.995     1.295    -0.012
+6    -2.622     0.028     0.010
+6    -1.867    -1.131    -0.004
+7    -0.532    -1.141    -0.023
+8    -3.979    -0.117     0.024
+Brc1ccc(cc1)I
+35     3.906    -0.030     0.010
+6     1.997     0.032    -0.032
+6     1.367     1.255    -0.019
+6    -0.037     1.323    -0.016
+6    -0.744     0.087    -0.011
+6    -0.066    -1.115    -0.032
+6     1.307    -1.181    -0.013
+53    -2.821    -0.019     0.005
+Brc1ccc(cc1)Br
+35    -3.258     0.001    -0.002
+6    -1.372    -0.001     0.017
+6    -0.698    -1.231     0.008
+6     0.691    -1.214    -0.008
+6     1.372     0.001    -0.018
+6     0.698     1.231    -0.008
+6    -0.691     1.214     0.008
+35     3.258    -0.001     0.002
+Brc1c[nH]nc1C#N
+35     1.560    -0.012    -0.004
+6    -0.197     0.583     0.039
+6    -0.636     1.885     0.010
+7    -1.991     1.796    -0.021
+7    -2.453     0.521    -0.006
+6    -1.340    -0.207     0.012
+6    -1.399    -1.643     0.001
+7    -1.394    -2.782    -0.003
+Brc1c[nH]c(c1Cl)Cl
+35     2.260     0.056     0.001
+6     0.487     0.636    -0.050
+6     0.039     1.946    -0.014
+7    -1.348     1.873     0.053
+6    -1.726     0.556     0.020
+6    -0.610    -0.227    -0.013
+17    -0.583    -1.930     0.012
+17    -3.364     0.079    -0.014
+Brc1[nH]nc(c1Br)Br
+35     2.891    -0.398    -0.011
+6     1.082    -0.870     0.041
+7     0.595    -2.178     0.012
+7    -0.798    -2.214     0.016
+6    -1.089    -0.850     0.038
+6     0.055    -0.071    -0.003
+35     0.013     1.802     0.007
+35    -2.876    -0.364    -0.012
+Brc1[nH]cc(c1Br)Br
+35     2.900    -0.360    -0.010
+6     1.127    -0.853     0.011
+7     0.733    -2.158     0.031
+6    -0.620    -2.262     0.027
+6    -1.092    -0.972    -0.001
+6    -0.008    -0.090    -0.004
+35    -0.059     1.783     0.008
+35    -2.880    -0.417    -0.009
+Brc1[nH+]c(c([nH]1)Br)Br
+35    -3.442     0.010     0.003
+6    -1.611     0.019    -0.011
+7    -0.839    -1.061    -0.052
+6     0.484    -0.662    -0.028
+6     0.497     0.682     0.018
+7    -0.824     1.109     0.032
+35     1.937     1.836    -0.004
+35     1.890    -1.860     0.007
+Br[C@@H]1CNC(=O)OC1
+35     1.486     0.354     0.048
+6     0.372    -1.257    -0.091
+6    -0.449    -1.183    -1.368
+7    -1.364    -0.038    -1.237
+6    -1.942     0.327    -0.027
+8    -2.731     1.225     0.065
+8    -1.577    -0.355     1.070
+6    -0.534    -1.358     1.098
+B1O[SiH2]OBO[SiH2]O1
+5     0.091    -1.996    -0.026
+8     1.261    -1.326    -0.067
+14     2.085     0.081     0.052
+8     1.097     1.365    -0.096
+5    -0.091     1.996     0.026
+8    -1.261     1.326     0.067
+14    -2.085    -0.081    -0.052
+8    -1.097    -1.365     0.096
+c1nonc1C#N
+6     0.564    -1.129     0.009
+7     1.798    -0.743    -0.011
+8     1.703     0.640    -0.011
+7     0.401     1.070     0.007
+6    -0.305    -0.018     0.024
+6    -1.741    -0.013     0.009
+7    -2.873    -0.064    -0.019
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+7     1.905    -0.623    -0.021
+6     1.799     0.700    -0.021
+7     0.493     1.096     0.014
+6    -0.261    -0.062     0.036
+6    -1.680    -0.053     0.013
+7    -2.824    -0.029    -0.030
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+6     0.259     1.568    -0.033
+6    -1.085     1.168     0.012
+6    -1.617    -0.090     0.031
+6    -0.919    -1.294    -0.027
+6     0.431    -1.533    -0.021
+6     1.520    -0.632     0.038
+6     1.411     0.813    -0.001
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+6    -0.578    -1.189     0.009
+6    -1.860    -0.724    -0.013
+7    -1.776     0.633    -0.007
+7    -0.490     1.078     0.005
+6     0.203    -0.047     0.015
+6     1.644    -0.002     0.006
+7     2.773    -0.029    -0.013
+c1c(nn[nH]1)C#N
+6     0.575     1.190     0.003
+6    -0.272     0.095     0.004
+7     0.487    -1.039     0.004
+7     1.748    -0.703    -0.004
+7     1.797     0.636    -0.003
+6    -1.697     0.038     0.000
+7    -2.837    -0.029    -0.004
+[SiH2]=c1[cH-]cccc1
+14    -2.351     0.002     0.019
+6    -0.489    -0.016    -0.038
+6     0.238    -1.212    -0.027
+6     1.625    -1.190     0.010
+6     2.305     0.016     0.030
+6     1.602     1.206     0.009
+6     0.217     1.190    -0.028
+[Se-]C=[N+]1CCCC1
+34    -1.661     0.092     0.003
+6    -0.157    -0.962     0.003
+7     1.051    -0.430    -0.002
+6     2.343    -1.187    -0.050
+6     3.369    -0.127     0.074
+6     2.808     1.152    -0.021
+6     1.329     1.020    -0.026
+[S-]c1n(N)cn[nH+]1
+16    -1.982     0.231     0.002
+6    -0.295     0.285     0.007
+7     0.574    -0.771     0.026
+7     0.263    -2.125    -0.027
+6     1.856    -0.285     0.022
+7     1.853     1.019    -0.013
+7     0.509     1.349    -0.016
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+16     2.197     0.007     0.013
+6     0.438    -0.016    -0.028
+6    -0.293     1.194    -0.021
+6    -1.666     1.204     0.009
+6    -2.376     0.010     0.016
+6    -1.684    -1.186     0.016
+6    -0.284    -1.227    -0.026
+[S-]c1c[n+](cs1)C
+16     2.322     0.550     0.019
+6     0.639     0.270    -0.005
+6    -0.443     1.117    -0.087
+7    -1.679     0.447    -0.071
+6    -1.593    -0.880    -0.032
+16     0.043    -1.373     0.015
+6    -2.957     1.168     0.117
+[S-]C1=[NH+]CNCN1
+16    -2.212     0.006     0.053
+6    -0.503    -0.024    -0.033
+7     0.182     1.117    -0.042
+6     1.627     1.199    -0.240
+7     2.252     0.026     0.399
+6     1.694    -1.145    -0.198
+7     0.213    -1.182    -0.075
+[OH2+]c1ccccc1
+8     2.277     0.001     0.003
+6     0.869     0.027     0.004
+6     0.163     1.216    -0.007
+6    -1.220     1.181     0.009
+6    -1.896    -0.039    -0.012
+6    -1.177    -1.202     0.017
+6     0.229    -1.184    -0.015
+[O-]c1cccnc1
+8    -2.240    -0.082     0.013
+6    -0.953     0.002    -0.007
+6    -0.270     1.251    -0.010
+6     1.106     1.268    -0.002
+6     1.818     0.077     0.015
+7     1.201    -1.132     0.003
+6    -0.119    -1.169    -0.016
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+8    -2.247    -0.038    -0.026
+6    -0.948     0.023     0.009
+6    -0.200     1.248     0.028
+6     1.187     1.169     0.001
+6     1.935    -0.010    -0.037
+6     1.203    -1.189     0.008
+6    -0.184    -1.190     0.024
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+8     2.155     0.029    -0.007
+6     0.905    -0.051    -0.008
+6     0.205    -1.231     0.014
+6    -1.136    -1.201     0.001
+6    -1.881     0.023    -0.015
+6    -1.159     1.141     0.003
+7     0.168     1.098     0.013
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+8     2.257    -0.001    -0.028
+6     0.988    -0.001     0.018
+6     0.214     1.178     0.025
+6    -1.137     1.150    -0.001
+7    -1.827     0.007    -0.024
+6    -1.147    -1.146    -0.003
+6     0.205    -1.187     0.026
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+8     2.207    -0.001    -0.006
+7     0.917     0.010    -0.006
+6     0.221     1.178     0.019
+6    -1.155     1.091    -0.007
+7    -1.868     0.003    -0.007
+6    -1.120    -1.122     0.004
+6     0.223    -1.162     0.009
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+8    -2.177     0.001    -0.011
+7    -0.867     0.010     0.012
+6    -0.169     1.175     0.002
+6     1.203     1.175    -0.001
+6     1.889    -0.012    -0.002
+6     1.184    -1.190    -0.009
+6    -0.197    -1.161     0.010
+[O-]C1=CC(=O)C1=O
+8    -2.295     0.329     0.000
+6    -1.051     0.350     0.000
+6    -0.058     1.386    -0.000
+6     1.018     0.428     0.000
+8     2.256     0.422     0.000
+6     0.017    -0.644    -0.000
+8     0.095    -1.893     0.000
+[O-]C1=CC(=O)C1=C
+8    -2.297     0.215     0.066
+6    -1.071     0.256    -0.015
+6    -0.097     1.347    -0.079
+6     0.995     0.378    -0.031
+8     2.225     0.409     0.072
+6     0.025    -0.721    -0.045
+6     0.244    -2.091    -0.015
+[NH3+]c1ccccc1
+7     2.374     0.001    -0.016
+6     0.905    -0.002     0.019
+6     0.233    -1.198     0.010
+6    -1.149    -1.194    -0.005
+6    -1.850     0.003    -0.011
+6    -1.143     1.196     0.002
+6     0.234     1.194     0.003
+[NH3+][C@H]1CCCNC1
+7     2.391     0.029     0.080
+6     0.986    -0.041    -0.337
+6     0.290    -1.280     0.201
+6    -1.183    -1.275    -0.202
+6    -1.862    -0.009     0.261
+7    -1.123     1.179    -0.184
