smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
-2.5588579177856445,
0.20387700200080872,
2.034113883972168,
0.9610310196876526,
3.160114049911499,
1.3605879545211792,
-2.8136370182037354,
2.2610599994659424,
2.192941904067993,
-3.1778368949890137,
4.227728843688965,
2.9769389629364014,
4.0766282081604,
-3.5570321083068848,
0.61302798... | [
-706281.9375
] | [
0.3791390061378479,
-127.1737289428711,
4.651879787445068,
-17.39610481262207,
-17.915395736694336,
-13.65074348449707,
46.19861602783203,
87.59334564208984,
-21.616086959838867,
29.972837448120117,
11.437389373779297,
-26.12926483154297,
-4.7661051750183105,
-24.388429641723633,
-4.0218... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
1.0901919603347778,
0.6258460283279419,
2.6021640300750732,
-2.1573379039764404,
-0.14331699907779694,
3.5765089988708496,
0.5071020126342773,
2.126086950302124,
-6.012239933013916,
2.304218053817749,
-1.2399870157241821,
7.731503009796143,
-0.10506100207567215,
0.40681299567222595,
2.47... | [
-706380.6875
] | [
-11.932914733886719,
2.663414478302002,
4.802092552185059,
17.88210678100586,
4.388409614562988,
-7.965029239654541,
-4.4734649658203125,
-17.2381534576416,
19.621122360229492,
13.838312149047852,
-2.041381359100342,
-22.470937728881836,
21.762697219848633,
3.9195950031280518,
-37.698978... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
0.6806520223617554,
2.5864579677581787,
2.698720932006836,
0.23402099311351776,
0.4524730145931244,
-1.2363059520721436,
2.135456085205078,
2.401948928833008,
-0.3557319939136505,
2.217272996902466,
-1.9842760562896729,
2.967039108276367,
-3.965562105178833,
0.5342239737510681,
1.5247830... | [
-706311.8125
] | [
-7.280141830444336,
8.60319995880127,
-18.242399215698242,
-32.39163589477539,
22.938297271728516,
32.20388412475586,
-29.932493209838867,
-17.47456932067871,
1.7786900997161865,
-11.619805335998535,
5.048066139221191,
17.129976272583008,
11.536876678466797,
12.295771598815918,
5.6544241... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
1.987697958946228,
-1.0445590019226074,
1.434620976448059,
1.9115129709243774,
0.10446199774742126,
4.629336833953857,
-2.6379740238189697,
1.8705949783325195,
-4.504619121551514,
6.907010078430176,
-0.7993940114974976,
2.6869020462036133,
1.4211020469665527,
-0.5492249727249146,
2.43111... | [
-706318.375
] | [
-15.274794578552246,
3.9354934692382812,
23.371761322021484,
-3.7786200046539307,
-12.347405433654785,
-10.550466537475586,
-8.601202011108398,
-13.804619789123535,
49.75431823730469,
-51.40998840332031,
36.97611999511719,
34.589080810546875,
28.166303634643555,
-11.414809226989746,
-126... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.3289929628372192,
-1.0372560024261475,
-0.31331801414489746,
1.2666610479354858,
0.7296130061149597,
2.8691558837890625,
-0.9984610080718994,
1.0607800483703613,
1.2161409854888916,
-1.6675859689712524,
-1.0452369451522827,
-3.8807129859924316,
4.890398025512695,
3.1376779079437256,
0.... | [
-706257.6875
] | [
-15.642431259155273,
42.38266372680664,
-0.4655972123146057,
30.194198608398438,
11.945940971374512,
-77.0980224609375,
30.974824905395508,
13.525262832641602,
-28.825315475463867,
21.310203552246094,
35.14344787597656,
47.424869537353516,
-5.9318695068359375,
10.96741008758545,
16.00887... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
-0.9337239861488342,
-1.1440060138702393,
1.6008130311965942,
-3.4508399963378906,
0.7544100284576416,
0.18505500257015228,
6.8150739669799805,
2.3788199424743652,
-0.3851970136165619,
-5.790713787078857,
1.7384690046310425,
1.0927050113677979,
-1.4496170282363892,
-0.2572669982910156,
0... | [
-706377.375
] | [
-24.11177635192871,
0.3279886245727539,
-3.9794399738311768,
24.5737247467041,
-8.609975814819336,
3.964824676513672,
24.74820327758789,
-1.8121302127838135,
-8.550324440002441,
-0.05114327371120453,
-1.0675437450408936,
12.63924503326416,
110.31304931640625,
-17.247314453125,
16.2701930... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
1.368623971939087,
-1.750048041343689,
-1.48471200466156,
-1.0907750129699707,
2.2763519287109375,
-1.7628339529037476,
-0.5467640161514282,
-1.5631500482559204,
-2.581731081008911,
-2.394390106201172,
-1.3130520582199097,
-3.811695098876953,
0.9063159823417664,
0.6354690194129944,
5.950... | [
-706326.875
] | [
-12.07229232788086,
36.97875213623047,
-1.576257348060608,
26.319866180419922,
-6.814774990081787,
8.769173622131348,
11.03005313873291,
29.479354858398438,
11.000064849853516,
2.428799867630005,
-2.7624850273132324,
-4.563292026519775,
6.318914413452148,
-1.6930737495422363,
-4.28103923... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
1.9771950244903564,
-0.4725300073623657,
-2.0356690883636475,
-1.0484709739685059,
3.001305103302002,
-1.2104159593582153,
-0.13700300455093384,
-0.7698569893836975,
-2.430877923965454,
-2.168255090713501,
-0.9389389753341675,
-3.217494010925293,
0.45361998677253723,
-1.9461740255355835,
... | [
-706256.5625
] | [
40.634037017822266,
5.966456413269043,
2.845701217651367,
55.82257843017578,
-45.85225296020508,
-38.16012191772461,
-1.807965636253357,
32.93995666503906,
17.379032135009766,
-18.433794021606445,
5.9316582679748535,
-11.907041549682617,
47.3057975769043,
23.7767276763916,
24.29955291748... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.4694139957427979,
2.684117078781128,
2.466002941131592,
-0.7908400297164917,
0.2675989866256714,
-0.8149769902229309,
-1.2873469591140747,
1.2422250509262085,
1.8272089958190918,
2.0585920810699463,
-1.2851029634475708,
4.179887771606445,
3.131983995437622,
2.1119349002838135,
-3.06847... | [
-706303.5
] | [
-10.84372615814209,
-20.74679946899414,
-18.407394409179688,
35.72964096069336,
22.63444709777832,
-7.621819496154785,
29.75237274169922,
-2.1862058639526367,
-24.306419372558594,
1.3624799251556396,
0.32206305861473083,
-24.772104263305664,
12.424481391906738,
-0.09749464690685272,
-8.3... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
0.6166830062866211,
1.6764949560165405,
1.9399219751358032,
0.5636389851570129,
1.659701943397522,
-1.5146210193634033,
-0.2819949984550476,
-0.7727940082550049,
-0.24181999266147614,
-1.8036420345306396,
-1.8803249597549438,
4.173762798309326,
5.295769214630127,
2.588937997817993,
-0.39... | [
-706311.3125
] | [
2.8177146911621094,
13.778363227844238,
-17.297149658203125,
34.102935791015625,
-32.96307373046875,
43.335609436035156,
24.083127975463867,
3.562108039855957,
2.312680721282959,
-15.278812408447266,
16.288612365722656,
-1.0994352102279663,
8.255670547485352,
-3.989980697631836,
7.140540... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
0.5842819809913635,
0.07478799670934677,
-2.096061944961548,
0.7972559928894043,
-3.0014588832855225,
-0.7500020265579224,
-0.0913970023393631,
5.363152980804443,
4.668892860412598,
-0.9344260096549988,
-5.258203029632568,
-0.39419201016426086,
0.795868992805481,
-0.7212030291557312,
-1.... | [
-706308.1875
] | [
-1.6866216659545898,
34.538124084472656,
-24.28823471069336,
6.439406871795654,
-5.45623779296875,
30.1910400390625,
-15.87397575378418,
65.99442291259766,
58.94498062133789,
9.390334129333496,
-9.177176475524902,
-22.151241302490234,
-2.8751890659332275,
4.258452892303467,
-12.277469635... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
2.702824115753174,
1.3821320533752441,
-0.009232999756932259,
3.416843891143799,
-1.9687639474868774,
0.4005829989910126,
-5.628884792327881,
2.82635498046875,
0.9238020181655884,
6.533091068267822,
1.881047010421753,
0.0449180006980896,
2.5210120677948,
0.19250300526618958,
0.2180200070... | [
-706373.8125
] | [
7.251937389373779,
-5.423864841461182,
-1.7093397378921509,
-8.786497116088867,
9.197368621826172,
-8.454434394836426,
15.62856674194336,
6.728655815124512,
-14.593043327331543,
11.296195030212402,
17.20772361755371,
-20.769182205200195,
-34.74440002441406,
62.85122299194336,
-2.12145996... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.3888740539550781,
1.4480500221252441,
1.7893379926681519,
1.725564956665039,
-1.173583984375,
-0.35853299498558044,
-0.9339439868927002,
-0.21907000243663788,
-0.47734200954437256,
-2.7811150550842285,
2.4444379806518555,
3.885122060775757,
4.57069206237793,
2.761446952819824,
-2.29154... | [
-706255.75
] | [
33.86015701293945,
-23.0687313079834,
-24.160974502563477,
15.796774864196777,
33.70036697387695,
-15.370115280151367,
57.91039276123047,
47.737098693847656,
3.996021270751953,
31.246564865112305,
-16.539318084716797,
-28.806781768798828,
8.215431213378906,
-31.77451515197754,
-16.336730... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
0.9023770093917847,
-1.1301569938659668,
0.01684500090777874,
0.7326020002365112,
0.46100500226020813,
3.0215680599212646,
-1.2176350355148315,
1.2828580141067505,
1.1504420042037964,
-1.225685954093933,
-0.08520500361919403,
-4.351316928863525,
5.3050360679626465,
1.8365659713745117,
1.... | [
-706305.1875
] | [
-20.71223258972168,
