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[H:36][C:19]1=[C:20]([C:21](=[N:22][H:23])[N:25]2[C:17](=[N:18]1)[S:16][C:13]([C@@:11]2([C:8]([H:9])([H:10])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:37])([H:38])[H:39])[O:12][H:24])([H:14])[H:15])[C:26](=[O:27])[O:28][C:29]([H:34])([H:35])[C:30]([H:31])([H:32])[H:33] | [
1.8289209604263306,
3.920214891433716,
-1.0365630388259888,
1.5660860538482666,
2.811530113220215,
-0.029966000467538834,
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2.9557619094848633,
0.4854069948196411,
2.3795149326324463,
2.7566490173339844,
0.7006800174713135,
1.4444169998168945,
1.5391980409622192,
-0.675... | [
-906310.3125
] | [
-0.9069775938987732,
-9.038966178894043,
2.5829222202301025,
4.8915886878967285,
10.344535827636719,
4.719317436218262,
2.8969738483428955,
-1.1368869543075562,
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-4.170382976531982,
-0.38055962324142456,
-1.0648317337036133,
-6.794540882110596,
0.9848219752311707,
-4.... |
[H:38][C:1](=[C:2]([H:37])[C:3]([H:35])([H:36])[N:4]1[C:5](=[O:6])[C:7](=[C:8]([H:13])[C:9](=[O:10])[O:11][H:12])[S:14][C:15]1=[N:16][N:17]([H:34])[C:18](=[O:19])[O:20][C:21]([C:22]([H:23])([H:24])[H:25])([C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[H:39] | [
-2.147519111633301,
3.0862278938293457,
0.08880499750375748,
-0.9144560098648071,
2.4112119674682617,
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1.8400139808654785,
0.9888759851455688,
0.7086229920387268,
0.7776299715042114,
0.5517129898071289,
1.8720060586929321,
1.1570539474487305,
-0... | [
-905920.625
] | [
132.64674377441406,
-85.09622955322266,
33.9051628112793,
-110.84478759765625,
84.48243713378906,
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-5.3580780029296875,
-8.092804908752441,
-58.7294921875,
195.2213134765625,
84.03045654... |
[H:16][c:13]1[c:14]([c:9]([c:10]([c:11]([c:12]1[N:17]2[C:18](=[O:19])[C:20]([C:21]([C:23]2([H:24])[H:25])([H:22])[H:26])([H:27])[H:28])[N+:29](=[O:30])[O-:31])[H:32])[S:6](=[O:7])(=[O:8])[N:5]([H:33])[C:4]([H:34])([H:35])[C:2]([H:3])([H:36])[C:1]([H:37])([H:38])[H:39])[H:15] | [
-2.948309898376465,
-3.2381560802459717,
1.815142035484314,
-3.2857630252838135,
-2.048988103866577,
0.8958359956741333,
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-0.7629449963569641,
1.5663529634475708,
-3.5532190799713135,
0.22904300689697266,
... | [
-905870.5
] | [
-16.134231567382812,
-30.018863677978516,
-91.5930404663086,
-68.6091537475586,
0.8576355576515198,
0.6475223302841187,
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15.913610458374023,
-59.166725158691406,
-42.816253662109375,
24.802326202392578,
-34.473060607910156,
97.41484069824219,
258.1... |
[H+:31].[H:16][c:13]1[c:14]([c:9]([c:10]([c:11]([c:12]1[N+:17](=[O:19])[O-:18])[H:20])[H:21])[S:6](=[O:7])(=[O:8])/[N+:5](=[N+:3](\[H:4])/[C:2](=[O:1])[C@@:23]([H:39])([C-:24]([H:37])[H:38])[C:28]([H:29])([H:30])[C-:27]([H:32])[C:26]([H:33])([H:34])[C-:25]([H:35])[H:36])/[H:22])[H:15] | [
2.3575758934020996,
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1.456578016281128,
2.8357880115509033,
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0.9873729944229126,
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1.0026060342788696,
0.3634350001811981,
0.45603400468826294,
-0.251801997423172,
0.83190... | [
-905774.4375
] | [
58.67298126220703,
79.57145690917969,
-45.69609451293945,
-166.38563537597656,
-25.26181411743164,
82.43540954589844,
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115.51699829101562,
14.729808807373047,
118.05474090576172,
-113.38064575195312,
66.86494445800781,
37.42885971069336,
88.545433... |
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