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-946795.3125
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[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
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-946795.5625
] | [
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-5.287525... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
5.21842098236084,
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-0.9951750040... | [
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[H:33][c:29]1[c:28]([c:27]([c:26]2[c:31]([c:30]1[H:32])[C:17](=[N+:16]3[C:40]([C:42]([N:12]([C:13]([C:15]3([H:46])[H:47])([H:14])[H:48])[C:11]([H:50])([H:51])[C:10]([H:52])([H:53])[O:9][C:6]([H:7])([H:8])[C:3]([H:4])([H:5])[O:1][H:2])([H:43])[H:44])([H:41])[H:45])[N:18]([c:19]4[c:20]([c:21]([c:22]([c:23]([c:24]4[S:25]2... | [
6.594793796539307,
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1.464707970619... | [
-958558.8125
] | [
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15.3471... |
[H:33][c:29]1[c:28]([c:27]([c:26]2[c:31]([c:30]1[H:32])[C:17](=[N+:16]3[C:40]([C:42]([N:12]([C:13]([C:15]3([H:46])[H:47])([H:14])[H:48])[C:11]([H:50])([H:51])[C:10]([H:52])([H:53])[O:9][C:6]([H:7])([H:8])[C:3]([H:4])([H:5])[O:1][H:2])([H:43])[H:44])([H:41])[H:45])[N:18]([c:19]4[c:20]([c:21]([c:22]([c:23]([c:24]4[S:25]2... | [
-8.031778335571289,
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-0.37876200675964355,
... | [
-959165.625
] | [
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[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[C:30](=[O:31])[C:27]([H:28])([H:29])[N+:18]([C:19]([H:20])([H:21])[H:22])([C:23]([H:24])([H:25])[H:26])[C:15]([H:16])([H:17])[C:14]([H:43])([H:44])[S:13][c:9]2[c:10]([c:5]([c:6]([c:7]([n:8]2)[C:45]([H:46])([H:47])[H:48])[H:49])[C:4]([H:50])([H:51])[O:3][C:1... | [
-5.213922023773193,
-0.03380100056529045,
0.8335850238800049,
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1.4479509592056274,
-0.13844400644302368,
-2.2124478816986084,
1.7578409910202026,
-0.... | [
-959154.5625
] | [
-4.441849708557129,
-0.8879214525222778,
-0.9928784966468811,
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0.4... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
1.3914159536361694,
3.6656439304351807,
1.8803819417953491,
2.301846981048584,
3.0201079845428467,
0.8456209897994995,
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1.3402860164642334,
1.5807520151138306,
2.126805067062378,
-0.00233300... | [
-946788.375
] | [
2.0947766304016113,
-6.162886142730713,
-6.862693786621094,
6.1996870040893555,
4.250243663787842,
10.035137176513672,
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-2.4863204956054688,
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2.7439093589782715,
-3.16353702545166,
-6.2748870849609375,
2.593186616897583,
-4.2649... |
[H+:14].[H+:44].[H:38][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:39])[N:18]([C:17](=[C:31]3[C-:26]([S:25]2)[C:27](=[C:28]([C:29](=[C:30]3[H:32])[H:33])[H:34])[H:35])[N:16]4[C:15]([C-:13]([N+:12](=[C:42]([C:40]4([H:41])[H:45])[H:43])[C:11]([H:50])([H:51])[C:10]([H:52])([H:53])[O:9][C:6]([H:7])([H:8])[C:3]([H:4])([H:5]... | [
1.5786700248718262,
2.5585830211639404,
0.904833972454071,
1.524366021156311,
2.474703073501587,
1.7659159898757935,
2.9719040393829346,
3.2158730030059814,
0.6022300124168396,
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4.061436176300049,
1.1072889566421509,
2.942272901535034,
3.0956881046295166,
-0.5994510054... | [
-958697.625
] | [
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41.97591018676758,
-175.68226623535156,
-11.383343696594238,
-13.627885818481445,
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-71.82655334472656,
-179.25079345703125,
-71.84490203857422,
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100.92327117919922,
35.72435760498047,
13.604595184326172,
28.559507369995117,
70.0565032... |
[H:33][c:29]1[c:28]([c:27]([c:26]2[c:31]([c:30]1[H:32])[C:17](=[N:18][c:19]3[c:20]([c:21]([c:22]([c:23]([c:24]3[S:25]2)[H:36])[H:37])[H:38])[H:39])[N+:15]4([C:40]([C:41]([N:12]([C:13]([C:14]4([H:46])[H:47])([H:48])[H:49])[C:11]([H:50])([H:51])[C:8]([H:9])([H:10])[O:7][C:6]([H:52])([H:53])[C:3]([H:4])([H:5])[O:1][H:2])(... | [
1.259935975074768,
1.24350905418396,
1.829198956489563,
0.5139859914779663,
1.610766053199768,
2.3166279792785645,
2.0602359771728516,
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1.339529037475586,
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2.8520679473876953,
0.5549790263175964,
2.3330790996551514,
2.994611978530884,
2.1422638893127... | [
-959159.4375
] | [
0.008721713908016682,
-6.131636142730713,
4.352931976318359,
-0.24156716465950012,
-1.7315500974655151,
-0.8906547427177429,
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1.7194358110427856,
0.029336025938391685,
1.1902204751968384,
0.31274962425231934,
-0.37735551595687866,
... |
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