+6     0.290     1.196     0.199
+[NH3+][C@@H]1CCC=CC1
+7    -2.394    -0.004     0.007
+6    -0.934     0.011     0.311
+6    -0.274     1.273    -0.264
+6     1.223     1.277     0.068
+6     1.862    -0.070     0.076
+6     1.204    -1.207    -0.030
+6    -0.290    -1.281    -0.169
+[NH3+]C1CCNCC1
+7     2.389    -0.017     0.202
+6     1.030    -0.005    -0.386
+6     0.305     1.272     0.049
+6    -1.222     1.234    -0.216
+7    -1.661    -0.022     0.434
+6    -1.217    -1.195    -0.302
+6     0.256    -1.262     0.114
+[NH3+]C1CCCCC1
+7    -1.800     0.040     0.825
+6    -1.109     0.048    -0.508
+6    -0.184     1.279    -0.625
+6     1.008     1.226     0.340
+6     1.791    -0.058     0.131
+6     0.893    -1.278     0.324
+6    -0.301    -1.264    -0.625
+[NH2+]=c1nccc[nH]1
+7     2.203     0.058    -0.017
+6     0.887     0.007     0.007
+7     0.280    -1.197     0.009
+6    -1.041    -1.179     0.003
+6    -1.832    -0.028    -0.014
+6    -1.145     1.155    -0.007
+7     0.202     1.178     0.018
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+7    -2.240    -0.042    -0.006
+6    -0.933    -0.060     0.000
+6    -0.170    -1.253     0.007
+6     1.174    -1.193     0.000
+6     1.796     0.059    -0.008
+6     1.062     1.195     0.002
+7    -0.271     1.116     0.005
+[N-]1O[N+](=O)C(=C1)C
+7     1.746     0.246    -0.011
+8     1.020    -0.914     0.009
+7    -0.391    -0.528     0.018
+8    -1.207    -1.458    -0.015
+6    -0.453     0.782     0.008
+6     0.884     1.240    -0.005
+6    -1.763     1.466    -0.002
+[N-2]c1ccccc1
+7     2.363    -0.018    -0.011
+6     0.876     0.015     0.013
+6     0.242     1.246     0.002
+6    -1.143     1.202     0.003
+6    -1.837    -0.013    -0.010
+6    -1.134    -1.215    -0.003
+6     0.240    -1.214     0.008
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+6    -2.583     0.014    -0.003
+6    -0.939    -0.190    -0.019
+6    -0.437     1.028     0.017
+6     0.952     1.213     0.011
+6     1.831     0.187    -0.033
+6     1.279    -1.030     0.024
+6    -0.103    -1.222     0.003
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+6     2.454     0.003    -0.032
+6     0.972     0.001     0.019
+6     0.278    -1.204     0.023
+6    -1.094    -1.201    -0.004
+6    -1.789    -0.001    -0.025
+6    -1.101     1.204    -0.001
+6     0.280     1.198     0.020
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+6     2.530     0.017    -0.022
+6     0.978     0.006     0.013
+6     0.264     1.221     0.018
+6    -1.144     1.200    -0.006
+6    -1.827    -0.012    -0.014
+6    -1.108    -1.220    -0.002
+6     0.308    -1.213     0.013
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+35     1.550    -0.001     0.006
+6    -0.354    -0.024    -0.021
+6    -1.036    -1.199    -0.028
+6    -2.423    -1.176     0.006
+6    -3.113     0.013     0.029
+6    -2.383     1.202     0.009
+6    -1.001     1.188    -0.033
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+5    -2.598     0.011    -0.039
+6    -1.026    -0.061     0.022
+6    -0.342     1.179     0.019
+6     1.044     1.219     0.001
+6     1.787     0.051    -0.021
+6     1.130    -1.161    -0.016
+6    -0.253    -1.237     0.031
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+5     3.580     0.820     0.020
+7     2.218     0.053    -0.023
+6     1.138    -0.326    -0.001
+7    -0.008    -0.906     0.021
+6    -1.124    -0.260    -0.005
+7    -2.165     0.210    -0.026
+5    -3.652     0.663     0.023
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+5    -3.251     0.027     0.030
+6    -1.646    -0.035    -0.063
+7    -0.499    -0.069    -0.088
+6     0.970    -0.000     0.011
+6     1.394    -1.240     0.753
+6     1.513     0.050    -1.401
+6     1.277     1.280     0.776
+[2H]C([N+]([2H])([2H])[2H])[2H]
+1    -1.232     0.892     0.327
+6    -0.828    -0.000    -0.153
+7     0.641    -0.000     0.014
+1     0.871    -0.172     1.024
+1     1.019     0.933    -0.285
+1     1.052    -0.761    -0.581
+1    -1.233    -0.891     0.327
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+16     2.197    -0.000    -0.049
+6     0.420     0.017     0.083
+6    -0.301     1.237     0.092
+6    -1.677     1.166    -0.016
+6    -2.390    -0.015    -0.107
+6    -1.652    -1.188    -0.014
+6    -0.265    -1.217     0.094
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+16    -2.164     0.005    -0.014
+6    -0.468     0.065     0.018
+6     0.313     1.251     0.030
+6     1.691     1.186    -0.010
+6     2.343    -0.051    -0.027
+6     1.605    -1.182    -0.005
+7     0.251    -1.100     0.027
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+16     2.152    -0.027    -0.078
+6     0.483     0.058     0.110
+6    -0.285    -1.199     0.509
+6    -1.540    -1.270    -0.373
+6    -2.446    -0.066    -0.130
+6    -1.675     1.199     0.231
+7    -0.242     1.157    -0.119
+P=c1[cH-]cccc1
+15     2.282    -0.005     0.002
+6     0.475     0.074     0.006
+6    -0.349     1.228    -0.013
+6    -1.734     1.152     0.002
+6    -2.395    -0.061     0.010
+6    -1.631    -1.219    -0.004
+6    -0.250    -1.161    -0.007
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+8    -2.323     0.006    -0.028
+6    -0.965    -0.014     0.001
+6    -0.234     1.206     0.013
+6     1.164     1.163     0.026
+7     1.859     0.010    -0.033
+6     1.181    -1.150    -0.025
+6    -0.221    -1.224     0.061
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+8    -2.243     0.069    -0.023
+6    -0.906     0.007    -0.009
+6    -0.262    -1.234     0.027
+6     1.106    -1.225     0.015
+6     1.801    -0.087    -0.046
+7     1.186     1.121     0.001
+6    -0.134     1.140     0.042
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+8     2.237     0.005    -0.011
+6     0.885    -0.025    -0.001
+6     0.171    -1.241     0.015
+6    -1.226    -1.172    -0.001
+6    -1.877     0.042    -0.014
+6    -1.157     1.212     0.000
+6     0.224     1.180     0.016
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+53    -1.385    -0.049     0.006
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+6     1.859     0.579     0.486
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+7    -1.829    -0.003    -0.252
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+7     1.037     0.001     0.295
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+7    -1.785     0.002    -0.295
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+7    -1.003    -0.032     0.292
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+7     1.217    -0.890    -0.354
+6     0.106    -1.428     0.444
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+6     0.875     1.199     0.474
+6    -0.344     1.482    -0.377
+6    -1.572     0.696     0.056
+6    -1.495    -0.807    -0.110
+6    -0.266    -1.472     0.418
+6     1.015    -1.188    -0.406
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+6     1.547    -0.569     0.239
+6     0.516    -1.549    -0.265
+6    -0.916    -1.343     0.272
+6    -1.666    -0.107    -0.135
+6    -1.147     1.135    -0.099
+6     0.243     1.599     0.260
+6     1.422     0.834    -0.272
+C1=[NH+][P@@]23=[P@@](N1)(N2)N3
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+7    -1.081     1.340    -0.025
+15    -1.298    -0.483     0.018
+15     1.232    -0.623    -0.017
+7     1.235     1.199     0.020
+7    -0.034    -0.861     1.105
+7    -0.074    -0.864    -1.104
+C1=C[C@@H]2[BH+2]34[C@H]1[C@@H]3[C@H]24
+6     1.346     0.704     0.201
+6     1.402    -0.631     0.217
+6     0.089    -1.233    -0.250
+5    -0.686    -0.052    -1.071
+6     0.016     1.219    -0.285
+6    -1.132     0.692     0.534
+6    -1.104    -0.705     0.547
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+6     1.241    -0.676     0.477
+6    -0.022    -1.101    -0.306
+6    -0.018     0.011    -1.377
+6    -0.016     1.109    -0.289
+6    -1.210     0.638     0.509
+6    -1.211    -0.646     0.503
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+6    -1.484     0.438    -0.270
+6    -0.562     1.445     0.199
+6     0.789     1.340     0.210
+6     1.532     0.202    -0.271
+6     1.120    -1.077    -0.215
+6    -0.117    -1.462     0.556
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+6    -1.050    -0.129    -0.003
+16    -0.824    -1.832    -0.006
+6     0.906    -1.634     0.016
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+6     0.091     0.579    -0.022
