smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
-1.6925090551376343,
-4.536099910736084,
-1.0610480308532715,
-1.4463180303573608,
-5.618052959442139,
-1.0471910238265991,
-2.603174924850464,
-4.259119033813477,
-1.5048940181732178,
-1.0001829862594604,
-4.194037914276123,
-1.92616605758667,
-1.4575079679489136,
-4.021305084228516,
0.... | [
-1002685.3125
] | [
4.227932453155518,
-154.37815856933594,
-337.64862060546875,
-20.464174270629883,
5.461957931518555,
-6.966292858123779,
-42.33024978637695,
-11.461125373840332,
-8.963141441345215,
-10.533397674560547,
-4.242157459259033,
32.21513366699219,
33.554622650146484,
222.14926147460938,
374.13... |
[H+:48].[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C-:22]([H:23])[H:24])[O:11][C:12]([H:13])([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51])[H:52])[H:50].[H:41][C@@:36]1([C:35]([C:34]([C:33]([C:28](=[N+:27]1[C-:25]=[O:26])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45... | [
6.14554500579834,
2.3866190910339355,
0.725051999092102,
7.210904121398926,
2.368216037750244,
1.1449700593948364,
5.732268810272217,
1.1772010326385498,
0.7667040228843689,
4.4225640296936035,
0.7677270174026489,
0.21778100728988647,
3.601663112640381,
1.5234229564666748,
-0.61372500658... | [
-1002590.875
] | [
72.80826568603516,
125.82330322265625,
-97.12828063964844,
-38.320613861083984,
13.733040809631348,
-6.072856426239014,
-123.91568756103516,
-176.26611328125,
1.7317754030227661,
20.057584762573242,
9.458148956298828,
-15.651841163635254,
9.871377944946289,
151.32611083984375,
35.6540031... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.1546859741210938,
-3.5802690982818604,
1.5382590293884277,
-2.109589099884033,
-3.091815948486328,
1.361590027809143,
-1.3004339933395386,
-4.40828800201416,
2.2286829948425293,
-0.4848479926586151,
-2.861138105392456,
2.004992961883545,
-0.5685920119285583,
-4.08268404006958,
0.22282... | [
-1003200.625
] | [
-1.840712070465088,
-4.594606876373291,
-3.5542056560516357,
-2.2786145210266113,
2.032672643661499,
2.158259391784668,
0.6119642853736877,
-1.9724994897842407,
2.3511130809783936,
1.0765784978866577,
2.016188621520996,
2.5429327487945557,
2.8655247688293457,
1.6439368724822998,
1.241999... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C:22]([H:23])([H:24])[C:25](=[O:26])[N:27]3[C@@:36]([C:35]([C:34]([C:33]([C@@:28]3([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C:37]([H:38])([H:39])[H:40])[O:11][C:12]([H:13])([H:14])[H:15]... | [
-6.5248517990112305,
-2.824018955230713,
0.41352298855781555,
-7.45920991897583,
-3.2146310806274414,
0.8131170272827148,
-6.425175189971924,
-1.5073959827423096,
0.9014919996261597,
-5.336684226989746,
-0.7650550007820129,
0.5779269933700562,
-5.303400993347168,
0.5278689861297607,
1.10... | [
-1003106.75
] | [
-0.43431052565574646,
-4.950663089752197,
-1.8910940885543823,
1.8641533851623535,
-0.37959790229797363,
-1.2824333906173706,
1.6635314226150513,
6.463516712188721,
1.7915905714035034,
3.0318870544433594,
6.639894485473633,
0.8193240761756897,
-3.0199267864227295,
-4.773404121398926,
-1.... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
-0.18980099260807037,
-4.3695549964904785,
0.7153679728507996,
-0.029184000566601753,
-5.437527179718018,
0.5929970145225525,
-0.39877599477767944,
-4.166996955871582,
1.7625919580459595,
0.7175570130348206,
-3.8410511016845703,
0.43911001086235046,
-1.3523399829864502,
-3.911720037460327,... | [
-1003199.375
] | [
-2.489542245864868,
-0.5067464113235474,
-3.8613808155059814,
0.8538421392440796,
-2.08984112739563,
0.6447332501411438,
0.9104307293891907,
0.14299578964710236,
3.025799036026001,
2.3134217262268066,
-0.2204405665397644,
0.9552701711654663,
3.6743483543395996,
-3.6536948680877686,
3.172... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-5.928473949432373,
-2.625117063522339,
1.292065978050232,
-4.753411769866943,
-2.681565046310425,
0.5249130129814148,
-4.077908039093018,
-1.5185719728469849,
0.2939540147781372,
-4.452816009521484,
-0.26925399899482727,
0.7549980282783508,
-3.6966021060943604,
0.8613049983978271,
0.473... | [
-1003118.625
] | [
-3.382324457168579,
0.6091005206108093,
2.2975993156433105,
7.135573863983154,
1.2776877880096436,
-4.408198356628418,
0.4266287684440613,
-2.028416872024536,
-0.34133976697921753,
-0.5233194231987,
-9.906982421875,
-1.5112707614898682,
4.345739841461182,
5.603465557098389,
-1.6526396274... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
-6.390858173370361,
-0.6551349759101868,
0.34689000248908997,
-5.396028995513916,
-0.1394689977169037,
0.7649940252304077,
-4.165318965911865,
0.46769100427627563,
1.2631349563598633,
-3.152156114578247,
0.43270498514175415,
0.20539699494838715,
-3.3164000511169434,
0.9699959754943848,
-... | [
-1003151.375
] | [
7.932246208190918,
4.360509395599365,
5.422083854675293,
-7.592285633087158,
-5.907716751098633,
-3.3346283435821533,
3.7644102573394775,
8.676133155822754,
1.8981804847717285,
2.08579158782959,
-3.602229118347168,
14.178450584411621,
11.577606201171875,
-1.714429259300232,
-7.2815542221... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
1.0879700183868408,
3.776416063308716,
0.34965598583221436,
1.8828870058059692,
3.2416560649871826,
-0.39162999391555786,
1.6608970165252686,
4.796954154968262,
0.5552070140838623,
0.18860100209712982,
3.974792957305908,
-0.3187290132045746,
0.7223460078239441,
2.742784023284912,
1.33644... | [
-1002659.875
] | [
47.44660949707031,
3.6363558769226074,
-120.31304931640625,
-36.58999252319336,
28.541301727294922,
27.599376678466797,
-37.54901885986328,
-54.780601501464844,
12.77127456665039,
25.8350830078125,
2.5518999099731445,
17.280149459838867,
17.107755661010742,
118.49526977539062,
