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[H+:36].[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C-:34]([H:35])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3... | [
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-1002658.125
] | [
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[H+:36].[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C-:21]3[C:22](=[C:34]([H:35])[H:37])[N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])([H:42])[H:43])([H:40])... | [
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] | [
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[H+:25].[H+:50].[H:52][C:1]#[C:2][C@:3]([C-:48]([H:49])[H:51])([C:44]([H:45])([H:46])[H:47])[N:4]([H:43])[C-:5]=[O:6].[H:26][C-:17]([C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:16]([H:27])([H:28])[N:15]1[C:14]2=[C:13]([N:12]=[C:11]1[S+:10]=[C:7]([H:8])[H:9])[N:34]([C:32](=[O:33])[N:31]([C:29]2=[O:30])[C:39]([H... | [
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0.44... | [
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] | [
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... |
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
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... | [
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] | [
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[H:18][c:10]1[c:9]([c:8]([c:7]([c:6]([c:11]1[N:12]2[C:13](=[N:14][N:15]=[N:16]2)[H:17])[O:5][C:1]([H:2])([H:3])[H:4])[H:52])[S:20](=[O:21])(=[O:22])[N:23]3[C:44]([C:43]([C:42]([C:26]4([C:24]3([H:25])[H:51])[C:31]([C:30]([C:29]([C:28]([C:27]4([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])([H:... | [
-3.7407379150390625,
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0.3... | [
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] | [
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[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[S:22](=[O:23])(=[O:24])[N:21]2[C:36]([C:37]([N:17]([C:18]([C:20]2([H:42])[H:43])([H:19])[H:44])[C:15](=[O:16])[C@:14]([H:45])([C:46]([H:47])([H:48])[H:49])[C:11]([H:12])([H:13])[N:4]3[C:5](=[N:6][C:2](=[N:3]3)[C:1]([H:50])([H:51])[H:52])[C:7]([H:8])([H:9])[... | [
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-1003150.6875
] | [
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-14.49578857421875,
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[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
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1.7... | [
-1003140.6875
] | [
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-0.5962948799133301,
14.28... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
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... | [
-1003112.6875
] | [
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-1.1541... |
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