+35     2.951     0.404     0.001
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+6    -0.280    -0.017    -0.091
+6    -0.987     1.174    -0.072
+7    -2.319     1.203     0.013
+6    -2.919     0.015     0.087
+7    -2.344    -1.180     0.027
+6    -1.015    -1.203    -0.083
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+35    -1.651    -0.100    -0.000
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+6     0.927     1.371     0.004
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+6     2.346    -0.225    -0.005
+7     1.096    -0.799     0.001
+6     3.608    -1.038     0.003
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+6    -0.136     0.259     0.014
+6    -0.748     1.543     0.010
+6    -2.099     1.466     0.009
+16    -2.606    -0.199    -0.012
+6    -0.984    -0.791     0.008
+6    -0.679    -2.266     0.014
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+35    -1.591     0.001    -0.009
+6     0.299    -0.008     0.050
+6     0.991     1.192     0.041
+6     2.362     1.151    -0.016
+7     3.068     0.001    -0.036
+6     2.368    -1.144    -0.001
+6     0.984    -1.200     0.026
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+35    -1.561    -0.012     0.005
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+6     0.958     1.248    -0.005
+6     2.337     1.251    -0.010
+6     2.986     0.043     0.026
+7     2.374    -1.144     0.022
+6     1.055    -1.151    -0.042
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+6    -0.369     0.021    -0.023
+6    -1.016     1.244    -0.016
+6    -2.399     1.213     0.002
+6    -3.049    -0.018     0.022
+6    -2.302    -1.180     0.010
+7    -0.952    -1.165    -0.022
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+6     0.355    -0.027    -0.015
+6     1.005    -1.188    -0.012
+6     2.384    -1.189     0.001
+6     3.087    -0.009     0.020
+6     2.401     1.202    -0.004
+6     1.010     1.194    -0.008
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+6    -0.313     0.124    -0.094
+6    -1.066     1.339    -0.065
+6    -2.480     1.161     0.041
+6    -3.047    -0.075     0.066
+7    -2.293    -1.191     0.006
+6    -0.953    -1.093    -0.060
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+35    -3.013     0.140    -0.003
+6    -1.230    -0.387     0.039
+6    -0.721    -1.625     0.021
+6     0.721    -1.625    -0.021
+6     1.230    -0.387    -0.039
+16     0.000     0.809     0.000
+35     3.013     0.140     0.003
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+35     1.775     0.736    -0.001
+6     0.695    -0.778     0.010
+7     1.196    -2.060     0.004
+6     0.111    -2.928     0.007
+6    -1.049    -2.180    -0.010
+6    -0.672    -0.822    -0.016
+35    -1.847     0.634     0.002
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+35    -1.781    -0.714    -0.006
+6    -0.689     0.756     0.022
+7    -1.164     2.039     0.046
+6    -0.087     2.903    -0.037
+6     1.099     2.170    -0.028
+6     0.671     0.828     0.020
+35     1.836    -0.644     0.001
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+35    -1.544     0.000     0.003
+6     0.355    -0.014    -0.017
+6     1.018    -1.222    -0.017
+6     2.400    -1.206     0.013
+6     3.104     0.008     0.006
+6     2.398     1.209     0.007
+6     0.999     1.222    -0.011
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+6    -0.291    -0.090    -0.315
+6    -0.896     1.157    -0.200
+6    -2.257     1.245     0.059
+6    -3.012     0.090     0.203
+6    -2.407    -1.157     0.088
+6    -1.046    -1.246    -0.171
+BrC1CCCCC1
+35    -1.576    -0.001     0.032
+6     0.343     0.009    -0.429
+6     0.990    -1.268     0.072
+6     2.509    -1.259    -0.149
+6     3.161     0.014     0.372
+6     2.482     1.249    -0.210
+6     0.997     1.262     0.131
+BrC1=[NH+]CCCN1
+35     1.573    -0.002    -0.036
+6    -0.337     0.002     0.106
+7    -0.945     1.165     0.088
+6    -2.419     1.231     0.206
+6    -3.033     0.018    -0.484
+6    -2.448    -1.241     0.115
+7    -0.963    -1.160     0.164
+BrC1=CCCCC1
+35    -1.571    -0.007     0.009
+6     0.367    -0.014    -0.016
+6     0.997    -1.183    -0.098
+6     2.484    -1.270    -0.094
+6     3.116    -0.019     0.351
+6     2.454     1.196    -0.317
+6     1.036     1.337     0.113
+B=C1C=CC=C[CH+]1
+5     2.593    -0.050    -0.072
+6     1.026     0.023     0.031
+6     0.290    -1.174     0.040
+6    -1.089    -1.210     0.006
+6    -1.774    -0.013    -0.054
+6    -1.100     1.177    -0.016
+6     0.312     1.242     0.056
+o1[bH]o[bH]o[bH]1
+8     0.013     1.374    -0.031
+5     1.209     0.678    -0.018
+8     1.181    -0.702     0.031
+5    -0.015    -1.382    -0.010
+8    -1.200    -0.670    -0.036
+5    -1.186     0.700     0.081
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+7    -1.185     0.665    -0.000
+7    -1.197    -0.660    -0.012
+6     0.004    -1.283     0.017
+7     1.181    -0.664    -0.005
+7     1.193     0.656    -0.008
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+7    -0.807     1.114     0.004
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+6     0.747    -1.056     0.011
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+7    -0.342    -1.290    -0.019
+16    -1.200    -0.000    -0.000
+7    -0.342     1.290     0.019
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+6    -0.301    -1.325     0.040
+7    -1.280    -0.409     0.006
+7    -0.981     0.900    -0.043
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+7     1.396    -0.083    -0.001
+6     0.608    -1.158     0.005
+6    -0.779    -1.108    -0.002
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+7     1.306    -1.075     0.003
+7    -0.033    -1.314    -0.001
+6    -0.822    -0.255    -0.004
+7    -2.138    -0.294     0.001
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+6    -0.766    -1.126     0.006
+7    -1.330     0.073    -0.003
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+6     0.147     1.334     0.003
+7    -1.063     0.758    -0.012
+7    -1.182    -0.581     0.007
+6    -0.086    -1.338     0.008
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+6    -0.088    -1.398     0.006
+6    -1.212    -0.606    -0.013
+7    -1.155     0.719     0.006
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+6     1.018     0.980     0.001
+6    -0.347     1.289     0.003
+7    -1.280     0.334    -0.003
+7    -0.850    -0.923    -0.000
+6     0.420    -1.271     0.004
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+6     0.765    -1.166    -0.005
+6    -0.611    -1.165     0.009
+7    -1.348    -0.050    -0.003
+6    -0.701     1.126    -0.004
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+6     0.502    -1.251    -0.004
+6    -0.856    -1.042     0.003
+6    -1.373     0.223    -0.041
+6    -0.509     1.215     0.075
+6     0.892     1.080    -0.070
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+6     0.738    -1.212    -0.014
+6    -0.642    -1.177     0.019
+8    -1.268     0.013    -0.005
+6    -0.613     1.188    -0.011
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+6    -1.436    -0.077    -0.010
+6    -0.644    -1.231     0.003
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+7     1.318     0.070    -0.006
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+6     1.346     0.271     0.004
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+6    -0.471    -1.224    -0.025
+7    -1.325    -0.203     0.013
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+6    -0.246    -1.370    -0.007
+6    -1.325    -0.440     0.017
+6    -1.011     0.851    -0.013
+6     0.220     1.320    -0.004
+6     1.239     0.484     0.015
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+6    -0.621     1.183     0.015
+8    -1.279     0.004     0.004
+6    -0.627    -1.179    -0.015
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+6    -1.288    -0.559     0.001
+6    -1.122     0.810    -0.005
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+6    -0.749    -1.129     0.001
+7    -1.349     0.069    -0.001
+6    -0.618     1.193     0.001
+6     0.749     1.129    -0.001
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+7    -0.041     1.086    -0.013
+8     1.263     0.638     0.011
+7     1.318    -0.749     0.012
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+6    -0.757    -0.008    -0.020
+7    -2.145    -0.089     0.020