164.286560... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C@:23]([H:28])([C:24]([H:25])([H:26])[H:27])[C:29]([H:37])([H:38])[N:30]3[C:31](=[N:32][C:33](=[N:34]3)[... | [
-4.000978946685791,
-3.3377931118011475,
0.5158500075340271,
-3.5154669284820557,
-1.927925944328308,
0.386898010969162,
-3.4312310218811035,
-1.1136610507965088,
1.5106409788131714,
-2.944140911102295,
0.17936299741268158,
1.4218839406967163,
-2.564178943634033,
0.659974992275238,
0.186... | [
-1003144.375
] | [
0.004976890981197357,
1.0612754821777344,
-0.3786611258983612,
0.4025542140007019,
2.340794086456299,
0.5232482552528381,
1.2153515815734863,
1.6620835065841675,
-1.611331582069397,
-0.5221810340881348,
2.409921646118164,
3.7105276584625244,
2.038112163543701,
12.178444862365723,
-0.2815... |
[H+:49].[H:52][C:1]#[C:2][C@:3]([C-:48]([H:50])[H:51])([C:44]([H:45])([H:46])[H:47])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])/[S+:10]=[C:11]\1/[N:12]=[C:13]2[C-:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35... | [
-3.1607799530029297,
-0.48382601141929626,
2.9433510303497314,
-3.204073905944824,
-0.9765689969062805,
1.7705860137939453,
-3.318932056427002,
-1.418084979057312,
0.39572998881340027,
-2.9158639907836914,
-0.5467749834060669,
-0.5547059774398804,
-3.461750030517578,
0.5429739952087402,
... | [
-1002700.375
] | [
-12.397141456604004,
-132.10092163085938,
-284.8119812011719,
3.7537734508514404,
78.5587158203125,
150.16639709472656,
-94.60386657714844,
-169.74234008789062,
48.53202438354492,
-172.73207092285156,
-40.08488082885742,
55.81307601928711,
-221.57803344726562,
100.91862487792969,
158.093... |
[H+:19].[H+:37].[H:38][C-:36]([H:39])[C:35]1([C:40]([C:41]([N:30]([C:31]([C:33]1([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C-:18]([H:20])[H:21])[C:22]([H:23])([H... | [
-1.530817985534668,
-4.558442115783691,
-0.9113950133323669,
-2.502993106842041,
-4.4491868019104,
-1.1176340579986572,
-0.9291840195655823,
-4.106122970581055,
-1.9216370582580566,
-1.3014580011367798,
-5.647395133972168,
-0.9030479788780212,
-1.0644420385360718,
-3.955854892730713,
0.0... | [
-1002631.1875
] | [
14.703309059143066,
-165.1560821533203,
-314.35906982421875,
-88.86630249023438,
8.439343452453613,
-15.72314739227295,
-37.5218505859375,
-31.868085861206055,
49.23066711425781,
-3.4457967281341553,
11.966602325439453,
-5.256375789642334,
74.77482604980469,
229.00709533691406,
344.57247... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-4.393126964569092,
-1.2487939596176147,
2.2868049144744873,
-3.7734129428863525,
-1.3855940103530884,
0.8975710272789001,
-2.4303200244903564,
-1.498088002204895,
0.7304649949073792,
-1.6256639957427979,
-1.7349979877471924,
1.7697809934616089,
-0.3058289885520935,
-2.068450927734375,
1... | [
-1002609
] | [
-69.49623107910156,
95.91392517089844,
-127.15380859375,
-53.19239044189453,
23.922286987304688,
39.96150207519531,
-114.82168579101562,
-17.01215934753418,
-32.274757385253906,
40.77394485473633,
-7.275919437408447,
-49.083744049072266,
-37.87549591064453,
20.380382537841797,
497.255554... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
1.9323400259017944,
3.902743101119995,
0.19905999302864075,
2.791109085083008,
2.678680896759033,
0.1290619969367981,
2.1694679260253906,
1.5170869827270508,
-0.025821000337600708,
2.88257098197937,
0.3967820107936859,
-0.1019660010933876,
4.272607803344727,
0.37905600666999817,
-0.01050... | [
-1003148.6875
] | [
0.607051432132721,
0.03242509067058563,
0.7010502815246582,
5.6367387771606445,
0.7186881899833679,
-0.0524168461561203,
-2.0949130058288574,
-5.027126789093018,
-4.840010166168213,
11.119117736816406,
7.254620552062988,
0.7092727422714233,
1.3897608518600464,
-3.1435511112213135,
0.2900... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-3.9551548957824707,
-2.941025972366333,
0.7726259827613831,
-4.728824138641357,
-1.6974780559539795,
0.4656839966773987,
-4.022087097167969,
-0.5767430067062378,
0.38857799768447876,
-4.630288124084473,
0.5640329718589783,
0.09984900057315826,
-6.011378765106201,
0.6351829767227173,
-0.... | [
-1003150.4375
] | [
-1.5274608135223389,
-0.6300457119941711,
-0.6594955325126648,
-9.237349510192871,
-2.502415657043457,
-0.07674633711576462,
3.2604243755340576,
5.25793981552124,
-0.15365275740623474,
-8.683431625366211,
-11.048307418823242,
0.6413892507553101,
0.9827088713645935,
-1.2603249549865723,
0... |
[H+:48].[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[C:14]2[C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-6.201697826385498,
-0.9325690269470215,
0.7910720109939575,
-4.951280117034912,
-0.1634189933538437,
0.14434300363063812,
-3.7622311115264893,
-0.6559439897537231,
0.15893499553203583,
-2.811398983001709,
-0.1479710042476654,
-0.3215169906616211,
-2.901784896850586,
0.9953569769859314,
... | [
-1002670.625
] | [
-49.5670280456543,
81.32715606689453,
-59.65666961669922,
-117.3936767578125,
-104.54996490478516,
89.92515563964844,
-174.2976531982422,
-160.64915466308594,
122.62039184570312,
-68.69975280761719,
189.0286407470703,
-106.43568420410156,
-95.96057891845703,
193.06883239746094,
-22.96068... |
[H+:38].[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S+:21]=[C:22]([H:23])[H:24])[O:11][C:12]([H:13])([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51])[H:52])[H:50].[H:48][C:28]1=[N+:27]([C@@:36]([C:35]([C:34]([C:33]1([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C-:37]([H:39])[H:4... | [
7.017967224121094,
-1.5696879625320435,
-0.515762984752655,
6.628070831298828,
-2.392030954360962,
-1.1462730169296265,
6.42854118347168,
-0.2641890048980713,
-0.774163007736206,
5.045162200927734,
-0.3148699998855591,
-0.329120010137558,
4.3228840827941895,
-1.4977760314941406,
0.157218... | [
-1002545.5
] | [
36.52592086791992,
61.913726806640625,
-214.13539123535156,
