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Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[H:19][C:8]1=[N:6][c:13]2[c:14]([c:12]([c:10]([c:9]([c:11]2[I:4])[I:2])[I:3])[I:5])[N:17]1[C:18]([H:23])([H:24])[C:7](=[O:1])[N:16]([H:22])[N:15]([H:20])[H:21]" energy=-49859.39701094859 dipole="-1.0140697956085205 0.19834236800670624 -0.8455358147621155" config_type="SPICE PubChem Set 6 Single Points Dataset v1.3" pbc="F F F"
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35
Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[H:23][c:9]1[c:10]([c:14]([c:11]([c:13]2[c:12]1[N:4]=[C:7]3[N:15]2[N:3]=[S:6]=[C:8]3[N:16]4[C:20]([C:18]([O:5][C:19]([C:21]4([H:34])[H:35])([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:25])[S:22](=[O:1])(=[O:2])[N:17]([H:26])[H:27])[H:24]" energy=-47927.087252964695 dipole="-1.6862998008728027 0.20379121601581573 -0.9818938970565796" config_type="SPICE PubChem Set 2 Single Points Dataset v1.3" pbc="F F F"
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41
Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[H:29][c:11]1[c:16]([c:22]([c:26]([c:23]([c:17]1[H:35])[H:41])[C:8]2=[C:6]3[C:4](=[S:3]=[N:1][C:5]3=[C:7]([S:2]2)[c:25]4[c:20]([c:14]([c:10]([c:15]([c:21]4[H:39])[H:33])[H:28])[H:32])[H:38])[c:24]5[c:18]([c:12]([c:9]([c:13]([c:19]5[H:37])[H:31])[H:27])[H:30])[H:36])[H:40])[H:34]" energy=-47270.44561963244 dipole="0.015490447171032429 -0.6408058404922485 0.43019595742225647" config_type="SPICE PubChem Set 2 Single Points Dataset v1.3" pbc="F F F"
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41
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50
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41
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41
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41
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17
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