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[H+:8].[H+:25].[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])/[C:7](=[S+:10]\[C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C-:17]([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C-:32]([N:34]2[C:35]([H:36])([H:37... | [
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[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
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[H+:9].[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])/[C:7](=[S+:10]\[C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C-:32]([N:34]2[C:35]([H:36])([H:37]... | [
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[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
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[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
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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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0.6286680... | [
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] | [
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[H+:29].[H:30][C-:28]1[C:31]([N:32]([C:43]([C:45]([N:27]1[C-:25]=[O:26])([H:46])[H:47])([H:44])[H:48])[C:33](=[O:34])[C:35]2=[C:36]([C:37](=[C:38]([O:39]2)[H:40])[H:41])[H:42])([H:49])[H:50].[H:23][C:22](=[S+:21][C:7]1=[N:8][N:9]=[C:10]([N:6]1[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[C:11]([H:20])([C:12]([H:13])([... | [
-5.110747814178467,
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305.83538818... |
[H+:37].[H+:42].[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:28])([C-:29]([H:38])[N:30]3[C:31](=[N:32][C:33](=[N:34]3)[H:35])[H:36])[C:24... | [
-6.218678951263428,
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0.... | [
-1002773.875
] | [
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[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
-5.505815029144287,
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-0.17823800444602966,
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0.1564359962940216,
-0.9... | [
-1003155.25
] | [
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-12.08626651763... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-0.8179900050163269,
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-0.6097930073738098,
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-4.29760217666626,
-0.4517... | [
-1003200.4375
] | [
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-0.8421499133110046,
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-1.7023255825042725,
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[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
-1.3365050554275513,
-3.090395927429199,
-1.8595390319824219,
-2.0955569744110107,
-2.357274055480957,
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-2.7964251041412354,
-2.8007349967956543,
-0.2840310037136078,
-3.190735101699829,
-0... | [
-1003208.3125
] | [
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-1.7418181896209717,
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-3.183960199356079,
-5.274349212646484,
-2.143362045288086,
-0.8... |
[H+:48].[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[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]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-6.26837682723999,
-0.9436150193214417,
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-0.15484000742435455,
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-0.12338600307703018,
-0.2714090049266815,
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... | [
-1002661.375
] | [
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-27.564... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
-1.6778390407562256,
-2.358212947845459,
-0.8934230208396912,
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-3.021333932876587,
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-0.43251800537109375,
-2.87493896484375,
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0... | [
-1003153.875
] | [
-7.5891289710998535,
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-2.2921340465545654,
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-16.054603576660156,
-1.2776060104370117,
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6.48374... |
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