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+8    -0.070    -1.015     0.010
+6     0.768     0.126     0.008
+8     1.963    -0.025    -0.010
+6    -0.110     1.241     0.006
+7    -1.340     0.659    -0.004
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+6    -0.779    -0.120    -0.002
+7    -2.082    -0.023    -0.002
+7     0.022     1.059     0.004
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+7     1.438    -0.575    -0.004
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+6    -0.806     1.140    -0.001
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+7     1.354     0.089    -0.002
+6     0.737    -1.101    -0.003
+6    -0.642    -1.232     0.007
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+6    -1.389    -0.040    -0.002
+6    -0.731     1.180    -0.001
+6     0.658     1.222     0.005
+6     1.403     0.036    -0.006
+6     0.726    -1.184     0.003
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+6     0.728     1.185    -0.001
+6    -0.644     1.155    -0.006
+7    -1.340     0.002     0.007
+6    -0.649    -1.144    -0.003
+6     0.712    -1.193    -0.005
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+6    -1.073    -0.883    -0.003
+6     0.225    -1.364    -0.012
+6     1.326    -0.477     0.017
+6     1.071     0.889    -0.006
+6    -0.255     1.362    -0.009
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+6     0.730    -1.172     0.003
+6     1.451    -0.004     0.001
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+6    -0.655     1.123     0.001
+7    -1.363     0.009     0.002
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+6     0.228     1.353     0.010
+6    -1.037     0.885    -0.006
+6    -1.310    -0.454     0.004
+6    -0.249    -1.367    -0.006
+6     1.060    -0.881     0.010
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+6    -1.382    -0.047    -0.009
+6    -0.738     1.149    -0.010
+6     0.640     1.195     0.017
+6     1.387     0.062    -0.004
+6     0.752    -1.150    -0.014
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+14     2.473     0.010     0.053
+14     0.271    -0.042    -0.124
+6    -0.970    -1.457    -0.053
+6    -2.308    -0.684     0.255
+6    -2.251     0.773    -0.203
+6    -0.888     1.442     0.167
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+14     0.808     1.524    -0.063
+8    -0.802     1.281     0.145
+14    -1.733    -0.062     0.003
+8    -0.705    -1.332    -0.171
+14     0.911    -1.461     0.095
+8     1.531     0.048    -0.036
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+14     1.453    -0.001     0.181
+6     0.263    -1.419    -0.248
+6    -1.081    -0.745    -0.432
+6    -1.083     0.753    -0.417
+6     0.268     1.419    -0.251
+7    -1.514    -0.004     0.794
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+14    -0.072    -0.367    -0.406
+9     0.714    -1.759    -0.072
+17     1.483     0.852     0.213
+7    -1.460    -0.597     0.701
+6    -2.098     0.534     0.300
+7    -1.318     1.106    -0.587
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+34     1.356     0.000    -0.004
+6    -0.510    -0.000     0.029
+7    -1.332    -1.095     0.018
+6    -2.647    -0.667    -0.022
+6    -2.643     0.665    -0.020
+7    -1.337     1.096     0.018
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+34    -2.617     0.582    -0.003
+15    -1.257    -1.002     0.009
+7     0.003    -1.054     1.125
+15     1.262    -1.003    -0.002
+34     2.614     0.584    -0.001
+7     0.001    -1.088    -1.117
+[Se]=C1NCCN1
+34    -1.342     0.000    -0.000
+6     0.487    -0.000     0.000
+7     1.269     1.092    -0.049
+6     2.689     0.758     0.082
+6     2.689    -0.758    -0.082
+7     1.268    -1.092     0.049
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+6     0.417     0.215     0.008
+16    -0.615    -1.186     0.001
+6    -1.982    -0.132    -0.004
+7    -1.711     1.123    -0.001
+7    -0.338     1.329     0.001
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+16    -2.076     0.062    -0.026
+6    -0.403     0.214     0.090
+16     0.673    -1.093     0.008
+6     1.918    -0.089    -0.039
+6     1.749     1.105    -0.036
+7     0.413     1.305     0.029
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+16    -1.948     0.024     0.009
+6    -0.262    -0.003    -0.016
+7     0.599     1.012    -0.014
+7     1.927     0.623     0.008
+6     1.867    -0.679     0.026
+7     0.557    -1.104    -0.022
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+16     1.946    -0.028    -0.018
+6     0.260     0.011     0.039
+7    -0.561     1.121     0.030
+6    -1.867     0.662    -0.033
+7    -1.923    -0.632    -0.028
+7    -0.593    -1.003     0.034
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+6    -0.200    -0.025    -0.006
+7     0.615    -1.102    -0.001
+6     1.933    -0.655     0.000
+6     1.934     0.684     0.007
+7     0.602     1.085    -0.005
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+15    -1.851    -0.005    -0.109
+7    -0.275     0.056     0.220
+6     0.629     1.243     0.059
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+6     1.854    -0.789    -0.382
+6     0.588    -1.183     0.337
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+15    -1.014    -1.356    -0.068
+7    -1.478     0.112     0.296
+15    -0.800     1.463    -0.098
+7     0.855     1.259     0.045
+15     1.793    -0.116     0.022
+7     0.669    -1.350    -0.022
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+15    -1.609     0.008    -0.000
+7    -0.785    -1.345     0.081
+15     0.795    -1.384    -0.036
+7     1.569    -0.008    -0.000
+15     0.809     1.376     0.036
+7    -0.771     1.353    -0.081
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+7    -1.484    -0.489    -0.094
+15    -0.320    -1.555     0.050
+7     1.160    -1.029    -0.110
+15     1.516     0.498     0.042
+7     0.314     1.521    -0.076
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+6     0.802    -1.456    -0.345
+5    -0.692    -1.685     0.336
+15    -1.763    -0.026    -0.107
+6    -0.802     1.456     0.345
+5     0.692     1.685    -0.336
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+7     0.668     0.063     0.004
+6    -0.166     1.119    -0.002
+7    -1.418     0.662     0.001
+7    -1.317    -0.678    -0.001
+7    -0.063    -1.055    -0.000
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+7    -0.634     0.059     0.006
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+6    -0.241     1.146    -0.005
+6    -1.535     0.650     0.003
+6    -1.371    -0.706     0.009
+7    -0.074    -1.076    -0.008
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+8    -1.964    -0.007    -0.001
+6    -0.710    -0.039     0.003
+7     0.118    -1.076    -0.001
+7     1.438    -0.594    -0.000
+6     1.404     0.697     0.000
+7     0.092     1.113    -0.001
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+6     0.641    -0.046     0.009
+6    -0.162    -1.193     0.003
+6    -1.447    -0.715    -0.009
+7    -1.376     0.640     0.006
+7    -0.073     1.069    -0.006
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+6    -0.180     1.136    -0.007
+7    -1.471     0.606     0.007
+6    -1.384    -0.713     0.000
+7    -0.085    -1.070    -0.002
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+6    -0.731    -0.017     0.006
+7     0.077     1.115     0.003
+6     1.388     0.680    -0.004
+7     1.472    -0.599    -0.001
+7     0.149    -1.021     0.002
+[O-][NH+]1CCCC1
+8    -1.502    -0.096    -0.649
+7    -0.741     0.005     0.515
+6     0.095     1.238     0.527
+6     1.228     0.745    -0.479
+6     1.304    -0.731    -0.344
+6     0.237    -1.130     0.560
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+7     0.644     0.061    -0.002
+6    -0.095     1.140     0.014
+6    -1.533     0.776    -0.043
+6    -1.570    -0.757     0.071
+6    -0.125    -1.186    -0.060
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+1     0.006    -1.097    -0.083
+8    -1.238    -0.777    -0.005
+6    -1.203     0.506     0.013
+6     0.011     1.179    -0.005
+6     1.213     0.499    -0.007
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+7     1.781    -0.052    -0.582
+6     0.838    -0.030     0.525
+6    -0.048     1.215     0.442
+7    -1.162     0.707    -0.350
+6    -1.411    -0.728    -0.250
+6    -0.101    -1.220     0.369
+[NH3+]C1CCCC1
+7     1.893    -0.011     0.477