28.65984344482422,
4.446760177612305,
38.675559997558594,
16.284578323364258,
-44.21753692626953,
30.961889266967773,
7.073477268218994,
-22.825050354003906,
4.558985233306885,
-0.8581075072288513,
14.495898246765137,
-13.393259048461914,
-7.595207691192627,
9.0001459... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
-0.28670400381088257,
1.4256190061569214,
1.5866550207138062,
0.30405500531196594,
1.2476539611816406,
-1.8232879638671875,
2.5897629261016846,
0.7480670213699341,
-0.20044399797916412,
1.5729910135269165,
-0.43505600094795227,
5.07179594039917,
-3.5388970375061035,
-1.9111980199813843,
... | [
-706307.75
] | [
5.635059356689453,
-6.448646545410156,
-27.630464553833008,
-24.276166915893555,
-50.0730094909668,
31.235536575317383,
-32.78989791870117,
-6.888434410095215,
-5.665480613708496,
-3.8555643558502197,
6.442785263061523,
30.911720275878906,
19.078264236450195,
12.993189811706543,
6.379560... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
-0.8436350226402283,
-0.4684230089187622,
0.40665799379348755,
1.3365010023117065,
1.7443660497665405,
-1.3021140098571777,
2.048535108566284,
0.9738519787788391,
1.4117809534072876,
-0.3572239875793457,
0.9812129735946655,
4.849483966827393,
-0.5550069808959961,
-2.0250329971313477,
-3.... | [
-706245.1875
] | [
12.232065200805664,
15.628905296325684,
-17.911209106445312,
5.765391826629639,
-48.07304382324219,
47.51515579223633,
29.193559646606445,
-21.19302749633789,
-17.07916259765625,
-8.144542694091797,
-13.198080062866211,
19.027774810791016,
-33.2583122253418,
21.36032485961914,
0.47984722... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
2.3632049560546875,
0.6460390090942383,
1.8768559694290161,
3.2202200889587402,
-2.511976957321167,
0.6327660083770752,
-5.102025985717773,
3.6374011039733887,
-0.13498400151729584,
5.981756210327148,
0.8503860235214233,
3.2334980964660645,
2.207195997238159,
-0.4366990029811859,
1.26277... | [
-706373.875
] | [
-11.856341361999512,
-56.17759323120117,
-18.45988655090332,
-19.245357513427734,
39.37594985961914,
11.01560115814209,
-17.191837310791016,
9.051822662353516,
-11.780144691467285,
-1.3184159994125366,
-20.548322677612305,
-2.8848512172698975,
-37.20636749267578,
101.93029022216797,
-12.... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
-1.578158974647522,
0.9241319894790649,
-1.0031969547271729,
0.34689998626708984,
-3.0780880451202393,
0.36052200198173523,
-0.03431500121951103,
-0.020888999104499817,
-2.215811014175415,
1.3070189952850342,
-1.092839002609253,
-3.556749105453491,
2.0959150791168213,
5.358771800994873,
... | [
-706326.875
] | [
23.746625900268555,
-20.395883560180664,
17.891809463500977,
-29.604597091674805,
29.347700119018555,
-8.565801620483398,
42.20761489868164,
-29.090185165405273,
3.3889260292053223,
12.337668418884277,
-7.139921188354492,
-6.712624549865723,
-3.5124006271362305,
-2.225693702697754,
3.112... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.169895052909851,
-1.2488679885864258,
-1.698678970336914,
-1.1791789531707764,
0.8381980061531067,
1.6112630367279053,
0.10678599774837494,
-1.6929889917373657,
1.5285969972610474,
4.575573921203613,
1.3180299997329712,
0.7731379866600037,
-0.9301519989967346,
2.8125619888305664,
-2.93... | [
-706304.6875
] | [
-10.878969192504883,
9.838690757751465,
48.054264068603516,
4.3597493171691895,
-12.262636184692383,
-54.949214935302734,
-7.285539627075195,
18.449901580810547,
-16.199195861816406,
13.585123062133789,
-7.210560321807861,
-18.486373901367188,
9.001683235168457,
-2.9411587715148926,
7.46... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
-1.4776259660720825,
-0.22144700586795807,
1.5032099485397339,
2.5870230197906494,
1.6560029983520508,
2.563025951385498,
-0.1329530030488968,
-1.0303139686584473,
2.8589820861816406,
1.312298059463501,
-2.373054027557373,
3.824810028076172,
2.3825058937072754,
-2.553908109664917,
-3.415... | [
-706264.6875
] | [
-44.53766632080078,
44.11380386352539,
-43.16285705566406,
41.715545654296875,
67.86131286621094,
-23.86426544189453,
40.4207878112793,
4.042418956756592,
26.811567306518555,
44.095890045166016,
9.277052879333496,
8.558270454406738,
45.725093841552734,
0.6312125325202942,
-49.81731796264... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
1.9947819709777832,
-0.9178190231323242,
-0.704617977142334,
4.136722087860107,
1.7167860269546509,
0.16755899786949158,
-5.995965003967285,
-0.31918299198150635,
1.52578604221344,
7.703479766845703,
-1.9404350519180298,
-1.1069220304489136,
2.3522450923919678,
0.16905200481414795,
-0.19... | [
-706375.125
] | [
19.54111671447754,
50.4617919921875,
26.048723220825195,
-35.16979217529297,
-25.816143035888672,
-3.8027584552764893,
25.305326461791992,
19.843324661254883,
11.766551971435547,
20.491132736206055,
-27.129262924194336,
-28.57569694519043,
-77.73226165771484,
-54.76687240600586,
-11.1480... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
0.8320540189743042,
2.590933084487915,
2.544555902481079,
0.5828800201416016,
0.48980700969696045,
-1.4698940515518188,
2.7292349338531494,
1.7781920433044434,
0.07061699777841568,
1.204651951789856,
-2.215243101119995,
3.721426010131836,
-3.9279580116271973,
1.470000982284546,
0.7555909... | [
-706260.75
] | [
-33.50528335571289,
52.80220031738281,
47.270687103271484,
-1.6613174676895142,
24.634811401367188,
19.240386962890625,
-40.07600021362305,
-17.460784912109375,
-22.90532112121582,
9.18493366241455,
-17.589754104614258,
-11.770362854003906,
19.453561782836914,
42.96665954589844,
-14.3929... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
-0.3414280116558075,
1.3424190282821655,
-1.3338149785995483,
0.18851499259471893,
-2.9729220867156982,
0.8468589782714844,
0.18385300040245056,
-0.5183380246162415,
-2.3662829399108887,
0.8004840016365051,
-2.34840989112854,
-3.478487014770508,
3.196800947189331,
5.4197587966918945,
2.0... | [
-706279.5625
] | [
5.724715709686279,
-47.03751754760742,
32.851314544677734,
4.165966987609863,
41.515830993652344,
-10.884525299072266,
-1.2559587955474854,
-60.87759780883789,
9.308014869689941,
-13.585317611694336,
-23.508085250854492,
14.643546104431152,
-26.671215057373047,
6.476673603057861,
-9.0299... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
1.237807035446167,
3.251538038253784,
-0.4884209930896759,
6.3971967697143555,
3.1210949420928955,
0.45485201478004456,
5.416799068450928,
0.8254380226135254,
-0.6105110049247742,
4.441514015197754,
-0.04677499830722809,
-0.9601020216941833,
1.610489010810852,
1.394637942314148,
0.759046... | [
-1042516
] | [
6.370676517486572,
-17.939647674560547,
17.15207290649414,
-12.411698341369629,
-23.885305404663086,
-10.24215316772461,
-3.1492347717285156,
1.22681725025177,
-20.032974243164062,
-3.840780735015869,
13.720734596252441,
25.196470260620117,
12.052523612976074,
-24.70215606689453,
10.9960... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
-3.0860071182250977,
2.5548739433288574,
-4.328290939331055,
-2.8008298873901367,
1.9162800312042236,
1.9191099405288696,
-5.429149150848389,
-1.2006410360336304,
-1.3398669958114624,
3.646130084991455,
-2.682720899581909,
-0.9392790198326111,
1.9279370307922363,
1.6481519937515259,
0.34... | [
-897599.6875
] | [
5.765026569366455,
5.708710670471191,
-6.037368297576904,
-23.10614776611328,
-4.001482963562012,
-4.320231914520264,
11.4351224899292,
-0.24451155960559845,
-3.5926427841186523,
0.9113770127296448,
5.298501968383789,
6.11594295501709,
10.465043067932129,
0.9862686991691589,
9.9914550781... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.500325918197632,
2.797929048538208,
0.020136000588536263,
2.4713680744171143,
3.5172650814056396,
5.357021808624268,
0.8509039878845215,
1.543897032737732,
4.540994167327881,
0.37347400188446045,
0.6123809814453125,
3.725817918777466,
2.850227117538452,
0.7162169814109802,
1.0444600582... | [
-1042511.75
] | [
-0.6120283007621765,
-65.1945571899414,
37.77490234375,
-8.956387519836426,
-20.623889923095703,
-14.686549186706543,
17.565204620361328,
23.233596801757812,
4.306282043457031,
16.17348861694336,
-0.5977036356925964,
-25.8657169342041,
8.05390453338623,
-14.744009017944336,
-34.340778350... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.653553009033203,
-0.0504629984498024,
1.946498990058899,
0.6502050161361694,
4.706317901611328,
5.1388959884643555,
0.021170999854803085,
4.0901970863342285,
2.607815980911255,
-0.1789799928665161,
3.2901549339294434,
1.5392060279846191,
0.6002950072288513,
0.0661809965968132,
2.980026... | [
-1042509.75
] | [
-17.697673797607422,
21.32733917236328,
8.781633377075195,
-3.4936671257019043,
-1.4200290441513062,
-11.477333068847656,
-0.8011442422866821,
3.451824188232422,
7.325385570526123,
5.175497055053711,
-18.874208450317383,
7.035114765167236,
2.997546911239624,
-17.81367301940918,
-3.749682... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
5.491032123565674,
-0.9599930047988892,
3.1875500679016113,
3.040208101272583,
