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1.28015... | [
-2192907.5
] | [
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[H:20][c:17]1[c:16]([c:15]([c:14]([c:13]([c:18]1[H:19])[C:12]([H:24])([H:25])[N:10]([H:11])[C:8](=[O:9])[C:4]2=[C:3]([N:2]([N:6]=[C:5]2[H:7])[C:1]([H:27])([H:28])[H:29])[H:26])[F:23])[H:22])[H:21] | [
5.610939025878906,
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0.6520... | [
-504431.09375
] | [
11.788896560668945,
3.979630708694458,
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2.7057387828826904,
1.235791563987732,
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[H:20][c:17]1[c:16]([c:15]([c:14]([c:13]([c:18]1[H:19])[C:12]([H:24])([H:25])[N:10]([H:11])[C:8](=[O:9])[C:4]2=[C:3]([N:2]([N:6]=[C:5]2[H:7])[C:1]([H:27])([H:28])[H:29])[H:26])[F:23])[H:22])[H:21] | [
-5.522109031677246,
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-... | [
-504427.75
] | [
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5.040659427642822,
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5.275211334228516,
8.0019483... |
[H:14][c:13]1[c:8]([c:9]([c:10]([c:11]([c:12]1[O:15][C:16]([H:21])([H:22])[C:17]([H:18])([H:19])[H:20])[O:23][C:24]([H:30])([H:31])[C:25](=[O:26])[N:27]([H:28])[H:29])[H:32])[Br:33])[C:7]([H:34])([H:35])[N:5]([H:6])[C:4]([H:36])([H:37])[C:3]([H:38])([H:39])[C:2]([H:40])([H:41])[C:1]([H:42])([H:43])[H:44] | [
-6.564566135406494,
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-2192908.75
] | [
3.495110273361206,
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0.06930293887853622,
7.802978515625,
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2.883542060852051,
1.1857783794403... |
[H+:7].[H:20][c:17]1[c:16]([c:15]([c:14]([c:13]([c:18]1[H:19])[C:12]([H:24])([H:25])[N:10]([H:11])[C:8](=[O:9])[C:4]2=[C:3]([N:2]([N:6]=[C-:5]2)[C:1]([H:27])([H:28])[H:29])[H:26])[F:23])[H:22])[H:21] | [
5.58315896987915,
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2.414983034133911,
0.3908790051937103,
0.... | [
-504145.09375
] | [
89.49747467041016,
58.28114318847656,
-115.5592269897461,
-186.56385803222656,
3.2547786235809326,
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-80.56199645996094,
-76.02977752685547,
-31.977323532104492,
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-156.42642211914062,
-244.5136260986328,
-50.84858322143555,
190.84681701660156,
309.57827758... |
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