+6     0.791     0.104    -0.517
+6    -0.085    -1.169    -0.481
+6    -1.226    -0.809     0.491
+6    -1.527     0.620     0.066
+6    -0.160     1.267    -0.116
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+7    -2.136    -0.094    -0.019
+6    -0.820    -0.197     0.003
+16     0.248     1.141     0.009
+6     1.610     0.054    -0.023
+6     1.222    -1.219    -0.008
+7    -0.159    -1.350     0.023
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+7     2.064    -0.084     0.003
+6     0.731    -0.013    -0.003
+7    -0.132    -1.035    -0.001
+7    -1.437    -0.586     0.001
+6    -1.311     0.710     0.002
+7     0.001     1.107    -0.002
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+7    -2.126    -0.163    -0.001
+6    -0.819    -0.269    -0.002
+7    -0.124    -1.382     0.029
+6     1.337    -1.237    -0.053
+6     1.672     0.192     0.046
+16     0.162     1.167    -0.009
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+7    -2.017    -0.006    -0.045
+6    -0.714     0.014     0.019
+7     0.055     1.086    -0.000
+6     1.465     0.753     0.038
+6     1.469    -0.751    -0.104
+7     0.057    -1.093     0.085
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+7    -1.461    -0.014    -0.216
+6    -0.691    -1.207     0.263
+6     0.720    -1.212    -0.257
+7     1.458     0.022     0.210
+6     0.710     1.212    -0.248
+6    -0.737     1.198     0.249
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+7    -1.362     0.159    -0.250
+6    -0.543     1.260     0.324
+6     0.879     1.182    -0.156
+6     1.445    -0.200    -0.027
+6     0.646    -1.244     0.055
+6    -0.837    -1.183     0.096
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+5     1.326     0.589    -0.006
+7     0.141     1.387     0.005
+5    -1.173     0.853    -0.006
+7    -1.271    -0.571     0.005
+5    -0.153    -1.442    -0.006
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+8     1.197     0.656     0.007
+7     1.310    -0.720     0.007
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+6    -0.820    -0.026    -0.014
+6    -2.258    -0.124     0.015
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+6    -1.180    -0.778    -0.278
+6     0.070    -1.427     0.278
+6     1.278    -0.648    -0.244
+6     1.237     0.781     0.206
+6    -0.096     1.447    -0.198
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+6    -0.350    -1.270     0.066
+6    -1.462    -0.497    -0.125
+6    -1.167     0.983     0.076
+7     0.290     1.200     0.008
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+6    -1.850    -0.619    -0.032
+6    -0.659     0.317     0.098
+6     0.664    -0.437     0.041
+6     1.793     0.581    -0.039
+6     3.094    -0.197    -0.025
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+7    -0.079     1.081    -0.006
+6    -1.386     0.649     0.007
+6    -1.366    -0.689     0.003
+7    -0.040    -1.061    -0.004
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+15    -0.806     0.025     0.419
+6     0.392     1.337    -0.036
+6     1.764     0.694    -0.027
+6     1.563    -0.725    -0.538
+6     0.408    -1.372     0.254
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+7    -0.824    -0.084     0.474
+6     0.082    -1.221     0.030
+6     1.490    -0.658    -0.012
+6     1.244     0.794    -0.454
+6     0.025     1.175     0.374
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+8    -0.952    -1.005     0.008
+5    -1.350     0.279    -0.016
+8    -0.431     1.320     0.004
+5     0.923     1.015     0.009
+8     1.368    -0.252    -0.009
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+7     1.380     0.168     0.206
+6     0.829    -1.037     0.003
+7    -0.486    -1.230    -0.172
+6    -1.316    -0.209     0.103
+7    -0.898     1.034     0.129
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+6     0.427     1.479    -0.063
+6     0.998     0.112     0.346
+15    -0.332    -1.068    -0.064
+7    -1.644    -0.080     0.082
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+6     1.147    -1.335    -0.211
+6    -0.340    -1.493     0.206
+15    -1.289     0.006    -0.085
+6    -0.315     1.460     0.300
+6     1.090     1.322    -0.317
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+6     1.158     1.300    -0.071
+6    -0.159     1.455    -0.118
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+6    -0.327    -1.448    -0.114
+6     1.001    -1.365    -0.078
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+6     1.383     0.403    -0.025
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+6    -1.098     0.875    -0.009
+6    -1.470    -0.411    -0.039
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+7     2.083     0.057    -0.058
+7     0.100    -1.029     0.051
+6    -1.207    -0.821    -0.014
+7    -1.604     0.410    -0.057
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+7    -0.576    -0.020     0.000
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+7     1.698     1.152    -0.008
+7     0.313     1.293     0.025
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+6    -2.016     0.675    -0.001
+6    -2.005    -0.688     0.017
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+16    -0.697    -1.115    -0.001
+6    -2.059    -0.088     0.004
+6    -1.700     1.214    -0.003
+7    -0.312     1.331     0.002
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+6     0.276    -0.051    -0.011
+8    -0.507     1.091    -0.001
+6    -1.807     0.652     0.000
+7    -1.906    -0.625     0.008
+7    -0.593    -1.053    -0.006
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+6    -0.788    -0.273    -0.008
+6    -0.087    -1.515    -0.021
+6     1.280    -1.445    -0.001
+16     2.033     0.114     0.013
+16     0.247     1.119    -0.013
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+7    -0.572     1.014    -0.011
+7    -1.903     0.643     0.009
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+7    -0.578    -1.125    -0.010
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+6    -0.224     0.010     0.004
+7     0.616    -1.079     0.009
+6     1.949    -0.667    -0.009
+6     1.935     0.665    -0.005
+7     0.606     1.083     0.006
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+15    -0.607    -0.031    -0.516
+16     0.704    -1.565     0.060
+6     2.202    -0.615     0.160
+6     2.173     0.729     0.163
+16     0.611     1.568     0.048
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+15    -1.252     0.611    -0.008
+7     0.005     0.716    -1.124
+15     1.253     0.608     0.012
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+7    -0.012     0.706     1.123
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+7     0.022    -1.107     0.113
+15     1.123     0.090     0.557
+16     2.889    -0.030    -0.210
+7    -0.022     1.107    -0.113
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+15     0.600     0.073     0.545
+16    -0.813     1.579     0.197
+6    -1.853     0.567    -0.920
+6    -2.137    -0.771    -0.275
+16    -0.569    -1.616     0.133
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+6    -0.232    -0.029    -0.024
+8     0.536    -1.115    -0.004
+6     1.939    -0.728    -0.045
+6     1.885     0.794     0.150
+8     0.483     1.089    -0.109
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+7    -0.268     1.371     0.010
+6    -1.727     1.283    -0.016
+6    -2.143    -0.129     0.009
+16    -0.662    -1.156    -0.002
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+7    -0.590    -1.102    -0.112
+6    -1.989    -0.762     0.155
+6    -1.916     0.749    -0.079
+8    -0.492     1.067     0.023
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+6     0.248    -0.000     0.000
+7    -0.576     1.098     0.098
+6    -1.986     0.746    -0.169
+6    -1.986    -0.746     0.169
+7    -0.576    -1.099    -0.098
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+16    -1.934    -0.000    -0.000
+6    -0.243    -0.000    -0.000
+7     0.540     1.122    -0.001
+7     1.777     0.667     0.002
+7     1.777    -0.667    -0.002
+7     0.541    -1.122     0.001
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+6     0.746     0.367    -0.035
+6     0.703     1.828    -0.088
+6    -0.703     1.838     0.090
+6    -0.747     0.366     0.030
+16    -1.858    -0.825    -0.017
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+6     0.227     0.049     0.005
+7    -0.658     1.099     0.002