2.762402057647705,
0.04961000010371208,
5.659907817840576,
-1.7457530498504639,
-0.1948319971561432,
-4.322490215301514,
-2.330383062362671,
-0.08937600255012512,
-1.701393961906433,
1.371472954750061,
0.85312... | [
-897596.0625
] | [
-5.102311611175537,
-2.5316579341888428,
-10.673384666442871,
22.157989501953125,
-6.582859039306641,
0.004917599726468325,
-15.840568542480469,
6.988898277282715,
1.2580043077468872,
-2.425727367401123,
1.3566409349441528,
-2.6025285720825195,
-14.20444107055664,
6.685382843017578,
-9.5... |
[H:52][C@@:24]1([C@:25]([C@@:23]([O:7][C@:20]([C@@:22]1([H:50])[O:6][H:29])([H:48])[O:4][C:16]([H:36])([H:37])[H:38])([H:51])[C@:21]([H:49])([C:19]([H:45])([H:46])[H:47])[O:5][H:28])([H:53])[O:9][H:31])[O:8][H:30].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:11](=[O:... | [
-2.1894640922546387,
-3.2318389415740967,
0.7855759859085083,
-2.5954880714416504,
-0.7510560154914856,
-5.380222797393799,
-4.197850227355957,
-0.09097100049257278,
-1.3216450214385986,
2.547395944595337,
-0.030247999355196953,
4.191736221313477,
3.293402910232544,
0.7319989800453186,
-... | [
-897604.875
] | [
4.025103569030762,
-0.36174774169921875,
6.629377365112305,
-13.120376586914062,
-7.591989040374756,
-6.355287075042725,
11.437606811523438,
1.2810105085372925,
-1.1594364643096924,
3.184699058532715,
17.418548583984375,
-10.955317497253418,
-7.186688423156738,
5.106119155883789,
-0.4598... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.0033229999244213104,
2.790241003036499,
-0.14104700088500977,
6.464861869812012,
1.8848990201950073,
0.9256020188331604,
4.5976948738098145,
0.8437790274620056,
-0.7147989869117737,
3.35719895362854,
0.3767339885234833,
-1.0017679929733276,
1.4171669483184814,
2.0869860649108887,
1.64... | [
-1042470
] | [
44.308040618896484,
-23.318452835083008,
120.01153564453125,
-12.365998268127441,
1.1851439476013184,
-15.603850364685059,
-11.319757461547852,
11.00640869140625,
30.518157958984375,
-5.268569469451904,
34.63325119018555,
39.373722076416016,
-49.80915832519531,
20.83133888244629,
18.3634... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
0.08619999885559082,
-1.387261986732483,
1.9886770248413086,
5.878839015960693,
-1.2017489671707153,
3.1119461059570312,
4.395742893218994,
0.8848220109939575,
2.1110990047454834,
3.431802988052368,
1.4739830493927002,
1.3471970558166504,
1.614469051361084,
-1.5401380062103271,
0.3091369... | [
-1042508.5
] | [
32.61570739746094,
13.52344036102295,
-23.301761627197266,
-27.635643005371094,
21.224863052368164,
-13.611640930175781,
9.800662994384766,
-23.95270347595215,
-4.452109336853027,
-18.10169219970703,
-46.33295440673828,
6.622211456298828,
4.206522464752197,
3.1535143852233887,
-22.526062... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
3.839574098587036,
1.0626989603042603,
0.45626699924468994,
0.36364999413490295,
-1.4611129760742188,
-1.0661180019378662,
4.094281196594238,
-0.1134829968214035,
-1.3217389583587646,
4.516174793243408,
-1.3193470239639282,
-3.0216660499572754,
-1.4416910409927368,
0.2557240128517151,
5.... | [
-706271.9375
] | [
-32.65804672241211,
19.7874755859375,
42.14390563964844,
58.060516357421875,
10.76980972290039,
-0.7339153289794922,
-66.89791107177734,
-3.376161813735962,
16.20553207397461,
-78.84661102294922,
-82.80988311767578,
-57.020912170410156,
8.63711929321289,
45.359317779541016,
39.5968055725... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
1.3465869426727295,
-0.8539900183677673,
-2.6278600692749023,
-4.1446990966796875,
-2.1406428813934326,
-2.0439109802246094,
-2.4904708862304688,
-2.0584421157836914,
0.12187299877405167,
-1.448654055595398,
-1.5335320234298706,
0.8742470145225525,
0.12776599824428558,
0.6882699728012085,
... | [
-1042451.625
] | [
-36.8777961730957,
-41.11974334716797,
17.840694427490234,
45.85511779785156,
3.560852289199829,
24.187381744384766,
23.811128616333008,
21.91584587097168,
-1.3910452127456665,
-0.9682133793830872,
-5.8926801681518555,
-25.224079132080078,
-20.811487197875977,
34.300392150878906,
36.3502... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.5487859845161438,
-0.4859260022640228,
-1.5687439441680908,
-1.7044140100479126,
4.07036018371582,
-3.737790107727051,
-0.8545680046081543,
4.052238941192627,
-1.1460700035095215,
-0.2258169949054718,
3.6378440856933594,
-0.0771000012755394,
1.438277006149292,
0.7757470011711121,
-1.5... | [
-1042465.4375
] | [
66.16002655029297,
30.57257652282715,
-5.245214939117432,
22.013240814208984,
-15.576944351196289,
34.95836639404297,
-19.653078079223633,
-0.34041956067085266,
-52.63923263549805,
26.930683135986328,
-35.36228561401367,
20.15691375732422,
12.178951263427734,
-50.04928970336914,
0.234576... |
[H:48][C@:21]1([C@:24]([N+:27]([C@@:25]([C@@:22]([C:20]1([H:47])[O:7][H:30])([H:49])[O:9][H:32])([H:53])[C:18]([H:43])([H:44])[O:6][H:29])([H:55])[H:56])([H:52])[C:17]([H:41])([H:42])[O:5][H:28])[O:8][H:31].[H:54][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:16]([H:38])([H:39])[H:40])([C:23]([H:50])([H:51])[C:19]([H:45])([H:... | [
-2.385080099105835,
3.5138978958129883,
-5.6697001457214355,
-0.7996569871902466,
0.9785330295562744,
0.5749679803848267,
0.16925600171089172,
-0.9097819924354553,
-4.480958938598633,
-0.30414700508117676,
-1.105065941810608,
0.43112000823020935,
0.976722002029419,
2.0301918983459473,
2.... | [
-897607.375
] | [
-3.4118785858154297,
7.982641220092773,
-1.950313925743103,
-19.9771671295166,
27.752016067504883,
-10.266454696655273,
4.7689690589904785,
11.37954330444336,
4.068147659301758,
12.741530418395996,
-31.00714874267578,
-23.999996185302734,
15.477592468261719,
-8.77907657623291,
13.0146303... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.679256021976471,
-2.0387909412384033,
-0.18435700237751007,
-3.6270110607147217,
0.8169180154800415,
-4.046021938323975,
-2.248655080795288,
1.9599850177764893,
-2.0997679233551025,
-1.3656740188598633,
2.001394033432007,
-1.0533759593963623,
0.5612490177154541,
-0.9968129992485046,
-... | [
-1042468.8125
] | [
-14.76608657836914,
6.433093547821045,
-11.760560035705566,
30.5749568939209,
10.513178825378418,
10.566198348999023,
7.951877593994141,
23.1867733001709,
40.90964889526367,
23.333335876464844,
-34.83529281616211,
-20.730430603027344,
1.2417834997177124,
37.42361068725586,
-35.9267692565... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.14815500378608704,
-1.2339229583740234,
-2.0329830646514893,
-3.5378270149230957,
3.6951229572296143,
-3.121953010559082,
-1.3249510526657104,
3.508172035217285,
-1.6637330055236816,
-0.40467000007629395,
2.9302830696105957,
-0.9093080163002014,
-1.806138038635254,
-0.45548099279403687,... | [
-1042516.9375
] | [
-20.52703285217285,
16.525117874145508,
29.054485321044922,
12.427403450012207,
-5.954807758331299,
11.586859703063965,
-5.233129024505615,
15.698379516601562,
-1.4354979991912842,
0.3036354184150696,
-39.87862014770508,
7.633361339569092,
-10.883865356445312,
2.597071409225464,
24.78339... |
[H:48][C@:21]1([C@:24]([N+:27]([C@@:25]([C@@:22]([C:20]1([H:47])[O:7][H:30])([H:49])[O:9][H:32])([H:53])[C:18]([H:43])([H:44])[O:6][H:29])([H:55])[H:56])([H:52])[C:17]([H:41])([H:42])[O:5][H:28])[O:8][H:31].[H:54][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:16]([H:38])([H:39])[H:40])([C:23]([H:50])([H:51])[C:19]([H:45])([H:... | [
3.4371790885925293,
4.85607385635376,
-3.876676082611084,
3.076474905014038,
1.188688039779663,
-0.6028220057487488,
0.1942709982395172,
2.4445579051971436,
-4.851692199707031,
1.1526639461517334,
0.4529840052127838,
0.19797499477863312,
-1.1727570295333862,
-4.9970479011535645,
4.260323... | [
-897597.75
] | [
-5.024517059326172,
1.7864073514938354,
-7.885972023010254,
-8.763209342956543,
-4.79094934463501,
-5.844184875488281,
11.615381240844727,
-6.94473934173584,
-2.792281150817871,
-16.855331420898438,
-8.442069053649902,
16.08917999267578,
6.421176910400391,
-0.9207603931427002,
-0.1677082... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
3.3888978958129883,
2.1982359886169434,
0.07668899744749069,
0.8371120095252991,
5.669455051422119,
4.587148189544678,
-0.353736013174057,
4.061168193817139,
2.8101069927215576,
-0.49217700958251953,
3.077697992324829,
1.896103024482727,
2.873450994491577,
1.5769230127334595,
2.199521064... | [
-1042514.5
] | [
-19.185991287231445,
-5.3937578201293945,
35.169437408447266,
-1.8485147953033447,
-25.968698501586914,
-18.123769760131836,
4.079369068145752,
7.162913799285889,
1.8853309154510498,
44.15966033935547,
-12.380448341369629,
12.933834075927734,
-22.482288360595703,
-3.228368043899536,
24.4... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
5.532465934753418,
2.093095064163208,
-1.794996976852417,
2.749221086502075,
-2.946988105773926,
-2.2921080589294434,
1.2011829614639282,
2.86393404006958,
-3.9716010093688965,
-3.403090000152588,
-3.067660093307495,
0.4883579909801483,
-4.931822776794434,
1.3248499631881714,
1.787274956... | [
-897593.9375
] | [