-15.78367805480957,
11.628816604614258,
12.286507606506348,
-92.496826171875,
-40.58624267578125,
43.296897888183594,
-35.05772399902344,
-27.82921600341797,
-10.977688789367676,
-146.35794067382812,
402.0001525878906,
-113.9417... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
4.914568901062012,
1.790464997291565,
0.08515799790620804,
4.421294212341309,
0.9876930117607117,
1.2830959558486938,
4.364203929901123,
-0.5167869925498962,
1.018718957901001,
4.005502223968506,
-1.0198639631271362,
1.9186110496520996,
5.3687310218811035,
-0.8844990134239197,
0.79939401... | [
-1003198.375
] | [
-2.5464296340942383,
-0.75077885389328,
5.250089645385742,
3.424098491668701,
-2.626535415649414,
-2.4824867248535156,
-2.1520814895629883,
3.3210043907165527,
0.504130482673645,
1.442589282989502,
-2.0069665908813477,
0.04751821979880333,
0.5837891697883606,
-1.3466218709945679,
1.16416... |
[H+:28].[H+:42].[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])/[S+:21]=[C:22]\2/[N-:23][N:24]=[C:25]([N:26]2[N-:27][H:29])[C@:30]3([C:31]([C-:32]([C:33]([C:34]([C:35]3([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])[H:43])([H:44])[H:45])[H:46])[H:14])[O:9][C:10]([H:11])([H:12... | [
-6.068693161010742,
-3.2339439392089844,
-0.23921799659729004,
-4.576938152313232,
-3.2485098838806152,
-0.09256599843502045,
-3.871424913406372,
-1.984684944152832,
0.032152000814676285,
-2.651901960372925,
-2.291745901107788,
0.4275369942188263,
-1.8196979761123657,
-1.378864049911499,
... | [
-1002623.4375
] | [
30.313772201538086,
11.679455757141113,
-111.68036651611328,
-56.58293151855469,
17.346651077270508,
1.2687371969223022,
-186.68588256835938,
-70.08831024169922,
-57.529510498046875,
-90.76884460449219,
10.705140113830566,
-28.41388511657715,
197.38583374023438,
241.20721435546875,
90.02... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.9105249643325806,
-2.7083990573883057,
-1.2958619594573975,
-1.875851035118103,
-3.4002199172973633,
-2.134519100189209,
-2.9490559101104736,
-2.4305830001831055,
-1.1262630224227905,
-1.3537529706954956,
-1.8129910230636597,
-1.562973976135254,
-1.328382968902588,
-3.3531229496002197,
... | [
-1003204.125
] | [
6.313038349151611,
-2.6106643676757812,
3.2358956336975098,
-0.7355635762214661,
-0.8545228242874146,
-2.626192808151245,
-3.7167556285858154,
1.7619616985321045,
0.2881758511066437,
0.06026342511177063,
3.607663631439209,
-3.231595993041992,
-5.817924976348877,
-0.6649017333984375,
1.81... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
5.4760541915893555,
-0.6745520234107971,
-3.4099879264831543,
4.367558002471924,
-0.22436100244522095,
-2.469269037246704,
4.002283096313477,
0.7612619996070862,
-2.7673981189727783,
3.5312860012054443,
-0.9241639971733093,
-2.522500991821289,
4.866395950317383,
-0.1620829999446869,
-1.0... | [
-1003136.125
] | [
-4.770055294036865,
1.7050079107284546,
2.173631191253662,
5.975177764892578,
-0.8437211513519287,
1.8240572214126587,
-1.8174153566360474,
-0.2801419198513031,
1.316087007522583,
-1.867849588394165,
1.5870875120162964,
0.31068748235702515,
2.0390796661376953,
-1.1825872659683228,
-12.96... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-5.446148872375488,
-0.9736390113830566,
-0.14450399577617645,
-5.73228120803833,
-1.4928209781646729,
0.7670239806175232,
-6.191042900085449,
-1.181615948677063,
-0.9095739722251892,
-4.489211082458496,
-1.369156002998352,
-0.47495099902153015,
-5.344042778015137,
0.528240978717804,
0.1... | [
-1003196.5
] | [
-2.7603068351745605,
4.755897521972656,
-0.1901962012052536,
-0.24744290113449097,
-3.048374652862549,
2.0256917476654053,
-1.969008445739746,
-1.2600202560424805,
-1.8279407024383545,
0.7355208992958069,
-2.398768901824951,
-1.2653623819351196,
1.856650710105896,
-1.5553667545318604,
-1... |
[H+:49].[H:50]/[C:27](=[C:28](\[N:30]1[C:41]([C:40]([C:35]([C:33]([C:31]1([H:32])[H:48])([H:34])[H:47])([H:46])[C:36]([H:37])([H:38])[H:39])([H:44])[H:45])([H:42])[H:43])/[O-:29])/[S+:26]=[C:8]\2/[C-:9]3[C:10](=[N:11][C:6](=[N:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17]... | [
2.0213699340820312,
4.5453410148620605,
-0.8800359964370728,
3.15151309967041,
4.312543869018555,
-1.247087001800537,
1.4730839729309082,
4.331777095794678,
-1.8029899597167969,
1.928468942642212,
5.585421085357666,
-0.8462989926338196,
1.6194499731063843,
3.629862070083618,
0.1692699939... | [
-1002745.125
] | [
74.6999282836914,
-55.73265838623047,
-121.2157211303711,
-51.92631530761719,
14.215579986572266,
22.6975154876709,
-3.915623664855957,
-4.701183795928955,
-5.712780475616455,
-4.029806613922119,
34.72650909423828,
30.103269577026367,
-62.12721633911133,
214.26992797851562,
147.970153808... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
6.473897933959961,
1.9600199460983276,
-1.125980019569397,
5.6831488609313965,
1.0094469785690308,
-0.23571500182151794,
4.185880184173584,
1.0947749614715576,
-0.5173799991607666,
3.994616985321045,
0.8419679999351501,
-1.5622570514678955,
3.8387489318847656,
2.116168975830078,
-0.34759... | [
-1003198
] | [
-0.12020667642354965,
-4.087713718414307,
4.263815402984619,
-3.192721128463745,
4.877311706542969,
-5.474537372589111,
4.70952033996582,
-5.460916996002197,
6.576238632202148,
-0.7396831512451172,
1.0864979028701782,
-1.5437017679214478,
-0.8223692774772644,
1.2549105882644653,
-1.22955... |
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
0.6747400164604187,
3.940556049346924,
0.5945410132408142,
1.5165669918060303,
4.614194869995117,
0.7364429831504822,
0.23998799920082092,
4.121322154998779,
-0.3841310143470764,
-0.07849299907684326,
4.156346797943115,
1.3470070362091064,
1.1355669498443604,
2.495681047439575,
0.7064200... | [
-1003205.5625
] | [
4.046474456787109,
-3.128532648086548,
0.5709894299507141,
