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[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[N:8]([H:40])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:39])[H:38])[S:17](=[O:18])(=[O:19])[N:20]2[C:29]([C:28]([N:23]([C:22]([C:21]2([H:36])[H:37])([H:34])[H:35])[C:24]([H:25])([H:26])[H:27])([H:32])[H:33])([H:30])[H:31])[H:16] | [
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... | [
-859806.25
] | [
-3.1582446098327637,
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1.5734552145004272,
0.9648788571357727,
6.952530384063721,
3.430149793624878,
5.32... |
[H:35][C:10]1=[C:9]([N:13]=[C:12]([S:11]1)[N:14]([H:34])[C:15](=[O:16])[C:17]([H:32])([H:33])[N:18]2[C:23]([C:22]([O:21][C:20]([C:19]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[C:8]([H:36])([H:37])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:38])([H:39])[H:40] | [
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... | [
-859813
] | [
3.203866720199585,
8.51028060913086,
2.0667128562927246,
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0.12324119359254837,
6.670174598693848,
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4.78857421875,
... |
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