-4.733843803405762,
-4.789409160614014,
-4.520278453826904,
14.925846099853516,
-5.242953777313232,
-7.238621711730957,
4.049080848693848,
-2.3782365322113037,
8.706083297729492,
1.5868728160858154,
5.681669235229492,
5.9857401847839355,
9.20986270904541,
6.891064643859863,
12.0926265716... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
1.8282099962234497,
0.3321009874343872,
-2.4090609550476074,
0.21966099739074707,
3.829677104949951,
0.19205200672149658,
-0.24439500272274017,
0.9788950085639954,
-2.6807210445404053,
-1.9919480085372925,
1.9060519933700562,
-3.3676559925079346,
-3.59517502784729,
-3.4785590171813965,
1... | [
-706287
] | [
-27.76651382446289,
23.80811309814453,
57.49223709106445,
26.74067497253418,
-28.53075408935547,
-28.708402633666992,
98.55895233154297,
-82.76799011230469,
74.5934829711914,
-50.453346252441406,
14.299260139465332,
-10.34246826171875,
17.7485294342041,
-0.929725170135498,
5.262814998626... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
1.0013259649276733,
2.147231101989746,
-0.4385780096054077,
6.6188578605651855,
3.296910047531128,
1.5119199752807617,
5.623252868652344,
0.9941380023956299,
0.3150010108947754,
4.734957218170166,
0.05824299901723862,
0.025422999635338783,
1.873054027557373,
1.643862009048462,
1.68771696... | [
-1042446.4375
] | [
56.5260124206543,
4.105020523071289,
-9.326902389526367,
-9.616912841796875,
-23.254222869873047,
-22.88572883605957,
63.54637908935547,
3.001457691192627,
-22.736248016357422,
12.446998596191406,
13.524372100830078,
7.682990074157715,
-8.669268608093262,
-9.834531784057617,
-12.13410377... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
6.381586074829102,
-3.119065999984741,
-0.5166419744491577,
-0.4762679934501648,
-3.7151939868927,
0.3975600004196167,
2.55839204788208,
-1.6123629808425903,
2.9581589698791504,
-0.6348569989204407,
4.303585052490234,
-0.019534999504685402,
-1.0690009593963623,
0.23362700641155243,
-2.51... | [
-897600.125
] | [
6.905108451843262,
-0.42143723368644714,
-6.7458109855651855,
13.62130355834961,
-13.308226585388184,
16.723026275634766,
4.039866924285889,
4.3099589347839355,
-10.69568157196045,
-5.88759183883667,
-2.7745461463928223,
-4.7488813400268555,
-14.241990089416504,
2.0474042892456055,
-5.09... |
[H:53][C@@:25]1([C@@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:29])([H:47])[O:5][H:28])([H:50])[C:19]([H:45])([H:46])[O:4][C:16]([H:36])([H:37])[H:38])([H:52])[O:8][H:30])[O:9][H:31].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:... | [
1.7911369800567627,
-4.364798069000244,
4.813024044036865,
0.61592698097229,
-0.2586919963359833,
-0.2886439859867096,
0.7213460206985474,
0.12558799982070923,
5.630764007568359,
-3.4187920093536377,
3.7540791034698486,
-2.2383780479431152,
-3.3156991004943848,
0.9333440065383911,
-6.209... | [
-897608.9375
] | [
-3.78312611579895,
-3.2441656589508057,
2.471879482269287,
3.4438068866729736,
26.24942970275879,
14.232001304626465,
3.34213924407959,
-8.469009399414062,
-8.891928672790527,
6.45565128326416,
-0.7408915162086487,
2.811394214630127,
2.6932592391967773,
-14.495657920837402,
5.94278383255... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
0.5347239971160889,
-2.5670230388641357,
0.00496299983933568,
2.393887996673584,
1.3147799968719482,
-1.7507150173187256,
2.1299169063568115,
-2.612905979156494,
-1.5434540510177612,
3.468319892883301,
-2.857356071472168,
-3.1592769622802734,
-4.909177780151367,
2.3202250003814697,
1.565... | [
-706335
] | [
45.535316467285156,
45.683719635009766,
-25.694883346557617,
-4.063980579376221,
-2.639240264892578,
16.910734176635742,
-14.39243221282959,
14.808362007141113,
38.969261169433594,
29.81524658203125,
18.62963104248047,
-28.198482513427734,
-10.604138374328613,
-1.7582252025604248,
11.291... |
[H:27][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:29])[H:31])[C@@:24]2([C:6](=[O:1])[N:3]=[C:8]([N:15]([C:7]2=[O:2])[H:32])[O:4][H:25])[N:16]3[C:18]([C:21]([C:23]([C:22]([C:19]3([H:37])[H:38])([H:43])[H:44])([H:45])[C:20]([H:39])([H:40])[C:17]([H:33])([H:34])[O:5][H:26])([H:41])[H:42])([H:35])[H:36])[H:30])[H:28] | [
0.737492024898529,
-2.6136739253997803,
-0.1373939961194992,
2.6453299522399902,
1.3411359786987305,
-1.9607599973678589,
2.59067702293396,
-2.587104082107544,
-1.2635819911956787,
4.015817165374756,
-2.8384780883789062,
-2.8420228958129883,
-4.7974629402160645,
1.7288730144500732,
2.020... | [
-706287.125
] | [
44.34912872314453,
86.63286590576172,
-12.458556175231934,
-11.131375312805176,
55.56555938720703,
-5.341055393218994,
-4.185793876647949,
25.67694854736328,
30.124088287353516,
46.47876739501953,
-18.75817108154297,
-23.529273986816406,
30.321069717407227,
2.9917232990264893,
-55.771949... |
[H:30][c:16]1[c:17]([c:19]([c:21]([c:20]([c:18]1[H:32])[H:34])[C:14]2=[C:15]([O:6][N:4]=[C:9]2[C:13]3=[C:12]([C:11](=[C:10]([O:5]3)[Cl:3])[H:28])[H:29])[C:25]([H:40])([H:41])[H:42])[H:33])[H:31].[H:37][C:24]([H:38])([H:39])[C:7](=[O:1])[N:23]([H:36])[C:27]([H:46])([H:47])[C:8](=[O:2])[N:22]([H:35])[C:26]([H:43])([H:44]... | [
-0.8269860148429871,
5.563929080963135,
-1.0207860469818115,
-2.647428035736084,
1.52264404296875,
2.2546420097351074,
6.07965612411499,
-0.22301499545574188,
1.7111589908599854,
3.271752119064331,
-3.124070882797241,
-2.371669054031372,
4.3203630447387695,
-1.3550080060958862,
-0.098241... | [
-1042548.3125
] | [
2.5130856037139893,
2.519012451171875,
-5.903766632080078,
-0.824802577495575,
3.9379658699035645,
-8.784153938293457,
-20.38895034790039,
-11.756856918334961,
-23.383190155029297,
-6.151194095611572,
-4.955585479736328,
-9.247251510620117,
8.048043251037598,
5.982519149780273,
4.7810206... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
3.1190149784088135,
0.9351980090141296,
2.7877120971679688,
6.360989093780518,
-1.6771119832992554,
-0.8584949970245361,
3.977231979370117,
-0.6539790034294128,
-1.4775029420852661,
2.7567241191864014,
-0.3476540148258209,
-1.2932460308074951,
2.191580057144165,
-1.1530430316925049,
2.27... | [
-1042459.9375
] | [
-10.325528144836426,
-43.45442199707031,
-10.545685768127441,
-30.501144409179688,
6.3880438804626465,
8.386049270629883,
72.17218017578125,
-27.879619598388672,
-3.8720543384552,
-48.15620040893555,
12.679744720458984,
43.37174606323242,
29.54905891418457,
13.531241416931152,
-29.621175... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.9764609336853027,
-0.13914799690246582,
1.6011899709701538,
-0.07249200344085693,
-0.16784000396728516,
6.583043098449707,
-0.5815550088882446,
1.332919955253601,
4.461695194244385,
-0.5587329864501953,
1.6666430234909058,
3.1670498847961426,
1.0768680572509766,
-1.3171780109405518,
1.... | [
-1042515.125
] | [
-19.00899887084961,
-9.588334083557129,
-5.532215595245361,
2.0688486099243164,
5.841808795928955,
-19.157485961914062,
17.00468635559082,
-2.268479108810425,
-6.3536763191223145,
5.580275535583496,
-31.93999671936035,
-28.023717880249023,
-34.749488830566406,
-19.084457397460938,
-9.096... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.9182660579681396,
-0.3951190114021301,
0.2509410083293915,
0.4474779963493347,
-5.604657173156738,
0.46745800971984863,
-0.6842830181121826,
-3.3771660327911377,
1.3849509954452515,
-0.813077986240387,
-2.023066997528076,
1.417009949684143,
1.4077149629592896,
-1.0039379596710205,
-1.3... | [
-1042515
] | [
-34.365509033203125,
9.442892074584961,
-43.891204833984375,
-9.390168190002441,
-0.36877137422561646,
3.3095529079437256,
15.85980224609375,
15.948756217956543,
-14.888352394104004,
4.302954196929932,
12.140918731689453,
-19.57599639892578,
-14.356889724731445,
11.64160442352295,
3.8998... |
[H:35][c:15]1[c:12]([c:19]([c:13]([c:16]([c:21]1[C:26]([H:45])([H:46])[C@@:27]([H:47])([C:9](=[O:3])[N:22]([H:37])[C:25]([H:42])([H:43])[H:44])[N:23]([H:38])[C:8](=[O:2])[C:24]([H:39])([H:40])[H:41])[H:36])[H:33])[O:6][H:28])[H:32].[H:34][c:14]1[c:10]([c:17]([c:11]([c:18]([c:20]1[O:7][H:29])[C:5]#[N:1])[H:31])[Cl:4])[H... | [
-1.099850058555603,
-8.192705154418945,
-2.200974941253662,
2.937527894973755,
3.0484349727630615,
1.3161590099334717,
1.802935004234314,
-1.2788879871368408,
0.2648249864578247,
-1.9357199668884277,
-3.0102028846740723,
1.1175669431686401,
-1.0137490034103394,
-7.050975799560547,
-1.986... | [
-1042586.4375
] | [
3.7005157470703125,
39.41048049926758,
6.089361667633057,
-3.0254859924316406,
-8.533884048461914,
1.0883631706237793,
-14.5524320602417,
4.37310266494751,
10.976629257202148,
3.1760663986206055,
-3.676650047302246,
-7.350106716156006,
-2.112870931625366,
-38.939552307128906,
-9.25411033... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.32498300075531006,
2.0573959350585938,
-0.619629979133606,
-3.703723907470703,
-0.7235159873962402,
-3.4273829460144043,
-2.8494958877563477,
-2.0608370304107666,
-1.2316900491714478,
-2.03222393989563,
-2.3347959518432617,
-0.18810999393463135,
0.6883350014686584,
0.01996299996972084,
... | [
-1042511.125
] | [
24.740726470947266,