+6    -1.972     0.629    -0.005
+6    -1.922    -0.712     0.004
+7    -0.572    -1.067    -0.003
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+8    -2.002     0.049    -0.028
+7    -0.648     0.076     0.038
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+7     1.425     0.659    -0.015
+7     1.301    -0.697    -0.017
+7     0.049    -1.063     0.015
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+6     0.692     0.092     0.004
+6    -0.127     1.217    -0.014
+6    -1.459     0.672     0.006
+7    -1.434    -0.647     0.013
+7    -0.093    -1.001    -0.020
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+6     0.635     0.072     0.007
+6    -0.148     1.183    -0.025
+6    -1.461     0.729     0.024
+7    -1.382    -0.653    -0.006
+7    -0.058    -1.078    -0.006
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+6    -0.061    -1.139    -0.014
+7    -1.355    -0.691     0.012
+7    -1.445     0.665     0.001
+6    -0.176     1.092    -0.008
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+8    -1.584    -0.044    -0.638
+6    -0.819    -0.069     0.556
+6     0.206    -1.160     0.538
+7     1.296    -0.644    -0.373
+6     1.166     0.866    -0.398
+6     0.046     1.172     0.589
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+8     1.637    -0.133     0.603
+6     0.855    -0.079    -0.575
+6    -0.260    -1.124    -0.465
+8    -1.322    -0.541     0.260
+6    -1.058     0.889     0.436
+6     0.044     1.211    -0.546
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+8     1.634     0.013    -0.608
+6     0.814    -0.012     0.560
+6    -0.132     1.175     0.509
+7    -1.259     0.687    -0.319
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+15    -0.449    -1.543    -0.124
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+7    -0.711    -0.689    -0.029
+6    -1.994     0.018     0.027
+7     0.436     1.320    -0.006
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+6    -0.517     0.047     0.069
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+6     1.569    -0.026    -0.202
+6     0.473    -1.102     0.131
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+7     1.155    -0.154    -0.008
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+6    -0.935    -0.795     0.021
+6    -1.135     0.510     0.006
+6     0.170     1.247    -0.032
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+6     1.590     0.001     0.285
+7     0.806     1.063     0.105
+14    -0.602    -0.000    -0.583
+7    -1.766     0.001     0.715
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+7    -1.199    -0.281     0.022
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+7     1.197    -0.298     0.043
+6    -0.015    -1.155    -0.044
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+6    -1.306    -0.413     0.013
+7    -0.063    -0.920    -0.010
+6     0.969    -0.109     0.003
+7     1.940     0.493     0.001
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+6     1.198    -0.122    -0.026
+6     0.014    -0.885     0.004
+6    -1.210    -0.134     0.016
+7    -2.181     0.490    -0.007
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+6     0.966     0.029     0.171
+6    -0.410     0.066     0.638
+6    -1.444    -0.667    -0.193
+6    -1.474     0.607    -0.305
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+7    -2.121     0.585    -0.009
+6    -1.260    -0.162     0.018
+5    -0.004    -1.149    -0.017
+6     1.255    -0.162     0.016
+7     2.129     0.580    -0.008
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+7    -2.094     0.555     0.025
+6    -1.192    -0.139    -0.052
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+6     1.184    -0.122    -0.008
+7     2.099     0.546     0.004
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+7    -2.038    -0.010    -0.232
+6    -0.951     0.002     0.123
+6     0.402     0.019     0.612
+6     1.454     0.733    -0.244
+6     1.472    -0.743    -0.221
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+53     1.124    -0.039    -0.000
+6    -0.846     0.299     0.010
+6    -2.032     0.417    -0.015
+6    -3.489     0.468     0.006
+8    -4.139    -0.580    -0.000
+F[SiH2-2](F)(F)F
+9     1.441    -0.857    -0.000
+14    -0.000    -0.000     0.000
+9    -0.867    -1.425    -0.000
+9     0.867     1.425    -0.000
+9    -1.441     0.857    -0.000
+F[PH2-](F)(F)F
+9    -1.095    -1.211    -0.007
+15     0.003     0.003     0.021
+9     1.222    -1.085    -0.010
+9     1.094     1.211    -0.007
+9    -1.227     1.080    -0.010
+FC=C(F)F
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+6     0.734     0.735     0.006
+6    -0.416     0.074     0.003
+9    -1.586     0.657    -0.003
+9    -0.500    -1.226     0.001
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+9     1.610    -0.004     0.167
+6     0.370     0.014    -0.470
+6    -0.604    -1.083     0.041
+6    -1.708    -0.003     0.115
+6    -0.606     1.080     0.049
+Cl[SiH2-2](Cl)(Cl)Cl
+17    -1.568     1.547    -0.000
+14     0.000    -0.000     0.000
+17    -1.572    -1.543     0.000
+17     1.568    -1.547    -0.000
+17     1.572     1.543     0.000
+Cl[SiH-](Cl)(Cl)Cl
+17     2.203    -0.026     0.553
+14     0.005     0.002     0.418
+17     0.025     1.739    -0.715
+17    -0.026    -1.729    -0.722
+17    -2.205     0.014     0.553
+ClP(=N)(Cl)Cl
+17     1.618    -0.798     0.347
+15     0.004    -0.008    -0.406
+7    -0.028     0.129    -1.934
+17    -0.124     1.770     0.415
+17    -1.487    -1.016     0.357
+ClC=C(Cl)Cl
+17     2.209    -0.440    -0.003
+6     0.546    -1.002     0.004
+6    -0.428    -0.163     0.016
+17    -0.207     1.546    -0.001
+17    -2.041    -0.712    -0.004
+ClC1(Cl)CC1
+17    -1.461    -0.607     0.001
+6     0.002     0.380     0.014
+17     1.432    -0.653     0.006
+6     0.030     1.711     0.740
+6     0.056     1.626    -0.774
+C[SiH](C#C)C
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+14     0.520    -0.000    -0.370
+6    -1.289    -0.065    -0.047
+6    -2.447    -0.024     0.206
+6     1.177     1.568     0.344
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+6     0.556    -0.008     0.505
+6    -0.483     1.100     0.054
+6    -1.390    -0.060    -0.299
+6    -0.512    -0.999     0.084
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+6    -1.547    -0.884    -0.234
+6    -0.738     0.152     0.486
+8    -0.009     1.079    -0.378
+6     0.724     0.153     0.472
+6     1.575    -0.859    -0.221
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+6    -0.636     0.006    -0.480
+6     0.448    -1.056    -0.056
+7     1.387     0.072     0.258
+6     0.490     0.919    -0.102
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+6    -1.848    -0.046    -0.327
+6    -0.569     0.031     0.487
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+6     1.412    -0.099    -0.270
+6     0.496    -0.988     0.085
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+16    -0.004    -0.014    -0.031
+8    -1.077    -0.977     0.059
+7     1.147    -0.329    -1.011
+6     0.790     0.147     1.524
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+15     0.485     0.001     0.004
+15    -1.695     0.006     0.071
+6     0.988     1.587    -0.639
+6     0.897    -1.306    -1.141
+CP(=[NH2+])(C)C
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+15     0.006     0.001     0.005
+7    -1.207    -0.588     0.906
+6    -0.668     1.208    -1.114
+6     0.777    -1.292    -0.939
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+6     1.431     0.592     0.001
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+6    -1.162     0.011    -0.003
+6    -2.597    -0.242     0.002
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+6     0.685     0.761     0.122
+7    -0.415     0.034     0.038
+6    -1.759     0.622    -0.087
+6    -0.404    -1.429     0.027
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+6    -0.712    -0.691     0.040
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+6     1.800    -0.708    -0.033
+6     0.538     1.456     0.004
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+6    -0.579     0.015     0.545
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+6     1.357    -0.018    -0.489
+6     0.503     1.079     0.190
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+8    -0.991    -0.089    -0.642
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+6    -0.223     0.005     0.056