1.18172287940979,
1.8930518627166748,
0.2142256796360016,
-1.3777354955673218,
2.3184425830841064,
-1.2755746841430664,
-1.9144879579544067,
2.2350094318389893,
0.7825683355331421,
-1.5165903568267822,
7.399272918701172,
-0.65310... |
[H+:29].[H:42][C-:36]\1[C:37](=[C:38]([O:39]/[C:35]1=[C:33](\[N:32]2[C:31]([C-:28]([N+:27](=[C:25]=[O:26])[C:45]([C:43]2([H:44])[H:48])([H:46])[H:47])[H:30])([H:49])[H:50])/[O-:34])[H:40])[H:41].[H:20][C-:11]([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19].[H:23][C:22](=[S+:21][C:7]1=[N+:6]([C-:10]=[N+:9]=[N:... | [
-4.818943023681641,
-1.092829942703247,
-0.8738489747047424,
-5.2092671394348145,
-0.1724810004234314,
-1.2319819927215576,
-3.838247060775757,
-1.1199049949645996,
-1.6257070302963257,
-5.503178119659424,
-1.9463330507278442,
-1.164836049079895,
-4.424643039703369,
-1.26363205909729,
0.... | [
-1002556.1875
] | [
2.8223133087158203,
-39.69938659667969,
-269.9130859375,
-19.44774055480957,
20.5827693939209,
11.604166984558105,
-55.76988983154297,
-13.065618515014648,
37.080814361572266,
14.426862716674805,
24.34318733215332,
-1.77132248878479,
-48.75023651123047,
244.38963317871094,
202.7145080566... |
[H:41][C:37]1=[C:38]([O:39][C:35](=[C:36]1[H:42])[C:33](=[O:34])[N:32]2[C:43]([C:45]([N:27]([C:28]([C:31]2([H:49])[H:50])([H:29])[H:30])[C:25](=[O:26])[C:22]([H:23])([H:24])[S:21][C:7]3=[N:8][N:9]=[C:10]([N:6]3[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18... | [
-5.590573787689209,
-0.8534910082817078,
-0.9473559856414795,
-6.475097179412842,
-1.2827409505844116,
-0.48535001277923584,
-5.85497522354126,
0.10561899840831757,
-1.387529969215393,
-5.253398895263672,
-1.5169780254364014,
-1.7409939765930176,
-4.493157863616943,
-0.6850299835205078,
... | [
-1003137.625
] | [
3.4242360591888428,
0.4492720067501068,
4.2430739402771,
-3.012460947036743,
-1.0051695108413696,
0.15672877430915833,
-1.02150297164917,
1.5953075885772705,
-1.048144817352295,
0.18228085339069366,
-1.0362285375595093,
-1.3086234331130981,
-12.770895004272461,
-3.445984125137329,
1.4136... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
1.5624810457229614,
3.2732810974121094,
-0.2635979950428009,
2.1130740642547607,
4.239707946777344,
-0.520363986492157,
2.2870469093322754,
2.6143670082092285,
-0.8624359965324402,
1.55479097366333,
3.0497920513153076,
0.6959909796714783,
0.11271700263023376,
3.08079195022583,
-1.0601559... | [
-1002674.75
] | [
37.57505416870117,
-6.994180202484131,
-198.652099609375,
-37.57528305053711,
-15.595277786254883,
16.10531234741211,
-18.813947677612305,
3.6571550369262695,
32.65652084350586,
-6.279476165771484,
-22.776735305786133,
102.1803970336914,
11.04072093963623,
83.43522644042969,
165.29136657... |
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
-2.2594640254974365,
-4.393946170806885,
-1.3130450248718262,
-3.269026041030884,
-4.197954177856445,
-0.9634379744529724,
-2.120681047439575,
-3.8756039142608643,
-2.2576310634613037,
-2.1432979106903076,
-5.461659908294678,
-1.479506015777588,
-1.242056965827942,
-3.9116690158843994,
-... | [
-1003204.75
] | [
3.071852684020996,
-1.1730165481567383,
3.874937057495117,
-2.6010854244232178,
-0.5123257040977478,
-1.272039771080017,
-1.1794484853744507,
0.5435945987701416,
-2.9494285583496094,
-0.28933677077293396,
-2.1363110542297363,
-1.0511828660964966,
-3.928110361099243,
-4.441479682922363,
-... |
[H+:8].[H+:25].[H+:38].[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])/[C:7](=[S+:10]\[C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C-:17]([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C-:32]([N:34]2[C-:35]([H:3... | [
-1.6605290174484253,
-2.1223859786987305,
-1.0395489931106567,
-2.370518922805786,
-1.4035919904708862,
-0.6376050114631653,
-3.371328115463257,
-0.42767998576164246,
-0.06870099902153015,
-2.953205108642578,
0.8130530118942261,
0.03689900040626526,
-2.387732982635498,
1.324146032333374,
... | [
-1002605.8125
] | [
256.6253662109375,
-258.4280700683594,
-162.97882080078125,
-266.4871826171875,
272.479736328125,
147.8415985107422,
-94.74716186523438,
-224.32090759277344,
4.546224594116211,
-20.185758590698242,
25.846847534179688,
55.279666900634766,
-33.3845100402832,
360.6024475097656,
869.84576416... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-2.5572509765625,
-4.71095085144043,
0.24264100193977356,
-3.0866260528564453,
-4.413050174713135,
1.1441529989242554,
-3.2928810119628906,
-5.014646053314209,
-0.49770399928092957,
-1.929366946220398,
-5.569643974304199,
0.475722998380661,
-1.7159470319747925,
-3.5567750930786133,
-0.29... | [
-1003203
] | [
2.1489272117614746,
6.133749485015869,
-1.8366968631744385,
-2.095026731491089,
-0.4458402395248413,
3.1443135738372803,
-2.398017168045044,
-1.948716640472412,
-1.3308825492858887,
1.1469758749008179,
-3.3894026279449463,
0.9726080298423767,
1.5188636779785156,
-3.505145788192749,
1.277... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
-4.966643810272217,
-3.1947100162506104,
0.12859900295734406,
-5.461325168609619,
-2.4827940464019775,
0.785260021686554,
-4.223049163818359,
-3.7405710220336914,
0.7030220031738281,
-5.708087921142578,
-3.894711971282959,
-0.24723400175571442,
-4.292297840118408,
-2.467966079711914,
-1.... | [
-1003193.3125
] | [
1.0819218158721924,
0.7210301756858826,
-3.615959644317627,
-1.747421145439148,
0.8313672542572021,
2.1659293174743652,
0.4076141119003296,
-1.6117726564407349,
1.6465872526168823,
-1.932228922843933,
-1.633258581161499,
0.7292835116386414,
-2.9962971210479736,
-2.4027721881866455,
2.333... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-7.624619007110596,
-0.22143800556659698,
0.4855499863624573,
-6.279365062713623,
0.35131001472473145,
0.16713100671768188,
-5.256772994995117,
-0.49038198590278625,
0.1694760024547577,