-34.26746368408203,
4.546015739440918,
11.764656066894531,
-10.339824676513672,
16.73171615600586,
5.245701313018799,
9.314849853515625,
-12.97843074798584,
-12.857244491577148,
16.50718879699707,
-21.48945426940918,
-4.856914043426514,
-27.777284622192383,
-2.8807742... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.8021500110626221,
-2.035620927810669,
0.37057799100875854,
-3.6886229515075684,
0.9499359726905823,
-4.136009216308594,
-2.3544979095458984,
1.9353549480438232,
-2.0221920013427734,
-1.4696580171585083,
1.8982579708099365,
-1.0426419973373413,
-0.023764999583363533,
-1.4308890104293823,... | [
-1042515
] | [
17.147716522216797,
19.438806533813477,
-46.42380142211914,
9.485673904418945,
6.939611911773682,
15.81105899810791,
-17.86539649963379,
-10.52356243133545,
-11.937533378601074,
31.417818069458008,
-24.006052017211914,
7.102466583251953,
24.76802635192871,
7.927398681640625,
9.2040405273... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.808161973953247,
-0.1665789932012558,
0.03540999814867973,
0.610014021396637,
-5.064568996429443,
-0.8395479917526245,
-0.8255749940872192,
-3.3564929962158203,
0.518447995185852,
-1.2316529750823975,
-2.184722900390625,
0.895762026309967,
0.832394003868103,
-0.18191899359226227,
-1.26... | [
-1042459.4375
] | [
-63.847747802734375,
-4.260742664337158,
-30.17376136779785,
-0.9634072780609131,
-52.574954986572266,
7.746208667755127,
-7.101511001586914,
-30.718948364257812,
26.06538200378418,
17.07638931274414,
73.66272735595703,
-22.943782806396484,
64.33709716796875,
56.520145416259766,
-22.6086... |
[H:53][C@@:25]1([C@@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:29])([H:47])[O:5][H:28])([H:50])[C:19]([H:45])([H:46])[O:4][C:16]([H:36])([H:37])[H:38])([H:52])[O:8][H:30])[O:9][H:31].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:... | [
-2.8777949810028076,
0.7134580016136169,
4.983677864074707,
-0.7368469834327698,
0.14124499261379242,
-0.1497890055179596,
-1.0418959856033325,
-3.708595037460327,
4.25200891494751,
3.181976079940796,
-1.6604599952697754,
-4.203335762023926,
2.7530438899993896,
3.0516769886016846,
-5.684... | [
-897617.375
] | [
-2.582594871520996,
-3.6548118591308594,
-5.829925537109375,
3.1718459129333496,
-31.97698211669922,
-6.824690818786621,
-1.760338306427002,
10.46494197845459,
-0.8634282946586609,
-4.601370811462402,
-2.0492706298828125,
3.988717794418335,
-0.7515615224838257,
-1.8865108489990234,
9.653... |
[H:54][C@@:25]1([C@:24]([C@@:22]([O:6][C@:21]([C@:23]1([H:52])[O:7][H:30])([C:11](=[O:2])[N:13]([H:33])[H:34])[O:5][H:29])([H:51])[C:20]([H:49])([H:50])[O:4][H:28])([H:53])[O:8][H:31])[O:9][H:32].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:35])[C:17]([H:40])([H:41])[H:42])([C:26]([H:55])([C:18]([H:43])([H:44])[H:45])[C:19](... | [
3.137610912322998,
-4.862481117248535,
-0.7636250257492065,
-0.20472000539302826,
5.715800762176514,
4.272067070007324,
-1.0826009511947632,
-2.9850540161132812,
-3.1231911182403564,
-1.3930109739303589,
-0.05057999864220619,
2.149523973464966,
-2.5541090965270996,
4.835409164428711,
3.0... | [
-897609.8125
] | [
-6.91880464553833,
1.6122850179672241,
-2.3700673580169678,
-29.379560470581055,
0.25055211782455444,
-25.218414306640625,
2.1327288150787354,
2.044896125793457,
12.25892162322998,
-2.501783609390259,
4.699773788452148,
-0.10748163610696793,
32.986061096191406,
-7.932163238525391,
-4.269... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.392406940460205,
-0.5792250037193298,
-1.5420459508895874,
-3.317905902862549,
-2.6222660541534424,
-2.9675540924072266,
-2.197335958480835,
-2.216963052749634,
-0.6233609914779663,
-1.3265939950942993,
-1.6620310544967651,
0.22251099348068237,
0.4747749865055084,
0.5886420011520386,
-... | [
-1042513.4375
] | [
-54.505245208740234,
45.25920867919922,
-12.798846244812012,
-1.67928147315979,
-3.434722423553467,
1.4153722524642944,
8.194218635559082,
5.166571140289307,
-15.633390426635742,
-2.209010362625122,
16.31125831604004,
-22.27071189880371,
2.802401065826416,
8.8134183883667,
10.61011028289... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.2268710136413574,
-0.6884049773216248,
3.486746072769165,
0.8883559703826904,
4.482773780822754,
5.500802993774414,
1.0376390218734741,
4.084226131439209,
2.8410980701446533,
0.9850339889526367,
3.2881340980529785,
1.7113109827041626,
0.05651000142097473,
0.14715300500392914,
3.3599669... | [
-1042441.125
] | [
35.75123977661133,
47.43109130859375,
23.64820098876953,
4.557127952575684,
21.18972396850586,
-1.8137013912200928,
-8.250763893127441,
-6.564532279968262,
0.15587973594665527,
-7.270749092102051,
-36.67856979370117,
38.399024963378906,
16.442485809326172,
-16.748615264892578,
-19.441635... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
3.768908977508545,
1.7478090524673462,
-0.45099300146102905,
3.6071579456329346,
3.3815090656280518,
4.4604949951171875,
1.0818370580673218,
2.7107770442962646,
3.440524101257324,
0.21264399588108063,
2.016395092010498,
2.7361249923706055,
2.4855949878692627,
0.15359699726104736,
0.58359... | [
-1042461.125
] | [
-41.766944885253906,
-17.988920211791992,
36.88985061645508,
-38.6555061340332,
-15.972588539123535,
-30.954818725585938,
28.252696990966797,
16.05365753173828,
23.53994369506836,
32.92474365234375,
-6.421241283416748,
-24.305334091186523,
-13.105717658996582,
-42.35226821899414,
-22.571... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.0194408893585205,
-1.2107980251312256,
1.7928919792175293,
0.523389995098114,
-5.059754848480225,
-2.134653091430664,
-0.07183799892663956,
-2.468440055847168,
-2.480741024017334,
-0.16948099434375763,
-1.1568100452423096,
-2.1041719913482666,
-0.24898000061511993,
-1.6428159475326538,
... | [
-1042510.0625
] | [
-50.55537414550781,
3.6158647537231445,
-15.658904075622559,
-7.726642608642578,
9.090635299682617,
-4.694561004638672,
17.33477020263672,
1.9187805652618408,
4.845793724060059,
-1.0970386266708374,
-33.42120361328125,
35.35182189941406,
6.018670082092285,
16.828798294067383,
0.346296489... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
-2.526309013366699,
4.704300880432129,
1.8498979806900024,
-1.2982250452041626,
2.480199098587036,
-2.563575029373169,
1.8839800357818604,
5.473172187805176,
1.1643949747085571,
1.1975040435791016,
-4.517437934875488,
2.811832904815674,
-1.5723170042037964,
-2.0758750438690186,
-0.439004... | [
-897606.5
] | [
0.83149653673172,
7.174528121948242,
-7.9811506271362305,
4.661417484283447,
22.93511390686035,
1.7282713651657104,
-0.5166741013526917,
-8.283915519714355,
-4.214732646942139,
0.11688993871212006,
2.1089234352111816,
-3.0565249919891357,
1.725273609161377,
-12.700050354003906,
-3.624965... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.072766065597534,
0.22797900438308716,
2.4024720191955566,
-1.9973249435424805,
-2.422597885131836,
5.028802871704102,
-2.5128140449523926,
-0.5289369821548462,
3.192647933959961,
-2.308044910430908,
0.1380849927663803,
2.0563859939575195,
0.9326329827308655,
-1.260820984840393,
1.08386... | [
-1042517.4375
] | [
-24.657997131347656,
-5.046981334686279,
1.611811876296997,
-2.408968210220337,
13.525242805480957,
-10.084274291992188,
4.6317009925842285,
-18.480037689208984,
3.513211727142334,
34.112247467041016,
-3.215735673904419,
-8.19287395477295,
16.827360153198242,
10.2944917678833,
-8.1608295... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.9968270063400269,
-0.39712101221084595,
-1.3574459552764893,
-1.9262410402297974,
4.417008876800537,
-3.8121469020843506,
-0.8419510126113892,
4.341240882873535,
-1.2819600105285645,
-0.2310360074043274,
3.7194368839263916,
-0.24239499866962433,
0.9336000084877014,
0.7386410236358643,
... | [
-1042511.25
] | [
48.491275787353516,
28.64568328857422,
-8.939437866210938,
12.68093204498291,
1.2327830791473389,
25.891279220581055,
-16.654842376708984,
-13.727370262145996,
-13.729768753051758,
15.496315002441406,
-8.005754470825195,
-5.260125637054443,
14.551069259643555,
-42.36621856689453,
13.9640... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.2386879920959473,
2.312314033508301,
1.7108230590820312,
5.907272815704346,
3.331792116165161,
-1.5844409465789795,
3.6220269203186035,
2.730902910232544,
-2.8536319732666016,
2.4581480026245117,
2.056762933731079,
-3.040942907333374,
2.102786064147949,
0.49194398522377014,
0.306872010... | [
-1042513.375
] | [
-2.447471857070923,
-16.42555046081543,
-26.476375579833984,
-25.498559951782227,
-5.899755954742432,
-2.6695985794067383,
-8.331242561340332,
-9.22733211517334,
8.534238815307617,
10.169657707214355,
-4.020627975463867,
37.70048522949219,
-14.545638084411621,
-10.68929672241211,
-3.9607... |
[H:48][C@:21]1([C@:24]([N+:27]([C@@:25]([C@@:22]([C:20]1([H:47])[O:7][H:30])([H:49])[O:9][H:32])([H:53])[C:18]([H:43])([H:44])[O:6][H:29])([H:55])[H:56])([H:52])[C:17]([H:41])([H:42])[O:5][H:28])[O:8][H:31].[H:54][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:16]([H:38])([H:39])[H:40])([C:23]([H:50])([H:51])[C:19]([H:45])([H:... | [