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+6     0.197    -0.003    -0.001
+6     0.941     1.312     0.033
+6    -1.092    -0.110     0.771
+6    -1.139     0.019    -0.757
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+6    -0.613    -0.004    -0.434
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+7     1.957    -0.009     0.138
+6    -1.280    -1.229     0.196
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+6     0.131    -0.319    -0.030
+6    -1.307    -0.625     0.024
+8    -2.116     0.531    -0.001
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+6    -0.126    -0.210    -0.052
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+8     2.152     0.371     0.001
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+6    -1.148     0.040     0.050
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+6     2.335    -0.483    -0.001
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+6    -0.469     0.001    -0.012
+6    -1.256    -1.286     0.014
+6    -1.267     1.280     0.014
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+6    -0.584     0.039     0.113
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+6     1.509    -0.042    -0.263
+6     0.522     1.080     0.151
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+6     0.571     0.013     0.067
+6    -0.504    -1.116     0.018
+6    -1.472     0.073    -0.057
+6    -0.509     1.004     0.025
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+16     1.483    -0.220     0.089
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+6    -0.694     1.314     0.230
+16    -1.469    -0.262    -0.004
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+8    -1.312     0.651     0.153
+6    -0.354    -0.093    -0.589
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+7     2.104     0.027     0.216
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+6     1.221    -0.845     0.298
+6    -0.128    -1.317    -0.233
+16    -1.203     0.101     0.040
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+8    -1.144     0.335    -0.053
+6    -0.722    -1.013     0.195
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+8     1.129     0.309     0.162
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+7    -0.329     1.146     0.111
+8    -1.109    -0.105    -0.082
+6    -0.257    -1.148     0.041
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+6    -0.476     1.041    -0.009
+7    -1.214     0.007    -0.035
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+7     1.167    -0.122     0.058
+7     0.170    -1.129    -0.038
+6    -1.074    -0.536    -0.003
+6    -0.963     0.791     0.046
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+7     1.347    -0.669     0.029
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+8    -1.093    -0.432    -0.013
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+16    -1.003    -0.777     0.109
+6    -1.292     0.936    -0.413
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+6    -0.374    -1.152    -0.064
+6     0.904    -0.794    -0.041
+7     0.981     0.638     0.114
+C1CC=CC1
+6     0.192    -1.264     0.098
+6     1.295    -0.194    -0.085
+6     0.510     1.106     0.038
+6    -0.804     0.901     0.025
+6    -1.192    -0.549    -0.077
+C1CC21CC2
+6     1.257    -0.610    -0.458
+6     1.257     0.610     0.458
+6     0.008     0.000     0.000
+6    -1.261    -0.475     0.588
+6    -1.261     0.475    -0.588
+C1C=CS[CH+]1
+6     1.383    -0.685     0.010
+6     1.320     0.729    -0.013
+6     0.080     1.201     0.010
+16    -1.081    -0.005    -0.001
+6     0.102    -1.232    -0.003
+C1C=CC=C1
+6     0.119    -1.266    -0.012
+6     1.212    -0.198     0.010
+6     0.621     1.011    -0.004
+6    -0.816     0.866    -0.005
+6    -1.136    -0.414     0.011
+C1=NCC=N1
+6    -0.184    -1.066     0.007
+7    -1.191    -0.261    -0.004
+6    -0.628     1.093     0.000
+6     0.894     0.814     0.004
+7     1.120    -0.460    -0.006
+C/C=C\C#N
+6    -1.506    -1.093     0.017
+6    -1.475     0.416    -0.034
+6    -0.202     1.012     0.025
+6     0.961     0.200     0.004
+7     1.905    -0.459    -0.010
+C/C=C/C#N
+6     2.613    -0.039    -0.018
+6     1.158    -0.368     0.019
+6     0.156     0.550     0.004
+6    -1.219     0.098     0.009
+7    -2.323    -0.207    -0.013
+Br[SiH2-2](Br)(Br)Br
+35    -1.722    -1.627     0.000
+14     0.000     0.000     0.000
+35     1.722    -1.627    -0.000
+35    -1.722     1.627    -0.000
+35     1.722     1.627     0.000
+BrC1(Br)CC1
+35     1.593    -0.339    -0.001
+6     0.014     0.710     0.007
+35    -1.573    -0.370     0.001
+6    -0.086     1.998    -0.757
+6    -0.061     2.005     0.752
+B1CCC=[NH+]1
+5     0.298     1.244    -0.033
+6     1.400     0.146     0.040
+6     0.511    -1.141    -0.039
+6    -0.943    -0.760     0.023
+7    -1.059     0.545     0.005
+B1CC=CC1
+5    -0.097    -1.324    -0.038
+6     1.253    -0.491     0.025
+6     0.749     0.950    -0.005
+6    -0.599     1.050    -0.017
+6    -1.315    -0.316     0.031
+B1C=CC=C1
+5     0.022    -1.283    -0.051
+6    -1.253    -0.360     0.035
+6    -0.778     0.911    -0.010
+6     0.748     0.929    -0.025
+6     1.264    -0.326     0.044
+#
+#    Open Babel file: fragments.txt
+#
+#  Copyright (c) 2007-2008 by Geoffrey R Hutchison
+#  Part of the Open Babel package, under the GNU General Public License (GPL)
+#
+# Fragments for OBBuilder coordinate generation 
+# These consist of a generic SMARTS pattern
+# followed by the 3D coordinates of all heavy atoms
+# 
+# Fragments are ordered by length of SMARTS pattern
+#  (i.e., most complicated will match first)
+#
+# This file contains ~1000 of the most common ring fragments
+# from analysis over the NCI database and ZINC
+#
+# NCI: http://cactus.nci.nih.gov/ncidb2/download.html
+# ZINC: http://zinc.docking.org/
+#
+A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2
+ -6.211 -1.460 -0.030
+ -5.943 -0.593  1.206
+ -5.091  0.648  0.864
+ -3.994  0.300 -0.169
+ -4.538 -0.250 -1.367
+ -5.898 -0.674 -1.321
+ -3.111  1.535 -0.461
+ -1.792  1.261  0.318
+ -2.126  0.038  1.158
+ -0.839 -0.820  1.272
+  0.215  0.187  0.788
+ -0.505  0.862 -0.397
+  0.361  2.038 -0.842
+  1.787  1.544 -1.206
+  2.492  0.838 -0.023
+  1.643 -0.352  0.504
+  1.731 -1.601 -0.389
+  3.140 -1.884 -0.874
+  4.220 -1.079 -0.124
+  5.652 -1.521 -0.524
+  6.711 -0.431 -0.189
+  6.283  0.453  0.974
+  4.934  1.171  0.717
+  3.983  0.435 -0.283
+ -3.106 -0.636  0.409
+A1A=A2AA3AA[A@@]45[A@@H]3A[A@@H]2[A@H]2[A@@H](A1)AAA(a1aaaaa51)[A@H]42
+ -3.888  0.914  0.115
+ -3.459 -0.469  0.519
+ -2.450 -1.056 -0.087
+ -1.962 -2.361  0.428
+ -0.673 -2.830 -0.062
+  0.191 -3.047  1.144
+  0.602 -1.615  1.554
+  0.598 -0.812  0.219
+  0.084 -1.793 -0.806
+ -0.800 -1.233 -1.901
+ -1.848 -0.330 -1.263
+ -1.065  0.868 -0.767
+ -1.865  2.101 -0.431
+ -2.873  1.838  0.542
+ -0.974  3.251  0.020
+  0.403  2.844  0.453
+  0.828  1.570  0.379
+  2.076  1.022  0.182
+  3.313  1.677  0.144
+  4.435  0.913 -0.126
+  4.355 -0.449 -0.358
+  3.133 -1.117 -0.307
+  2.013 -0.363 -0.016
+ -0.183  0.472  0.416
+A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@@H]1AAA[A@@H]21
+ -3.053  1.785  1.205
+ -3.252  1.888 -0.289
+ -3.572  0.529 -0.878
+ -2.734 -0.643 -0.356
+ -2.599 -0.629  1.153
+ -2.102  0.714  1.691
+ -1.649 -1.724  1.640
+ -0.276 -1.515  1.004
+ -0.364 -1.639 -0.513
+ -1.409 -0.720 -1.105
+ -0.879  0.699 -1.318
+  0.352  0.642 -2.224
+  1.470 -0.096 -1.492
+  1.030 -1.511 -1.133
+  2.052 -2.232 -0.252
+  2.597 -1.407  0.910
+  3.123 -0.085  0.382
+  3.542  0.917  1.473
+  3.414  2.288  0.758
+  2.384  2.093 -0.385
+  1.927  0.647 -0.270
+A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@H]1AAA[A@@H]21
+  3.192  1.390 -1.579
+  3.326  1.929 -0.176
+  3.606  0.809  0.807
+  2.782 -0.467  0.617
+  2.739 -0.906 -0.833
+  2.271  0.207 -1.774
+  1.821 -2.114 -1.014
+  0.409 -1.749 -0.560
+  0.383 -1.369  0.915
+  1.409 -0.313  1.261
+  0.898  1.103  1.000
+ -0.408  1.331  1.764
+ -1.489  0.408  1.193
+ -1.036 -1.032  1.362
+ -2.064 -1.979  0.744
+ -2.348 -1.673 -0.709
+ -2.655 -0.233 -0.998
+ -4.130  0.114 -0.711
+ -4.114  1.655 -0.837
+ -2.743  2.073 -0.254
+ -1.849  0.815 -0.219
+A1AA[A@@H]2AA[A@@H]3[A@@H]4AA[A@@H]5AAAA[A@H]5[A@H]4AA[A@H]3[A@H]2A1
+ -4.909  1.704  0.237
+ -5.602  0.484 -0.347
+ -4.965 -0.840  0.089
+ -3.459 -0.788 -0.071
+ -2.722 -2.033  0.391
+ -1.349 -2.083 -0.288
+ -0.780 -0.715 -0.608
