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[H+:27].[H:40][c:37]1[c:38]([c:33]([c:34]([n:35][c:36]1[H:41])[H:42])[C:32]([H:43])([H:44])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:18]([H:30])([H:31])[C:19]3=... | [
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[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H+:25].[H+:42].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:54])([H:55])[H:56])[H:53])[H:52])[C:10]([H:50])([H:51])[N:11]([H:49])[C:12](=[O:13])[C:14]([H:47])([H:48])[N:15]([H:46])[C:16](=[S:45])[N:17]([C:18]([H:30])([H:31])[C:19]2=[C:20]([C:21](=[C:22]([C:23](=[C-:24]2)[H:26])[H:27])[H:28])[H:29])[C:32]([H:43])(... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H:17][c:11]1[c:12]([c:13]([c:14]2[c:9]([c:10]1[H:18])[N:8]=[C:7]([N:6]2[C:5]([H:52])([H:53])[C:2]([H:3])([H:4])[C:1]([H:54])([H:55])[H:56])[C@:19]3([C:46]([C:43]([C:42]([N:20]3[C:21]4=[N:22][C:23](=[C:24]([S:25]4)[H:26])[c:27]5[c:32]([c:31]([c:30]([c:29]([c:28]5[H:41])[H:40])[O:35][C:36]([H:37])([H:38])[H:39])[H:34])[... | [
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[H+:41].[H:39]/[C-:38]=[C:33](/[C:34](=[N:35]\[C:36]#[C:37][H:40])/[H:42])\[C:32]([H:43])([H:44])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]1[c:6]([c:7]([c:2]([c:3]([c:4]1[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:18]([H:30])([H:31])[c... | [
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[H+:25].[H:40][c:37]1[c:38]([c:33]([c:34]([n:35][c:36]1[H:41])[H:42])[C:32]([H:43])([H:44])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:18]([H:30])([H:31])[C:19]3=... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.525630950927734,
-0.2164350003004074,
-0.9907360076904297,
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4.743177890777588,
0.05873100087046623,
1.02924... | [
-1018225.8125
] | [
0.10123472660779953,
-1.4949111938476562,
0.22657601535320282,
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0.28769323229789734,
0.4548489451408386,
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... |
[H+:38].[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25](/[C:26](=[C:27]/2\[C-:28]([N:29]=[C:30]([C:31](=[C:32]2[H:33])[H:34])[H:35])[H:36])/[H:37])[C:39]([H:51])([H:52])[c:40]3[c:45]([... | [
-1.6368600130081177,
-1.6958270072937012,
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-4.452905178070068,
-1.5447410345077515,
1.1... | [
-1017655.1875
] | [
28.420909881591797,
-15.6873197555542,
-13.327914237976074,
-113.69580841064453,
20.82713508605957,
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-34.16216278076172,
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119.45822... |
[H+:27].[H:40][c:37]1[c:38]([c:33]([c:34]([n:35][c:36]1[H:41])[H:42])[C:32]([H:43])([H:44])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:18]([H:30])([H:31])[C:19]3=... | [
-1.043138027191162,
-4.052005767822266,
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-2.1836769580841064,
0.27... | [
-1017730.75
] | [
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-229.92996215820312,
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[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
0.004468999803066254,
-3.879983901977539,
1.482738971710205,
-1.1444430351257324,
-2.969188928604126,
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-2.9103469848632812,
-2.2697699069976807,
-0.31772100925445557,
-3.324639081954956,
-1.3041330575942993... | [
-1018226.25
] | [
-0.4325045049190521,
-0.8360168933868408,
-0.6217212080955505,
-0.4640935957431793,
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-1.335439682006836,
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-2.1281468868255615,
-0.19493119418621063,... |
[H+:25].[H+:41].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:54])([H:55])[H:56])[H:53])[H:52])[C:10]([H:50])([H:51])[N:11]([H:49])[C:12](=[O:13])[C:14]([H:47])([H:48])[N:15]([H:46])[C:16](=[S:45])[N:17]([C:18]([H:30])([H:31])[C:19]2=[C:20]([C:21](=[C:22]([C:23](=[C-:24]2)[H:26])[H:27])[H:28])[H:29])[C:32]([H:43])(... | [
-0.11474300175905228,
-4.587606906890869,
-0.06448400020599365,
-1.0204169750213623,
-3.5198440551757812,
0.0966549962759018,
-0.7917519807815552,
-2.479074001312256,
1.0742909908294678,
-1.8159949779510498,
-1.6039340496063232,
1.3253560066223145,
-3.0173499584198,
-1.6661299467086792,
... | [
-1017772.25
] | [
40.91404724121094,
-59.41697692871094,
14.668590545654297,