-4.038564205169678,
-0.03579600155353546,
-0.10816299915313721,
-3.7728660106658936,
1.2969260215759277,... | [
-1003155.0625
] | [
-0.5418822765350342,
0.5826507806777954,
-0.027679434046149254,
-0.4477790594100952,
4.57813835144043,
-0.7905572652816772,
3.144930124282837,
-6.732510566711426,
0.7769784331321716,
-3.2299773693084717,
10.957528114318848,
-0.9264096617698669,
3.3250694274902344,
0.2550724744796753,
-0.... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-0.6451159715652466,
-4.050779819488525,
1.7492029666900635,
0.41434401273727417,
-4.273241996765137,
1.85698401927948,
-0.8115779757499695,
-3.0239899158477783,
2.0667030811309814,
-1.2035820484161377,
-4.708746910095215,
2.4109179973602295,
-1.0862929821014404,
-4.250791072845459,
0.30... | [
-1003202.5625
] | [
-5.18576717376709,
0.7915663719177246,
-4.340667247772217,
3.5415542125701904,
-0.4030344784259796,
0.9189022183418274,
0.46355998516082764,
2.1520018577575684,
3.209383249282837,
-0.7150809168815613,
-1.203870415687561,
2.3952672481536865,
4.873110294342041,
-2.6400253772735596,
-0.0856... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.3985650539398193,
-5.133697986602783,
0.40136900544166565,
-1.5274180173873901,
-5.576557159423828,
1.2836610078811646,
-2.222886085510254,
-4.876460075378418,
-0.24401600658893585,
-0.795898973941803,
-5.881066799163818,
-0.27062100172042847,
-0.6770110130310059,
-3.992669105529785,
... | [
-1002830.75
] | [
-2.757585287094116,
-99.33786010742188,
-177.5352325439453,
-21.87762451171875,
-30.101198196411133,
81.16353607177734,
-34.51233673095703,
-20.557443618774414,
8.15355396270752,
-25.43619155883789,
9.125656127929688,
23.522218704223633,
84.17942810058594,
232.41053771972656,
150.4396667... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
1.2365310192108154,
3.2799150943756104,
-0.5980610251426697,
2.041438102722168,
4.006371021270752,
-0.5146949887275696,
0.33057400584220886,
3.7910990715026855,
-0.911978006362915,
1.4975169897079468,
2.547657012939453,
-1.358922004699707,
1.0028769969940186,
2.588344097137451,
0.7460309... | [
-1003199.1875
] | [
0.1438910812139511,
-0.2598181366920471,
3.540105104446411,
1.4618932008743286,
1.5607634782791138,
-1.3377294540405273,
-1.1833817958831787,
1.4932724237442017,
-1.5384024381637573,
1.274437427520752,
-0.8540863990783691,
-2.5884552001953125,
0.7121851444244385,
2.10715651512146,
-2.566... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-5.261166095733643,
-3.7710490226745605,
-0.15208700299263,
-3.852134943008423,
-3.395390033721924,
-0.5931429862976074,
-2.837322950363159,
-3.6002919673919678,
0.5291280150413513,
-2.830965995788574,
-4.652594089508057,
0.820268988609314,
-3.135622024536133,
-3.0075879096984863,
1.3942... | [
-1003199.625
] | [
4.099632263183594,
1.8223732709884644,
-4.477504730224609,
-2.0147135257720947,
-2.2968499660491943,
6.258563041687012,
2.5618703365325928,
1.195579171180725,
-7.701143741607666,
-0.35205721855163574,
-0.3572606146335602,
1.5858838558197021,
-0.9810498952865601,
-1.582139015197754,
2.078... |
[H+:41].[H+:42].[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])/[C:26](=[C-:25]\[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[... | [
-0.7832149863243103,
-5.672644138336182,
0.22983400523662567,
0.222244992852211,
-5.801721096038818,
-0.45202600955963135,
-0.578361988067627,
-6.18842077255249,
1.0158209800720215,
-1.6229530572891235,
-6.077995777130127,
-0.4575760066509247,
-1.0206459760665894,
-4.385618209838867,
0.3... | [
-1002750.6875
] | [
33.113372802734375,
-110.29698944091797,
-253.8461151123047,
-48.34705352783203,
0.537876546382904,
29.148347854614258,
14.797706604003906,
-73.8226547241211,
117.95973205566406,
27.130361557006836,
-9.040495872497559,
28.4051513671875,
-40.99770736694336,
312.2904357910156,
159.73583984... |
[H:26][C-:25]([H:33])[C:24]([H:34])([H:35])[N:23]([C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]\1/[C:16]2=[C:9]([N:8]=[C:7]([N-:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:... | [
-0.5059199929237366,
-3.747281074523926,
-1.8569060564041138,
0.29886800050735474,
-4.71491003036499,
-0.9917899966239929,
0.9790149927139282,
-3.9231529235839844,
0.16834600269794464,
1.6109800338745117,
-3.3192570209503174,
-0.17457200586795807,
1.3719680309295654,
-4.94871187210083,
0... | [
-1002738.3125
] | [
-14.703864097595215,
9.72171688079834,
-81.9495620727539,
-106.26502227783203,
28.51456069946289,
42.8310661315918,
-172.59107971191406,
-221.28607177734375,
79.03827667236328,
121.32515716552734,
120.76514434814453,
-46.39164733886719,
4.98872184753418,
66.09513854980469,
4.251681804656... |
[H+:31].[H:32][C-:27]1[C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]\2/[C:16]3=[C:9]([N:8]=[C:7]([N-:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:... | [
1.1179449558258057,
3.6888980865478516,
-1.8026950359344482,
0.502593994140625,
4.697062015533447,
-1.0140750408172607,
-0.42543500661849976,
4.16182804107666,
-0.008555999957025051,
-1.2416709661483765,
3.3875279426574707,
-0.5160040259361267,
-1.1196839809417725,
4.688859939575195,
0.3... | [
-1002566.5625
] | [
-82.3130874633789,
12.93941593170166,
-136.2426300048828,
-113.08450317382812,
51.7301025390625,
-14.980915069580078,
-2.8380587100982666,
-210.06195068359375,
-39.5865478515625,
46.08417510986328,
36.81795120239258,
7.514771938323975,
-100.66692352294922,
118.52384185791016,
73.35967254... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
1.9666850566864014,
5.0434441566467285,
0.3881010115146637,
2.839709997177124,
5.320205211639404,
-0.19735799729824066,
1.2672239542007446,
5.878114223480225,
0.37716901302337646,
2.286226987838745,
4.872811794281006,
1.4131929874420166,
1.3190710544586182,
3.789046049118042,
-0.19101600... | [
-1003202.0625