-1.4637119770050049,
-3.2752890586853027,
6.10811710357666,
-1.0034639835357666,
-0.9162459969520569,
-0.39635300636291504,
1.232774019241333,
0.8004149794578552,
4.291116237640381,
-0.33939000964164734,
1.1250829696655273,
-0.3162350058555603,
0.32193300127983093,
-2.1267590522766113,
-... | [
-897608.6875
] | [
-3.523343563079834,
-7.424108982086182,
2.9081573486328125,
-20.203289031982422,
-27.496828079223633,
12.214241027832031,
3.427762746810913,
-11.790245056152344,
-4.7771711349487305,
17.642597198486328,
27.09785270690918,
21.233192443847656,
12.92309856414795,
7.505998134613037,
-16.7000... |
[H:51][C@@:24]1([C@@:23]([C@:22]([C@@:21]([O:6][C@:20]1([H:47])[O:5][H:29])([H:48])[C:19]([H:45])([H:46])[O:4][H:28])([H:49])[O:7][H:30])([H:50])[O:8][H:31])[N:14]([H:34])[C:10](=[O:1])[C:16]([H:36])([H:37])[H:38].[H:55][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:18]([H:42])([H:43])[H:44])([C@@:27]([H:56])([C:25]([H:52])([... | [
-0.23951800167560577,
-1.2947920560836792,
-2.374411106109619,
4.423376083374023,
-0.5199300050735474,
4.007450103759766,
3.3917579650878906,
-4.285974979400635,
3.3680670261383057,
-3.912062883377075,
5.864698886871338,
-2.030133008956909,
-5.18786096572876,
1.0415539741516113,
-1.12428... | [
-897607.125
] | [
6.024477005004883,
-13.960453033447266,
-8.69784164428711,
-4.496364116668701,
-6.032723426818848,
0.2737823724746704,
-2.928306818008423,
10.220917701721191,
-8.848485946655273,
-2.2423839569091797,
-3.818711280822754,
-3.1294872760772705,
6.77528715133667,
-1.5332025289535522,
-3.98222... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.0990309715270996,
1.4448590278625488,
0.9017930030822754,
1.7333029508590698,
4.114048004150391,
-3.7695789337158203,
0.17846600711345673,
1.8406050205230713,
-3.163892984390259,
-0.31181401014328003,
0.9233300089836121,
-2.3157238960266113,
0.08402899652719498,
2.6413838863372803,
0.9... | [
-1042432.8125
] | [
-29.25228500366211,
12.749971389770508,
-71.95954132080078,
-33.809688568115234,
-36.93991470336914,
17.642078399658203,
21.4028263092041,
3.7713305950164795,
-9.869477272033691,
-16.30364418029785,
35.288597106933594,
15.997757911682129,
13.931838035583496,
-4.503852844238281,
-18.89710... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
0.5053030252456665,
3.5641579627990723,
-0.4020099937915802,
6.550197124481201,
2.8107590675354004,
0.28696900606155396,
4.754175186157227,
0.9894319772720337,
-0.5501890182495117,
3.5472090244293213,
0.41808199882507324,
-0.5644969940185547,
1.5833410024642944,
2.7606029510498047,
1.471... | [
-1042515.125
] | [
23.807003021240234,
-37.360084533691406,
58.17828369140625,
-2.2902591228485107,
-7.760793209075928,
-5.604637145996094,
2.987952470779419,
23.937257766723633,
22.288467407226562,
-28.426733016967773,
16.196107864379883,
11.887465476989746,
27.277786254882812,
-16.523000717163086,
17.746... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.5430920124053955,
-2.234605073928833,
0.827879011631012,
-3.210257053375244,
-0.8674860000610352,
4.665943145751953,
-2.1053569316864014,
1.3776899576187134,
3.7378649711608887,
-1.180253028869629,
2.056612014770508,
3.0437400341033936,
0.91286301612854,
-0.6532670259475708,
1.6877280... | [
-1042507.75
] | [
-20.594947814941406,
23.31984519958496,
26.065961837768555,
-3.1546504497528076,
9.747151374816895,
2.816781520843506,
6.1684041023254395,
-19.858488082885742,
-8.774127006530762,
30.82461929321289,
-17.972618103027344,
-4.881657600402832,
-1.0293543338775635,
7.547093868255615,
8.499808... |
[H:30][c:16]1[c:17]([c:19]([c:21]([c:20]([c:18]1[H:32])[H:34])[C:14]2=[C:15]([O:6][N:4]=[C:9]2[C:13]3=[C:12]([C:11](=[C:10]([O:5]3)[Cl:3])[H:28])[H:29])[C:25]([H:40])([H:41])[H:42])[H:33])[H:31].[H:37][C:24]([H:38])([H:39])[C:7](=[O:1])[N:23]([H:36])[C:27]([H:46])([H:47])[C:8](=[O:2])[N:22]([H:35])[C:26]([H:43])([H:44]... | [
-0.9986169934272766,
-5.21755313873291,
-0.9269559979438782,
-2.5040929317474365,
-1.247560977935791,
-2.3301010131835938,
5.970151901245117,
0.740693986415863,
-2.0874290466308594,
3.1905429363250732,
3.290153980255127,
2.167567014694214,
4.296919822692871,
1.8215609788894653,
-0.173991... | [
-1042549.25
] | [
-4.46541166305542,
1.313095211982727,
-8.059374809265137,
-3.575131893157959,
-6.293327808380127,
4.0714430809021,
-18.32033348083496,
13.178790092468262,
24.08994483947754,
-3.9455952644348145,
5.525505065917969,
8.58594799041748,
7.96504020690918,
-6.295149326324463,
-4.601146697998047... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.7179269790649414,
-0.9670850038528442,
-1.9250999689102173,
1.0881450176239014,
1.4357990026474,
1.9758069515228271,
2.550787925720215,
1.8863290548324585,
-0.4864419996738434,
-2.995471954345703,
0.671654999256134,
-1.5678989887237549,
0.4175559878349304,
-3.3960089683532715,
2.775535... | [
-706300.625
] | [
-5.313655853271484,
32.71598434448242,
35.08020782470703,
16.436426162719727,
-54.6750373840332,
-36.68326950073242,
-16.644428253173828,
-19.560504913330078,
11.315905570983887,
12.94765853881836,
5.936191558837891,
4.281544208526611,
22.559200286865234,
-5.169914245605469,
-4.995985031... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-1.0227630138397217,
2.0500988960266113,
2.247692108154297,
2.848267078399658,
0.523144006729126,
5.752457141876221,
3.4206790924072266,
0.14156199991703033,
3.1150949001312256,
3.127824068069458,
-0.006972000002861023,
1.7882720232009888,
-0.5329769849777222,
-0.19761599600315094,
1.997... | [
-1042504.75
] | [
2.3832383155822754,
-57.00199890136719,
-2.4056549072265625,
-5.022669315338135,
-5.20497989654541,
-38.06806945800781,
-34.655914306640625,
7.20552396774292,
-2.182504892349243,
-44.90948486328125,
1.7788418531417847,
1.0413275957107544,
-45.967308044433594,
7.912572383880615,
-18.94810... |
[H:51][C@@:24]1([C@@:23]([C@:22]([C@@:21]([O:6][C@:20]1([H:47])[O:5][H:29])([H:48])[C:19]([H:45])([H:46])[O:4][H:28])([H:49])[O:7][H:30])([H:50])[O:8][H:31])[N:14]([H:34])[C:10](=[O:1])[C:16]([H:36])([H:37])[H:38].[H:55][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:18]([H:42])([H:43])[H:44])([C@@:27]([H:56])([C:25]([H:52])([... | [
0.6639310121536255,
-0.5095260143280029,
-0.23656000196933746,
-1.551632046699524,
-0.4371219873428345,
6.9194488525390625,
-4.572204113006592,
1.1844569444656372,
4.865705966949463,
3.6578609943389893,
-1.7704919576644897,
-7.383364200592041,
1.844581961631775,
2.2669060230255127,
-5.08... | [
-897607.3125
] | [
-15.164023399353027,
-3.084052562713623,
13.495932579040527,
-4.082498550415039,
5.417792320251465,
-4.279933929443359,
10.061129570007324,
-5.463819980621338,
-5.693778038024902,
-1.6251333951950073,
2.8940045833587646,
9.432910919189453,
0.2526320517063141,
1.5654094219207764,
11.88720... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-1.776731014251709,
0.27849599719047546,
2.8898301124572754,
2.767738103866577,
0.34131500124931335,
6.368626117706299,
2.9476490020751953,
0.8127539753913879,
3.76419997215271,
2.6242659091949463,
0.8291140198707581,
2.4729490280151367,
-0.2473360002040863,
-1.4246220588684082,
2.588272... | [
-1042512.75
] | [
41.80021286010742,
-48.375858306884766,
-6.940789699554443,
-4.622251033782959,
-8.359095573425293,
-25.47806167602539,
4.032691478729248,
2.0104422569274902,
11.840018272399902,
-30.805503845214844,
-28.17347526550293,
-14.507071495056152,
13.303945541381836,
-5.602022647857666,
-3.2698... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
0.14028100669384003,
-1.6461000442504883,
-2.0142619609832764,
-2.794564962387085,
2.3874270915985107,
-4.0857110023498535,
-0.9123240113258362,
2.732503890991211,
-2.1538400650024414,
-0.20903900265693665,
2.4004099369049072,
-1.0792369842529297,
-1.501481056213379,
-0.91879802942276,
-... | [
-1042462.8125
] | [
-80.47457122802734,
-10.306414604187012,
119.10173797607422,
26.70911407470703,
-11.249798774719238,
39.342567443847656,
-15.466124534606934,
-24.40705108642578,
-1.7485026121139526,
0.928158700466156,
-19.870040893554688,
40.6597900390625,
14.131518363952637,
-21.41383934020996,
23.2908... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-0.3733089864253998,
-1.736448049545288,
-0.11741799861192703,
-3.9637720584869385,
-0.9322059750556946,
4.818199157714844,
-2.705836057662964,
0.9988260269165039,
3.298985004425049,
-1.6658719778060913,
1.4598959684371948,
2.53735089302063,
0.20510800182819366,
-1.5473690032958984,
2.11... | [
-1042439.5625
] | [
1.7344648838043213,
28.427913665771484,
41.71992874145508,
19.261463165283203,
18.360074996948242,
-34.23335266113281,
16.05771827697754,
-40.378623962402344,
-3.4701452255249023,
-26.36842155456543,
2.1459600925445557,
-8.530412673950195,
91.53193664550781,
-40.72071075439453,
-47.37297... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
-5.120871067047119,
1.5290989875793457,
4.089950084686279,
0.4540160000324249,
-1.4231560230255127,
0.30102598667144775,
-1.5271530151367188,