+  0.775 -0.747 -0.577
+  1.278 -2.064 -0.018
+  2.758 -2.058  0.366
+  3.462 -0.795 -0.085
+  4.973 -0.838  0.090
+  5.614  0.482 -0.346
+  4.916  1.704  0.231
+  3.424  1.697 -0.102
+  2.786  0.438  0.476
+  1.277  0.412  0.258
+  0.759  1.750 -0.252
+ -0.771  1.761 -0.165
+ -1.271  0.391  0.297
+ -2.784  0.440  0.505
+ -3.412  1.699 -0.083
+A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1AA[A@H]1AAA[A@H]21
+  5.502  0.333  0.526
+  4.863  1.616  0.014
+  3.371  1.639  0.334
+  2.674  0.469 -0.391
+  3.298 -0.826  0.113
+  4.802 -0.921  0.003
+  2.574 -2.029 -0.485
+  1.135 -2.027  0.055
+  0.416 -0.753 -0.389
+  1.198  0.486  0.015
+  0.496  1.755 -0.457
+ -0.920  1.813  0.128
+ -1.706  0.560 -0.258
+ -0.984 -0.695  0.249
+ -1.764 -1.968 -0.064
+ -3.223 -1.892  0.410
+ -3.870 -0.667 -0.197
+ -5.292 -0.350  0.299
+ -5.448  1.140 -0.118
+ -4.016  1.738 -0.098
+ -3.105  0.582  0.309
+A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@@H]21
+  5.645 -0.390 -0.794
+  5.115 -1.554  0.033
+  3.600 -1.656 -0.115
+  2.939 -0.380  0.436
+  3.480  0.820 -0.332
+  4.983  0.935 -0.414
+  2.809  2.093  0.179
+  1.325  2.024 -0.215
+  0.652  0.802  0.394
+  1.435 -0.480  0.166
+  0.807 -1.626  0.955
+ -0.683 -1.631  0.780
+ -1.380 -0.638  0.291
+ -0.760  0.634 -0.188
+ -1.604  1.865  0.021
+ -3.097  1.660  0.069
+ -3.552  0.423  0.806
+ -5.072  0.275  0.757
+ -5.544 -0.006 -0.665
+ -4.866 -1.247 -1.241
+ -3.347 -1.092 -1.175
+ -2.884 -0.829  0.253
+A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@H]21
+ -5.398 -0.429  1.255
+ -5.113 -1.652  0.383
+ -3.630 -1.819  0.016
+ -2.806 -0.490  0.112
+ -3.761  0.649 -0.363
+ -4.959  0.921  0.594
+ -3.018  1.920 -0.851
+ -1.604  2.032 -0.312
+ -0.688  0.829 -0.721
+ -1.534 -0.493 -0.779
+ -0.657 -1.725 -0.700
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+  1.401 -0.501  0.017
+  0.564  0.771  0.239
+  1.386  2.083  0.074
+  2.809  2.010  0.601
+  3.584  0.843 -0.046
+  5.035  0.868  0.469
+  5.838 -0.343 -0.048
+  5.182 -1.682  0.293
+  3.707 -1.696 -0.163
+  2.885 -0.484  0.352
+a1aa2A[A@H]3a4[aH]a5aaaaa5a4A[A@H]4[A@@H]5[AH2+]AA[A@]34a2a(a1)A5
+  2.429 -2.657  1.644
+  1.722 -2.948  0.480
+  1.365 -1.867 -0.334
+  0.635 -1.800 -1.468
+  0.223 -0.426 -1.699
+ -1.117 -0.217 -1.044
+ -2.313 -0.750 -1.456
+ -3.314 -0.342 -0.623
+ -4.684 -0.600 -0.611
+ -5.425 -0.010  0.400
+ -4.846  0.800  1.363
+ -3.500  1.071  1.376
+ -2.728  0.488  0.366
+ -1.315  0.538  0.056
+ -0.217  1.272  0.782
+  0.884  1.622 -0.228
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+A1A=A[A@H]2A(=A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1A[A@H]1AAA[A@@H]21
+  4.864  0.126  0.956
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+ -4.185 -0.982  0.870
+ -4.669  0.333  1.213
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+A1A=A[A@H]2A[A@@H]3AAA[A@@H]4[A@@H]5AA[A@@H]([A@H]2A1)[A@]34AA5
+  3.233 -0.887  0.765
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+ -5.252 -0.515 -0.258
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+ -4.118 -1.306 -0.324
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+  5.220  0.713  0.112
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+ -1.187  2.661 -0.394
+ -0.015  2.720 -1.209
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+ -2.866  0.782 -0.042
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+ -3.976 -1.398  0.107
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+ -3.961  1.026 -0.557
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+ -0.381 -1.972  0.256
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+  1.228 -3.277  0.937
+ -0.008 -2.854  1.741
+ -1.254 -3.262  0.947
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+ -0.024 -2.739 -1.081
+ -1.610 -1.159 -0.272
+ -2.888 -0.656 -0.227
+ -4.121 -1.304 -0.299
+ -5.255 -0.512 -0.227
+ -5.186  0.863 -0.087
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+ -2.821  0.748 -0.085
+ -1.400  1.098 -0.044
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+  0.696  2.297  0.082
+  1.402  1.079 -0.052
+  0.696 -0.120 -0.173
+ -0.703 -0.115 -0.170
+A1=AA2=[A+]3A1=Aa1aaa4A=A5A=AA6=[A+]5A3(a14)a1a(=A6)aaa1=A2
+ -1.996 -2.559 -1.838
+ -2.937 -1.546 -1.809
+ -2.499 -0.654 -0.837
+ -1.140 -0.877 -0.711
+ -1.055 -2.249 -0.837
+ -0.233 -2.959  0.030
+  0.675 -2.356  0.904
+  1.588 -2.796  1.875
+  2.663 -1.924  1.820
+  2.371 -1.003  0.831
+  3.117 -0.248 -0.090
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+  2.787  1.485 -1.953
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+  1.043  0.879 -0.721
+ -0.002 -0.051 -0.019
+  0.996 -1.042  0.688
+ -0.889  1.023  0.709
+ -0.607  2.361  0.890
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+ -1.492  2.828  1.881
+ -2.597  1.970  1.804
+ -2.264  0.984  0.881
+ -3.122  0.228  0.053
+a1aaa2a(a1)[A+]1[A@H]3AA[A@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34
+ -5.229  0.679  0.120
+ -5.179 -0.703  0.152
+ -3.981 -1.392  0.084
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diff --git a/assets/src/template/analyse.html b/assets/src/template/analyse.html
index 8bdc361..aa63b25 100644
--- a/assets/src/template/analyse.html
+++ b/assets/src/template/analyse.html
@@ -1,26 +1,33 @@
 <section style="padding:60px;">
-<div class='container'>
-	<div class="grid">
-	<div class='row'><h2 class="display-3">Workbench</h2></div>
-	<div class='row'>
-	<div class='col-md-6'>
-	<!--<canvas id="draw-canvas-2" class="w-100"></canvas>-->
-	<div id='draw-output'></div>
-	</div>
-	<div class="col-md-6 col-sm-4 table-responsive">
-		<table class="table table-striped">
-  <thead>
-    <tr>
-      <th scope="col">Property</th>
-      <th scope="col">Value</th>
-    </tr>
-  </thead>
-  <tbody id='analyse_table'>
-    <!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr>
+    <div class='container'>
+        <div class="grid">
+            <div class='row'>
+                <h2 class="display-3">Workbench</h2>
+            </div>
+            <div class='row'>
+                <div class='col-md-6'>
+                    <!--<canvas id="draw-canvas-2" class="w-100"></canvas>-->
+                    <div id='draw-output'></div>
+                </div>
+                <div class="col-md-6 col-sm-4 table-responsive">
+                    <table class="table table-striped">
+                        <thead>
+                            <tr>
+                                <th scope="col">Property</th>
+                                <th scope="col">Value</th>
+                            </tr>
+                        </thead>
+                        <tbody id='analyse_table'>
+                            <!--<tr><td scope="row">Exact M.W.</td><td id="exactmw">-</td></tr>
     <tr><td scope="row">CrippenMR</td><td id='CrippenMR'>-</td></tr>
     <tr><td scope="row">CrippenClogP</td><td id='CrippenClogP'>-</td></tr>-->
-  </tbody>
-</table>
-	</div>
-</div></div>
-</div></section>
\ No newline at end of file
+                        </tbody>
+                    </table>
+                </div>
+            </div>
+            <div class="row">
+            	<button class="btn btn-primary" type="button" onclick="download_pdbqt()" id="download-pdbqt" disabled>Download PDBQT</button>
+            </div>
+        </div>
+    </div>
+</section>
\ No newline at end of file
diff --git a/assets/src/template/footer.html b/assets/src/template/footer.html
index 8b352e6..ecccb2b 100644
--- a/assets/src/template/footer.html
+++ b/assets/src/template/footer.html
@@ -1,2 +1,6 @@
-<script src="./js/RDKit_minimal.js"></script>
+<script>
+	var smiles_text = 'bruh'
+</script>
+<script src="./js/RDKit_minimal.min.js"></script>
+<script src="./js/openbabel.min.js"></script>
 <script src="./js/main.min.js"></script>
\ No newline at end of file
diff --git a/gulpfile.js b/gulpfile.js
index fc8533e..4aad2db 100644
--- a/gulpfile.js
+++ b/gulpfile.js
@@ -5,7 +5,7 @@ var path = {
     build: {
         html: 'assets/build/',
         js: 'assets/build/js/',
-        wasm: 'assets/build/js',
+        wasm: 'assets/build/js/',
         css: 'assets/build/css/',
         img: 'assets/build/img/',
         fonts: 'assets/build/fonts/'
@@ -16,7 +16,7 @@ var path = {
         style: 'assets/src/style/main.scss',
         img: 'assets/src/img/**/*.*',
         fonts: 'assets/src/fonts/**/*.*',
-        wasm: 'assets/src/js/*.wasm'
+        wasm: 'assets/src/js/*.*'
     },
     watch: {
         html: 'assets/src/**/*.html',