] | [
-1.538807988166809,
-6.216963291168213,
-1.6268278360366821,
2.53238844871521,
1.982156753540039,
-0.991479218006134,
-1.4186676740646362,
3.4339005947113037,
0.3385649621486664,
1.2454204559326172,
0.8894321918487549,
3.3778231143951416,
-2.150785207748413,
3.787341594696045,
1.01966500... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
3.161015033721924,
0.9679049849510193,
-3.009481906890869,
3.065890073776245,
0.04525500163435936,
-2.2534830570220947,
2.9373409748077393,
-1.080814003944397,
-1.3384959697723389,
2.8070759773254395,
-0.5318729877471924,
0.015008999966084957,
2.577765941619873,
-1.2624200582504272,
1.11... | [
-1003155.8125
] | [
-0.6071984767913818,
-7.761138439178467,
6.04141092300415,
-0.014743313193321228,
7.1219024658203125,
-2.845838785171509,
0.3126974403858185,
-13.291430473327637,
5.361981391906738,
4.871120452880859,
9.532599449157715,
-8.968023300170898,
3.640871286392212,
5.879635334014893,
8.84776401... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
2.9937570095062256,
5.067572116851807,
0.4666360020637512,
3.1240909099578857,
3.853332996368408,
-0.4444989860057831,
1.8459759950637817,
3.0203819274902344,
-0.51698899269104,
1.9738819599151611,
2.242176055908203,
-1.274116039276123,
1.007457971572876,
3.647624969482422,
-0.8249599933... | [
-1003198
] | [
2.9193954467773438,
-4.010305404663086,
-2.985280752182007,
-4.981040000915527,
1.5561766624450684,
-0.8742774128913879,
5.003847122192383,
-0.1353757083415985,
2.895592451095581,
-1.4740076065063477,
-0.4978432357311249,
-1.2457903623580933,
-0.6946669816970825,
-0.38411945104599,
-1.96... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
1.5615290403366089,
3.9068009853363037,
-0.7663440108299255,
2.2650070190429688,
3.175187110900879,
-1.1541279554367065,
2.1074399948120117,
4.803150177001953,
-0.48367801308631897,
0.8480949997901917,
4.163932800292969,
-1.5460319519042969,
0.8487820029258728,
3.328542947769165,
0.45299... | [
-1003209.8125
] | [
-2.62378191947937,
-0.7495705485343933,
2.7243432998657227,
1.9354935884475708,
-0.5459021925926208,
-1.9800139665603638,
1.3040248155593872,
2.6161725521087646,
0.363359272480011,
-0.7561802864074707,
1.5802358388900757,
-2.9961843490600586,
5.060000419616699,
3.1027848720550537,
-0.173... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
3.197046995162964,
2.889672040939331,
-0.8499640226364136,
3.433074951171875,
3.4942328929901123,
-1.723112940788269,
2.1756200790405273,
2.5318410396575928,
-0.9528849720954895,
3.262887954711914,
3.5204179286956787,
0.03376400098204613,
4.164930820465088,
1.7158540487289429,
-0.7497799... | [
-1003198
] | [
4.260161876678467,
-2.156064510345459,
-0.355571985244751,
0.1505482792854309,
1.9777989387512207,
-2.3940646648406982,
-2.9257514476776123,
0.9436823129653931,
0.008542655035853386,
-0.7241014838218689,
2.892395496368408,
2.236119270324707,
-1.0604690313339233,
-0.28193962574005127,
0.5... |
[H+:36].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]([H:50])([H:51])[H:52])[H:49])[N:14]2[C:42]([C:40]([N:18]([C:17]([C:15]2([H:16])[H:48])([H:46])[H:47])[C:19](=[O:20])[C-:21]([H:38])[H:39])([H:41])[H:45])([H:43])[H:44])[C:10]([H:11])([H:12])[H:13])[H:9].[H:33][C:27]1=[C:26]([N:30]([C:29](=[N:28]1)[H:32])[H:31])[S:2... | [
5.0076518058776855,
3.3890469074249268,
-0.7015429735183716,
4.98576021194458,
1.9607570171356201,
-0.32117798924446106,
3.829318046569824,
1.3442120552062988,
-0.5929309725761414,
3.581171989440918,
-0.09957599639892578,
-0.1830420047044754,
4.609416961669922,
-0.8780480027198792,
0.356... | [
-1002694.6875
] | [
-59.191917419433594,
-21.016429901123047,
-132.95188903808594,
-78.58760833740234,
4.790848731994629,
13.100369453430176,
-121.30757141113281,
-82.94001770019531,
-33.854087829589844,
36.52147674560547,
53.67348098754883,
-20.443323135375977,
-10.773319244384766,
130.01451110839844,
54.0... |
[H:26][C-:25]([H:33])[C:27]([H:31])([H:32])[C:28]([H:29])([H:30])[N+:23](=[C:24]([H:34])[H:35])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]1[c:16]2[c:9]([n:8][c:7]([n:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O:15])[C:38]([H:... | [
0.7651209831237793,
4.90834903717041,
-2.16629695892334,
0.6138740181922913,
4.013497829437256,
-1.0407129526138306,
1.691079020500183,
4.305233955383301,
0.0056859999895095825,
1.615339994430542,
5.231424808502197,
0.30620598793029785,
2.5346550941467285,
3.7732760906219482,
-0.52768701... | [
-1002567.625
] | [
-38.7631721496582,
70.83616638183594,
-102.290771484375,
-47.4671745300293,
32.316837310791016,
40.84122085571289,
-43.840641021728516,
-235.02462768554688,
-29.384206771850586,
12.290087699890137,
111.09182739257812,
34.49082946777344,
3.704681634902954,
36.47236633300781,
35.7445526123... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
-0.36102598905563354,
-4.124478816986084,
-1.0580569505691528,
-0.6181309819221497,
-5.173080921173096,
-1.1812410354614258,
-0.11116799712181091,
-3.710829973220825,
-2.0325710773468018,
-1.2219380140304565,
-3.592036008834839,
-0.6609659790992737,
0.8273209929466248,
-3.9874870777130127,... | [
-1003198.8125
] | [
1.1403032541275024,
-0.38815954327583313,
2.996710777282715,
-0.9702743291854858,
-2.1962661743164062,
-1.600489616394043,
0.02778497338294983,
0.49443045258522034,
-3.1342873573303223,
-1.4835902452468872,
0.1205315962433815,
-0.284851998090744,
-1.7535518407821655,
-2.5864832401275635,
... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3)... | [
-1.8467860221862793,
-3.2057559490203857,
0.1942249983549118,
-0.614096999168396,
-2.4259889125823975,
-0.1407269984483719,
-0.6467980146408081,
-1.496762990951538,
-1.173915982246399,
0.4714899957180023,
-0.7467929720878601,
-1.4943230152130127,
1.6300230026245117,
-0.9390249848365784,
... | [
-1003145.25