-152.37417602539062,
60.80609130859375,
6.112472057342529,
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-42.14789581298828,
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-8.458520889282227,
3.0385549068450928,
-27.133655548095703,
57.84065628051758,
310.03887939453125,
283.2536... |
[H:15][c:10]1[c:11]([c:12]([c:7]([c:8]([c:9]1[H:16])[H:17])[C:6]([H:18])([H:19])[C:5]([H:20])([H:21])[N:3]([H:4])[C:2](=[O:1])[C:22]([H:55])([H:56])[N:23]([H:54])[C:24](=[S:53])[N:25]([C:39]([H:51])([H:52])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:50])[H:49])[H:48])[H:47])[H:46])[C:26]([H:37])([H:38])[c:27]3[c:32]([... | [
-1.238618016242981,
-0.5103700160980225,
-0.4406700134277344,
-1.2662169933319092,
-1.6639959812164307,
-0.057137999683618546,
-2.261244058609009,
-2.1711249351501465,
0.6924650073051453,
-2.274317979812622,
-3.154205083847046,
0.9100030064582825,
-3.41355299949646,
-1.3621209859848022,
... | [
-1018224.5625
] | [
-4.785613059997559,
5.34804105758667,
-2.470522880554199,
7.461343765258789,
-9.96198844909668,
-1.0235414505004883,
-4.935652732849121,
-5.0458879470825195,
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1.3404675722122192,
-0.40520215034484863,
-1.9786016941070557,
2.7853620052337646,
-5.34143... |
[H:53][c:48]1[c:49]([c:50]([c:45]([c:46]([c:47]1[H:54])[H:55])[C@@:5]([H:56])([C:1]([H:2])([H:3])[H:4])[N:6]([H:44])[C:7](=[O:8])[C:9]([H:42])([H:43])[N:10]([H:41])[C:11](=[S:40])[N:12]([C:13]([H:25])([H:26])[c:14]2[c:19]([c:18]([c:17]([c:16]([c:15]2[H:24])[H:23])[H:22])[H:21])[H:20])[C:27]([H:38])([H:39])[c:28]3[c:33]... | [
1.7515729665756226,
1.782196044921875,
0.08177600055932999,
2.225013017654419,
2.6839959621429443,
0.4613809883594513,
0.7218940258026123,
1.7570849657058716,
0.433227002620697,
1.7641290426254272,
1.8064570426940918,
-1.0033979415893555,
2.513106107711792,
0.5599510073661804,
0.59694802... | [
-1018223.4375
] | [
0.34205362200737,
-2.625368595123291,
2.037219285964966,
-0.0029953839257359505,
2.2996058464050293,
1.47995924949646,
-2.5202407836914062,
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1.2108241319656372,
-1.2281216382980347,
0.13364677131175995,
5.962182521820068,
-6.923... |
[H:27][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:28])[H:29])[C:18]([H:30])([H:31])[N:17]([C:16](=[S:45])[N:15]([H:46])[C:14]([H:47])([H:48])[C:12](=[O:13])[N:11]([H:49])[C:10]([H:50])([H:51])[c:5]2[c:6]([c:7]([c:2]([c:3]([c:4]2[H:52])[H:53])[C:1]([H:54])([H:55])[H:56])[H:8])[H:9])[C:32]([H:43])([H:44])[c:33]3[c:38]([... | [
8.777326583862305,
-0.6775370240211487,
0.14080099761486053,
7.355892181396484,
-0.30431801080703735,
-0.1495870053768158,
6.40780782699585,
-0.26120299100875854,
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5.102634906768799,
0.10592100024223328,
0.6005640029907227,
4.711092948913574,
0.4385550022125244,
-0.690... | [
-1018224.875
] | [
0.5676145553588867,
1.7736088037490845,
0.16133925318717957,
-0.4008668065071106,
-0.365529328584671,
-2.221245527267456,
-0.8576343655586243,
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-0.5140807032585144,
0.0007031918503344059,
0.8827927708625793,
-1.165014624595642,
0.09924017637968063,
1.5232322216033936,
... |
[H+:56].[H:22][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:23])[H:24])[C:13]([H:25])([H:26])[N+:12](=[C:27]([H:38])[H:39])[C:11](=[S:40])[N:10]([H:41])[C:9]([H:42])([H:43])[C:7](=[O:8])[N:6]([H:44])[C:5](=[C:45]2[C:50](=[C:49]([C-:48]([C:47](=[C:46]2[H:55])[H:54])[H:53])[H:52])[H:51])[C:1]([H:2])([H:3])[H:4])[H:20])[H:... | [
-5.652030944824219,
-1.4725329875946045,
1.827536940574646,
-4.9634690284729,
-2.019702911376953,
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-5.927225112915039,
-2.0935568809509277,
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-6.490296840667725,
-1.0302259922027588,
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-4.815079212188721,
-0.5872420072555542,
0.908200... | [
-1017655.3125
] | [
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-34.9095344543457,
-73.38400268554688,
-13.579902648925781,
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-26.280651092529297,
-38.375511169433594,
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-42.57207489013672,
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29.883926391601562,
-150.88082885742188,
211.99920654296875,
186.037... |
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