-1.0564509630203247,
4.848574161529541,
2.489985942840576,
-1.528988003730774,
-1.3958150148391724,
4.964293003082275,
2.420897960662842,
-0.30601... | [
-897596.5
] | [
1.7701094150543213,
2.671107053756714,
-0.28841066360473633,
0.7025455832481384,
21.85588836669922,
25.31846809387207,
-7.363951206207275,
2.534489631652832,
-10.654622077941895,
0.7583064436912537,
9.258122444152832,
-11.31938648223877,
-7.105727672576904,
4.763458728790283,
-6.40417718... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
-6.364087104797363,
-2.328416109085083,
-1.9686559438705444,
0.4626689851284027,
-2.1386361122131348,
-3.1249589920043945,
-2.4760360717773438,
1.293835997581482,
-2.971187114715576,
0.567251980304718,
2.7610859870910645,
3.0907299518585205,
1.0785739421844482,
-1.859982967376709,
1.7792... | [
-897596.0625
] | [
-6.918541431427002,
-5.534962177276611,
3.893601894378662,
-13.79984188079834,
4.778726100921631,
-20.027572631835938,
-4.904023170471191,
-6.712323188781738,
9.438140869140625,
6.021660804748535,
-5.391292572021484,
0.8850494027137756,
12.886518478393555,
-0.6405864357948303,
4.52535867... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
2.585952043533325,
-0.006384999956935644,
-0.1727149933576584,
2.2682509422302246,
3.3002541065216064,
-1.2571090459823608,
-4.704174995422363,
-0.8296269774436951,
4.948690891265869,
6.645534038543701,
2.454329013824463,
-5.743227005004883,
2.072313070297241,
1.1012539863586426,
-0.3672... | [
-706370.6875
] | [
0.0179094560444355,
35.3842887878418,
-7.545658111572266,
2.736915349960327,
-46.155792236328125,
19.171213150024414,
8.704421043395996,
-10.92473316192627,
-2.4794094562530518,
-3.5607004165649414,
20.681188583374023,
8.687137603759766,
-40.19539260864258,
-84.4592514038086,
38.46220779... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
1.2882980108261108,
1.9128320217132568,
1.936697006225586,
6.097798824310303,
-1.1935069561004639,
-0.4821290075778961,
3.7051689624786377,
-0.7909070253372192,
-1.5379999876022339,
2.404803991317749,
-0.5014879703521729,
-1.4860550165176392,
1.950868010520935,
-0.27461400628089905,
2.21... | [
-1042511.375
] | [
12.233686447143555,
-13.291010856628418,
-13.445611000061035,
0.4877459704875946,
-3.504995346069336,
-7.363608360290527,
-6.386143207550049,
1.9490416049957275,
15.632145881652832,
-23.30032730102539,
0.28021544218063354,
43.44755935668945,
-17.617673873901367,
4.563484191894531,
-9.417... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
3.4776771068573,
2.203183889389038,
0.2157599925994873,
0.8648359775543213,
4.780694007873535,
5.132350921630859,
-0.33994099497795105,
4.103682041168213,
2.8111419677734375,
-0.4545069932937622,
3.352325916290283,
1.6857340335845947,
2.3732149600982666,
1.0873299837112427,
1.98113596439... | [
-1042463.25
] | [
-22.882055282592773,
-68.3259506225586,
76.50414276123047,
-3.3856306076049805,
-9.88038444519043,
-16.655794143676758,
52.6466064453125,
-12.491839408874512,
13.586764335632324,
8.956932067871094,
-16.52948570251465,
35.710723876953125,
46.790626525878906,
-39.78858184814453,
-25.351266... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
-0.7222179770469666,
-0.4665850102901459,
0.9227629899978638,
0.8169800043106079,
2.4039011001586914,
1.912214994430542,
1.617676019668579,
1.4412399530410767,
-0.6346859931945801,
-0.12308400124311447,
-1.5131009817123413,
-3.71138596534729,
0.7559959888458252,
-0.822297990322113,
5.217... | [
-706311.1875
] | [
4.802705764770508,
8.752789497375488,
6.710353851318359,
15.441102981567383,
-43.0877685546875,
2.062293291091919,
15.231478691101074,
-39.88152313232422,
38.276527404785156,
14.409557342529297,
5.631032466888428,
-10.145663261413574,
-6.43433141708374,
2.3137550354003906,
0.939499914646... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
0.8912789821624756,
1.343580961227417,
1.8403409719467163,
5.272718906402588,
3.004206895828247,
-0.3216620087623596,
3.891155958175659,
1.5336029529571533,
-2.123291015625,
2.938019037246704,
0.705420970916748,
-2.5291268825531006,
1.8527530431747437,
-0.4681999981403351,
0.825384974479... | [
-1042455.75
] | [
-11.91958236694336,
18.5347900390625,
-46.740081787109375,
6.432430267333984,
6.9593000411987305,
-12.348641395568848,
24.550556182861328,
11.99105167388916,
-10.622915267944336,
-0.11609187722206116,
9.672950744628906,
39.9873161315918,
-30.22089385986328,
-1.3616130352020264,
-23.95563... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.649290084838867,
-1.8341339826583862,
2.5252559185028076,
0.6953970193862915,
0.4518109858036041,
6.532672882080078,
-0.0279959999024868,
1.7172280550003052,
4.448264122009277,
-0.43004798889160156,
1.95448899269104,
3.1486659049987793,
0.5565919876098633,
-1.29824697971344,
1.64458394... | [
-1042458.9375
] | [
-48.16919708251953,
30.8227596282959,
-31.8679141998291,
7.585721015930176,
-11.289558410644531,
-3.630293846130371,
-6.257103443145752,
-21.574983596801758,
-41.70888137817383,
36.62775421142578,
-61.8599739074707,
10.844664573669434,
34.17103576660156,
-3.118692636489868,
-32.606712341... |
[H:25][c:8]1[c:9]([c:11]([c:13]2[c:12]([c:10]1[H:27])[N:2]=[C:7]([C@:16]([O:3]2)([H:29])[C:6](=[O:1])[N:14]3[C:21]([C:17]([O:4][C:18]([C:22]3([H:40])[H:41])([H:32])[H:33])([H:30])[H:31])([H:38])[H:39])[N:15]4[C:23]([C:19]([O:5][C:20]([C:24]4([H:44])[H:45])([H:36])[H:37])([H:34])[H:35])([H:42])[H:43])[H:28])[H:26] | [
1.6523339748382568,
-1.3893100023269653,
-1.42734694480896,
0.43230900168418884,
0.5631060004234314,
2.326159954071045,
-0.2246289998292923,
-1.9897860288619995,
1.315443992614746,
-1.3328609466552734,
2.341265916824341,
-2.220674991607666,
4.626029014587402,
2.240772008895874,
0.2983179... | [
-706255.75
] | [
8.859004974365234,
-6.820121765136719,
44.16560745239258,
-24.054441452026367,
14.70273494720459,
32.62133026123047,
-38.88469696044922,
14.701224327087402,
33.40188980102539,
64.73744201660156,
-7.081146717071533,
-11.879254341125488,
-5.03693962097168,
-12.641946792602539,
0.3989279866... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.3390719890594482,
-1.3953620195388794,
2.9729959964752197,
-3.0266149044036865,
-2.3390119075775146,
3.9262540340423584,
-2.471956968307495,
-1.6797829866409302,
1.4284260272979736,
-1.7888309955596924,
-1.2648299932479858,
0.45436200499534607,
1.0588929653167725,
0.2992840111255646,
1... | [
-1042461.6875
] | [
-22.3690128326416,
54.84799575805664,
-15.40749740600586,
28.544483184814453,
9.62321949005127,
-20.06386375427246,
-5.584125995635986,
-47.560707092285156,
67.47444152832031,
16.646268844604492,
32.440895080566406,
-52.273284912109375,
18.103788375854492,
-12.316105842590332,
16.1660022... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
0.008244999684393406,
2.533358097076416,
2.329998016357422,
-4.272828102111816,
3.736515998840332,
-1.93196702003479,
-1.6873029470443726,
2.9754109382629395,
-2.1879539489746094,
-0.569687008857727,
2.4432380199432373,
-1.7512359619140625,
-1.6583850383758545,
1.1814990043640137,
1.5674... | [
-1042518.3125
] | [
-10.91495418548584,
13.034514427185059,
-11.795042037963867,
9.254056930541992,
-1.0705236196517944,
-11.613053321838379,
-32.220703125,
15.205063819885254,
0.46711742877960205,
12.636687278747559,
-29.801454544067383,
41.312042236328125,
3.3747410774230957,
-2.3064184188842773,
-19.8036... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-1.4286240339279175,
-2.0491139888763428,
2.5628809928894043,
-0.3358370065689087,
-4.649371147155762,
-1.3301479816436768,
-0.39162999391555786,
-2.1156930923461914,
-2.321000099182129,
-0.4143050014972687,
-0.8258619904518127,
-2.1652469635009766,
-0.04497300088405609,
-0.563696026802063... | [
-1042463.125
] | [
32.055545806884766,
14.08784008026123,
-11.651618003845215,
-6.629493713378906,
-11.955574989318848,
-28.78343391418457,
-9.115419387817383,
-28.056222915649414,
-44.713844299316406,
-3.675964593887329,
41.429264068603516,
64.77143859863281,
8.658719062805176,
21.65655517578125,
-11.6476... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.6873879432678223,
1.0571340322494507,
-0.4253169894218445,
-1.3616230487823486,
2.885324001312256,
-3.9886810779571533,
-1.8850369453430176,
2.311167001724243,
-1.639206051826477,
-1.6505539417266846,
1.8134599924087524,
-0.34980499744415283,
1.092831015586853,
-0.41894400119781494,
-1... | [
-1042447.625
] | [
-26.17935562133789,
-16.762781143188477,
2.577699899673462,
-12.583402633666992,
44.35620880126953,
-84.52631378173828,
5.864309787750244,
-3.6361043453216553,
69.2054672241211,
28.619115829467773,
-15.500285148620605,
-3.0742838382720947,
-25.968883514404297,
-20.03203010559082,
-7.2975... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
3.0758590698242188,
2.379312038421631,
0.2737480103969574,
2.0608069896698,
2.9926199913024902,
-4.577230930328369,
0.7266619801521301,
0.8506889939308167,
-3.527519941329956,
0.19308100640773773,
0.16453100740909576,
-2.4742119312286377,
0.7616509795188904,