] | [
0.7073564529418945,
-0.19290225207805634,
-1.5832643508911133,
2.700525999069214,
0.2723000943660736,
-1.7552522420883179,
1.62069833278656,
0.052874572575092316,
0.13925926387310028,
-0.8700558543205261,
2.525559186935425,
-3.3711955547332764,
13.724867820739746,
8.180118560791016,
-4.8... |
[H+:26].[H+:28].[H:29][C-:27]1[C+:25]([C:35]([C:33]([C:30]1([H:31])[H:32])([H:34])[H:38])([H:36])[H:37])[N:23]([H:24])[C+:21]([C:19]([H:20])([H:39])[S:18][C-:16]2[C+:15]3[C+:8]([N-:7][C-:6]([N-:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C+:10]([N:12]([C+:13]3[O-:14])[C:40]([H:41])([... | [
-1.3269250392913818,
-2.97450590133667,
-1.9843289852142334,
-1.7324800491333008,
-3.9291250705718994,
-2.2474710941314697,
-0.7177720069885254,
-2.5853939056396484,
-3.0136818885803223,
-2.065701961517334,
-2.254344940185547,
-1.846863031387329,
-0.3438490033149719,
-3.310920000076294,
... | [
-1002810.5625
] | [
5.904626369476318,
-17.513559341430664,
-173.50421142578125,
-26.728425979614258,
-9.461286544799805,
-19.016286849975586,
-41.92274475097656,
-23.020536422729492,
53.799034118652344,
-23.06525993347168,
25.14559555053711,
23.859724044799805,
-70.47636413574219,
185.31610107421875,
221.4... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
0.6501520276069641,
5.681747913360596,
-0.32048800587654114,
1.594074010848999,
6.077448844909668,
-0.689441978931427,
-0.08409599959850311,
5.739659786224365,
-1.120576024055481,
0.3124150037765503,
6.310747146606445,
0.49953600764274597,
0.8247259855270386,
4.242722988128662,
0.1538079... | [
-1003201.75
] | [
-1.9630141258239746,
-6.083183765411377,
2.1466064453125,
2.7985198497772217,
2.103315591812134,
-1.3386033773422241,
-1.6998649835586548,
1.4568700790405273,
-2.5193965435028076,
-0.5979965329170227,
2.779550313949585,
1.3202812671661377,
3.7403273582458496,
3.047567129135132,
-2.059481... |
[H+:45].[H:26][C-:25]([H:33])[C:27]([H:31])([H:32])[C:28]([H:29])([H:30])[N+:23](=[C:24]([H:34])[H:35])[C-:21]=[O:22].[H:36][C-:20]([H:37])[S:19][c:17]1[c:16]2[c:9]([n:8][c:7]([n:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N+:10](=[C:42]([H:43])[H:44])[C:11](=[O:12])[N... | [
-0.9963120222091675,
-5.970966815948486,
0.2661510109901428,
0.5800809860229492,
-5.7052202224731445,
0.45018699765205383,
0.8849409818649292,
-4.124687194824219,
0.656719982624054,
1.8163069486618042,
-4.139491081237793,
0.9909800291061401,
0.10029900074005127,
-4.005814075469971,
1.317... | [
-1002611.5
] | [
36.39455795288086,
36.37378692626953,
-102.11573028564453,
-42.37497329711914,
-8.253654479980469,
33.2834587097168,
-105.35659790039062,
-155.07151794433594,
-0.9214363098144531,
92.78992462158203,
26.3250732421875,
31.835494995117188,
-19.467031478881836,
28.772480010986328,
60.1863632... |
[H:41][C:37]1=[C:38]([O:39][C:35](=[C:36]1[H:42])[C:33](=[O:34])[N:32]2[C:43]([C:45]([N:27]([C:28]([C:31]2([H:49])[H:50])([H:29])[H:30])[C:25](=[O:26])[C:22]([H:23])([H:24])[S:21][C:7]3=[N:8][N:9]=[C:10]([N:6]3[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18... | [
2.0857698917388916,
-2.071113109588623,
0.5236340165138245,
1.7969679832458496,
-1.7659380435943604,
-0.4804239869117737,
2.999840021133423,
-2.6543080806732178,
0.44966399669647217,
1.3073639869689941,
-2.703253984451294,
0.9436010122299194,
2.2936859130859375,
-0.8481839895248413,
1.41... | [
-1003135.875
] | [
-0.559995710849762,
4.340420246124268,
2.5379605293273926,
-0.7634825706481934,
0.2394433617591858,
-0.6829380393028259,
2.1794750690460205,
-2.06123685836792,
-0.01442314125597477,
-1.371187448501587,
-2.757866382598877,
1.2296702861785889,
-6.399691104888916,
-12.913095474243164,
3.254... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C:22]([H:23])([H:24])[C:25](=[O:26])[N+:27]3=[C:28]([C:33]([C:34]([C:35]([C@:36]3([H:41])[C:37]([H:38])([H:39])[H:40])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])[H:48])[O:11][C:12]([H:13])([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51... | [
-6.20834493637085,
-2.579035997390747,
1.167428970336914,
-6.4889421463012695,
-2.6550381183624268,
0.05654500052332878,
-5.493411064147949,
-1.240198016166687,
1.2991969585418701,
-4.522721767425537,
-1.0052410364151,
0.5545499920845032,
-3.978403091430664,
-1.9281209707260132,
-0.57141... | [
-1002614.25
] | [
30.811275482177734,
74.17952728271484,
-105.31013488769531,
-4.673064708709717,
9.138675689697266,
33.459693908691406,
-133.2037811279297,
-104.5476303100586,
78.5538558959961,
77.35820770263672,
28.688840866088867,
-89.89555358886719,
-20.570491790771484,
204.4874267578125,
171.85739135... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.5710790157318115,
-4.954794883728027,
0.17331799864768982,
-0.8825730085372925,
-5.7630391120910645,
-0.0637189969420433,
-1.79762601852417,
-4.997529983520508,
1.2362159490585327,
-2.4929099082946777,
-5.118475914001465,
-0.3800109922885895,
-0.9583849906921387,
-3.607769012451172,
-... | [
-1003201.5625
] | [
0.802027702331543,
6.73453950881958,
-0.2588682770729065,
1.6169713735580444,
-3.4948339462280273,
-0.5368602871894836,
-0.8852841854095459,
-1.5094090700149536,
2.9564807415008545,
-2.340686321258545,
-1.72610604763031,
-1.0762618780136108,
2.0948667526245117,
-4.85123872756958,
-0.1961... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
-2.01580810546875,
-2.2255630493164062,
-2.530236005783081,
-1.6374759674072266,
-1.655784010887146,
-3.375088930130005,
-2.688961982727051,
-1.5890270471572876,
-1.9623130559921265,
-2.578042984008789,
-3.0755069255828857,
-2.9090280532836914,
-0.8662729859352112,
-2.7150158882141113,
-... | [
-1003209.0625
] | [
5.013617038726807,
-3.010568380355835,
0.932306706905365,
-1.1010799407958984,
1.9939852952957153,
-2.462721347808838,
-2.5342156887054443,
1.7666053771972656,
0.47209787368774414,