2.504426956176758,
0.25548601... | [
-1042511.0625
] | [
-77.0748062133789,
17.11199951171875,
14.391731262207031,
-9.84107780456543,
-15.293219566345215,
-3.4828298091888428,
7.480679512023926,
15.940829277038574,
19.04298210144043,
8.830602645874023,
31.923917770385742,
33.13895797729492,
5.480617046356201,
1.7956188917160034,
13.78501510620... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
2.3502449989318848,
-1.2834529876708984,
2.7016499042510986,
-2.0756568908691406,
-1.6951359510421753,
5.263008117675781,
-2.262273073196411,
0.24910099804401398,
3.505341053009033,
-1.8768049478530884,
0.90972900390625,
2.408747911453247,
0.7250400185585022,
-1.2416080236434937,
1.13552... | [
-1042470.125
] | [
-20.339134216308594,
0.7454248666763306,
8.68951416015625,
-7.641784191131592,
-1.071908712387085,
16.352569580078125,
7.424100399017334,
19.54337501525879,
13.613450050354004,
-14.889751434326172,
-14.415666580200195,
-12.279507637023926,
47.11650085449219,
-15.45126724243164,
-57.16497... |
[H:48][C@:21]1([C@:24]([N+:27]([C@@:25]([C@@:22]([C:20]1([H:47])[O:7][H:30])([H:49])[O:9][H:32])([H:53])[C:18]([H:43])([H:44])[O:6][H:29])([H:55])[H:56])([H:52])[C:17]([H:41])([H:42])[O:5][H:28])[O:8][H:31].[H:54][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:16]([H:38])([H:39])[H:40])([C:23]([H:50])([H:51])[C:19]([H:45])([H:... | [
4.271122932434082,
-4.741995811462402,
3.3216569423675537,
2.9604439735412598,
-1.4097820520401,
-0.07470899820327759,
0.992152988910675,
-2.441148042678833,
4.627082824707031,
1.0043690204620361,
-0.4858019948005676,
-0.5403379797935486,
-1.8538919687271118,
5.039768218994141,
-3.975490... | [
-897597.625
] | [
-2.7509138584136963,
-1.5943114757537842,
8.676236152648926,
-7.883604049682617,
5.828619956970215,
6.699662208557129,
11.741996765136719,
7.463057041168213,
-0.06394539773464203,
-18.47407341003418,
9.041696548461914,
-12.168435096740723,
6.323332786560059,
0.35209161043167114,
-1.51163... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
-1.7265210151672363,
2.3255350589752197,
2.8515429496765137,
2.39431095123291,
1.3563220500946045,
6.244781017303467,
3.1640870571136475,
1.203940987586975,
3.7219669818878174,
3.118705987930298,
1.1239320039749146,
2.3967061042785645,
-0.4494450092315674,
0.5906829833984375,
1.827644944... | [
-1042446.4375
] | [
16.997880935668945,
-82.12117767333984,
-55.79888153076172,
-3.6054959297180176,
-0.6463199257850647,
-7.786632061004639,
18.747129440307617,
33.18784713745117,
31.00765609741211,
-55.26967239379883,
-34.305458068847656,
-26.65506362915039,
-20.24618148803711,
26.753416061401367,
40.4337... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
-0.8740569949150085,
-0.36933401226997375,
-0.803276002407074,
1.4079869985580444,
0.7053769826889038,
-3.1187350749969482,
2.4730889797210693,
2.2760119438171387,
7.049111843109131,
-0.5805109739303589,
-2.1679940223693848,
-7.543355941772461,
0.12864899635314941,
0.19332200288772583,
-... | [
-706378.75
] | [
5.344507217407227,
6.591440677642822,
1.5400009155273438,
21.38956642150879,
20.80628776550293,
8.371335983276367,
-6.791182994842529,
-3.9885056018829346,
-15.44986343383789,
-5.933856964111328,
-8.211694717407227,
-0.2571049630641937,
-11.56498908996582,
-10.344953536987305,
41.3399467... |
[H:28][c:11]1[c:14]([c:18]([c:16]([c:17]([c:13]1[H:30])[C:20]([H:32])([H:33])[H:34])[O:6][c:10]2[c:15]([c:12]([c:9]([n:3][n:4]2)[Cl:2])[H:29])[O:5][C:8](=[O:1])[N:19]3[C:23]([C:21]([O:7][C:22]([C:24]3([H:41])[H:42])([H:37])[H:38])([H:35])[H:36])([H:39])[H:40])[C:27]4([C:25]([C:26]4([H:45])[H:46])([H:43])[H:44])[H:47])[... | [
1.9730349779129028,
1.2955080270767212,
-1.401919960975647,
-2.921180009841919,
1.9634180068969727,
-4.578751087188721,
-2.798672914505005,
1.8738789558410645,
-1.8660939931869507,
-2.240194082260132,
1.5264159440994263,
-0.7021520137786865,
0.5567730069160461,
-0.5057290196418762,
-1.72... | [
-1042510.875
] | [
-37.1295051574707,
-48.90754699707031,
-12.243952751159668,
6.1306352615356445,
-8.099337577819824,
28.773576736450195,
10.147791862487793,
-10.06617546081543,
-32.43533706665039,
-6.262465476989746,
-1.5426108837127686,
7.873348712921143,
15.430753707885742,
-14.961256980895996,
2.80605... |
[H:35][c:15]1[c:12]([c:19]([c:13]([c:16]([c:21]1[C:26]([H:45])([H:46])[C@@:27]([H:47])([C:9](=[O:3])[N:22]([H:37])[C:25]([H:42])([H:43])[H:44])[N:23]([H:38])[C:8](=[O:2])[C:24]([H:39])([H:40])[H:41])[H:36])[H:33])[O:6][H:28])[H:32].[H:34][c:14]1[c:10]([c:17]([c:11]([c:18]([c:20]1[O:7][H:29])[C:5]#[N:1])[H:31])[Cl:4])[H... | [
-2.676332950592041,
-2.957998037338257,
-3.1126439571380615,
1.111369013786316,
3.4495689868927,
2.325468063354492,
3.490786075592041,
-0.4093390107154846,
0.4520919919013977,
-3.442600965499878,
2.167999029159546,
0.31494298577308655,
-2.586824893951416,
-1.8213249444961548,
-2.87412595... | [
-1042602.5625
] | [
3.52812123298645,
39.26816940307617,
6.3955397605896,
-2.8771800994873047,
-6.849421977996826,
-1.1713054180145264,
-5.062459945678711,
3.40097975730896,
2.473210096359253,
3.001260757446289,
-4.1600141525268555,
-7.126132011413574,
-2.0715534687042236,
-38.47965621948242,
-9.76656532287... |
[H:26][c:8]1[c:12]2[c:11]3[c:13]([c:9]([c:10]1[N:14]([H:28])[C:5](=[O:1])[C:6](=[O:2])[N:15]([H:29])[C:21]([H:38])([H:39])[C:23]([H:42])([H:43])[C:17]([H:30])([H:31])[O:4][H:25])[H:27])[C:20]([C:24]([C:22]([N:16]3[C:7](=[O:3])[C:18]([C:19]2([H:34])[H:35])([H:32])[H:33])([H:40])[H:41])([H:44])[H:45])([H:36])[H:37] | [
0.5312029719352722,
2.7394909858703613,
1.0502840280532837,
-1.3686219453811646,
3.0560600757598877,
-1.7999149560928345,
2.191072940826416,
-4.959220886230469,
3.745215892791748,
0.49327999353408813,
8.368033409118652,
-0.5135020017623901,
-0.15810100734233856,
2.3660049438476562,
0.087... | [
-706375.5625
] | [
-19.090791702270508,
-7.7264018058776855,
-26.568653106689453,
0.7393333315849304,
-19.52094841003418,
8.578131675720215,
8.960943222045898,
-5.108839511871338,
14.032011032104492,
-13.413484573364258,
-2.58184552192688,
-6.4158549308776855,
55.17566680908203,
-38.163856506347656,
71.947... |
[H:53][C@@:25]1([C@:24]([C@@:22]([O:6][C@@:20]([C@:23]1([H:51])[O:7][H:30])([H:47])[O:5][H:29])([H:50])[C:19]([H:45])([H:46])[O:4][H:28])([H:52])[O:8][H:31])[O:9][C:16]([H:36])([H:37])[H:38].[H:56][C@@:27]([C:12](=[O:3])[N:14]([H:34])[C:18]([H:42])([H:43])[H:44])([C:26]([H:54])([H:55])[C:21]([H:48])([H:49])[C:11](=[O:2... | [
2.9927120208740234,
5.174053192138672,
1.105591058731079,
1.506890058517456,
-0.3231329917907715,
3.713386058807373,
-0.929373025894165,
4.273106098175049,
4.084657192230225,
-1.017775058746338,
-0.6567490100860596,
-4.8937788009643555,
1.775068998336792,
-1.587965965270996,
-1.148655056... | [
-897596.1875
] | [
4.911077976226807,
1.6512877941131592,
-6.513699531555176,
-4.428357124328613,
15.787529945373535,
16.099172592163086,
1.4039053916931152,
-11.558309555053711,
-4.946760177612305,
-3.420475959777832,
-1.3964276313781738,
1.6447728872299194,
-4.122618198394775,
-11.50887680053711,
-9.2445... |
[H:51][C@@:24]1([C@:23]([C@@:21]([O:5][C@@:20]([C@:22]1([H:49])[O:6][H:29])([H:47])[N:14]([H:34])[C:10](=[O:1])[C:16]([H:36])([H:37])[H:38])([H:48])[C:19]([H:45])([H:46])[O:4][H:28])([H:50])[O:7][H:30])[O:8][H:31].[H:55][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:18]([H:42])([H:43])[H:44])([C@@:27]([H:56])([C:25]([H:52])([... | [
4.0915961265563965,
2.8146250247955322,
3.6486940383911133,
-1.1463710069656372,
0.6315979957580566,
-2.769144058227539,
-5.908719062805176,
-1.2881460189819336,
-2.927454948425293,
2.943948984146118,
-2.8599729537963867,
1.02320396900177,
3.3637630939483643,
-0.25743699073791504,
1.6619... | [
-897613.75
] | [
4.769018650054932,
-0.5001152753829956,
-1.2927963733673096,
10.77186393737793,
3.272677421569824,
-8.034950256347656,
7.749699592590332,
3.5887913703918457,
4.700403690338135,
-4.177949905395508,
2.2705330848693848,
-0.7212471961975098,
-18.727760314941406,
-1.6369144916534424,
-10.1273... |
[H:51][C@@:24]1([C@@:23]([C@:22]([C@@:21]([O:6][C@:20]1([H:47])[O:5][H:29])([H:48])[C:19]([H:45])([H:46])[O:4][H:28])([H:49])[O:7][H:30])([H:50])[O:8][H:31])[N:14]([H:34])[C:10](=[O:1])[C:16]([H:36])([H:37])[H:38].[H:55][C@@:26]([C:12](=[O:3])[N:13]([H:33])[C:18]([H:42])([H:43])[H:44])([C@@:27]([H:56])([C:25]([H:52])([... | [
0.014833999797701836,
-0.9427729845046997,
1.5831489562988281,
-1.788169026374817,
-2.340193033218384,
-3.980886936187744,
3.4237260818481445,
-4.098290920257568,
-3.4105920791625977,
-3.548877000808716,
5.77677583694458,
4.646914005279541,
0.5106229782104492,
4.1615891456604,
3.77590394... | [
-897600.875
] | [
3.0888195037841797,
-17.27237319946289,
6.839416027069092,
-7.659164905548096,
3.7461700439453125,
-2.6387779712677,
-6.619825839996338,
7.281076431274414,
3.7653684616088867,
2.1271862983703613,
-4.138871192932129,
0.5743287205696106,
5.61583137512207,
-6.621756076812744,
-6.75214910507... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.