-1.6253455877304077,
-1.7422770261764526,
-0.8493016362190247,
-6.017382621765137,
-1.944659948348999,
-1.1... |
[H+:49].[H:48]/[C-:5]=[N+:6]\1/[C:10](=[N:9][N:8]=[C:7]1[S:21][C:22]([H:46])([H:47])[C:23](=[O:24])[N:25]([H:45])[N:26]([H:44])[C:27](=[O:28])[c:29]2[c:34]([c:33]([c:32]([c:31]([c:30]2[H:43])[H:42])[O:37][C:38]([H:39])([H:40])[H:41])[H:36])[H:35])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19].... | [
3.5298240184783936,
2.2980949878692627,
2.3217060565948486,
4.6241068840026855,
1.5382369756698608,
1.353803038597107,
5.634890079498291,
2.035684108734131,
1.4794440269470215,
4.53536319732666,
0.4610370099544525,
1.611111044883728,
4.161106109619141,
1.483402967453003,
-0.2864060103893... | [
-1002749.75
] | [
-76.98197174072266,
28.47987174987793,
-231.2516632080078,
-62.50845718383789,
4.399641513824463,
-12.654674530029297,
-26.82775115966797,
-21.925949096679688,
-5.618123531341553,
20.353107452392578,
15.1253023147583,
5.0389604568481445,
2.886016845703125,
144.38475036621094,
98.44554901... |
[H+:38].[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2/[C:17](=[S+:21]\[C:22]([H:23])([H:24])[C:25](=[O:26])[N:27]3[C@@:36]([C:35]([C:34]([C:33]([C@@:28]3([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C-:37]([H:39])[H:40])/[N-:18][N:19]=[N:20]2)[O:11][C:12]([H:13])([H:14])... | [
-0.7289940118789673,
-4.68618106842041,
0.2075120061635971,
0.27470698952674866,
-5.239593029022217,
-0.1810009926557541,
-0.3542869985103607,
-3.6884191036224365,
1.139680027961731,
0.3669840097427368,
-2.762274980545044,
0.8995130062103271,
0.4771910011768341,
-1.9976849555969238,
1.82... | [
-1002659.375
] | [
73.91130828857422,
53.03147888183594,
-118.08025360107422,
-56.68585205078125,
21.620397567749023,
22.06925392150879,
-175.7548828125,
-242.61004638671875,
34.08344650268555,
85.91580963134766,
2.395273208618164,
-230.71275329589844,
-28.603740692138672,
246.04795837402344,
369.484222412... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C:22]([H:23])([H:24])[C:25](=[O:26])[N:27]3[C@@:36]([C:35]([C:34]([C:33]([C@@:28]3([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C:37]([H:38])([H:39])[H:40])[O:11][C:12]([H:13])([H:14])[H:15]... | [
-4.263097763061523,
-4.166004180908203,
0.19106799364089966,
-4.18267822265625,
-4.041048049926758,
1.1889079809188843,
-4.6128082275390625,
-2.927198886871338,
-0.5941010117530823,
-4.046471118927002,
-1.8819580078125,
-0.4382370114326477,
-4.601469039916992,
-0.9310280084609985,
-1.252... | [
-1002524.8125
] | [
7.02858304977417,
6.586042881011963,
-144.1356658935547,
-6.329306602478027,
12.681038856506348,
74.65914916992188,
-119.59495544433594,
-258.1976623535156,
18.957401275634766,
-15.69821834564209,
104.43406677246094,
-58.78450393676758,
-14.287653923034668,
185.0025177001953,
11.81491851... |
[H+:34].[H+:44].[H:31][C-:27]([H:32])[C:28]([H:29])([H:30])[N:23]([C:24](=[C:25]([H:26])[H:33])[H:35])[C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]/1\[C:16]2=[C:9]([N:8]=[C:7]([N-:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O... | [
-4.607460021972656,
-2.8111329078674316,
1.0146969556808472,
-3.8099799156188965,
-1.6548700332641602,
0.23452700674533844,
-3.5234971046447754,
-1.859470009803772,
-1.2582319974899292,
-4.571286201477051,
-2.1737558841705322,
-1.7720370292663574,
-3.0428519248962402,
-3.0255589485168457,
... | [
-1002694.75
] | [
-33.329349517822266,
46.19947814941406,
-58.129234313964844,
-93.79358673095703,
-102.60230255126953,
-45.748992919921875,
-222.5608673095703,
-350.7115173339844,
100.09135437011719,
38.86088562011719,
17.747974395751953,
28.217575073242188,
-12.638983726501465,
78.24767303466797,
16.311... |
[H+:8].[H+:22].[H+:38].[H:52][C:1]#[C:2]/[C:3](=[N+:4](\[H:43])/[C:5](=[O:6])[C:7](=[S:10])[H:9])/[C:48]([H:49])([H:50])[H:51].[H:45][C-:44]([H:46])[H:47].[H:20][C-:19]([H:21])[C:18]([H:23])([H:24])[C:17]([H:25])([H:26])[C:16]([H:27])([H:28])[N:15]1[C:14]2=[C:29]([N:31]([C-:32]([N+:34](=[C:35]([H:36])[H:37])[C@@:13]23[... | [
5.67860221862793,
1.27524995803833,
1.4961639642715454,
4.650082111358643,
0.8771489858627319,
1.414193034172058,
3.282489061355591,
0.48163101077079773,
1.3825520277023315,
2.8961598873138428,
-0.24313299357891083,
0.07837899774312973,
2.848870038986206,
0.27417099475860596,
-1.21664500... | [
-1002686.9375
] | [
271.4819641113281,
101.8716049194336,
6.941892623901367,
-268.0402526855469,
-97.23619842529297,
-10.357638359069824,
-40.67204284667969,
-160.20448303222656,
-3.291455030441284,
0.41484880447387695,
-54.662681579589844,
-2.8741278648376465,
51.94994354248047,
213.75091552734375,
270.113... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-0.19363699853420258,
-5.399594783782959,
1.3947399854660034,
0.7019709944725037,
-4.1962409019470215,
1.120695948600769,
0.859145998954773,
-3.8876030445098877,
-0.36837899684906006,
1.1633620262145996,
-4.797276020050049,
-0.8897950053215027,
1.6417150497436523,
-3.1395208835601807,
-0... | [
-1003200.1875
] | [
3.2705726623535156,
4.466647624969482,
1.3758867979049683,
-0.48143860697746277,
-4.1005167961120605,
-3.8581316471099854,
-1.444895625114441,
3.1477773189544678,
2.6412301063537598,
0.9694383144378662,
-0.7437386512756348,
-1.0614876747131348,
0.7621734142303467,
-2.1053457260131836,
-1... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
-1.1786869764328003,
-1.2204669713974,
1.9626619815826416,
-0.5225920081138611,
-2.0673201084136963,
1.4304289817810059,
0.2628610134124756,
-3.109937906265259,
0.7774940133094788,
1.389193058013916,
-2.506160020828247,
0.06105000153183937,
2.2027599811553955,
-1.5729999542236328,
0.5794... | [
-1003151.5625
] | [
4.359698295593262,
-10.053135871887207,
-3.6894330978393555,
-7.057680606842041,
7.56313943862915,
2.4481334686279297,
6.6258392333984375,
-6.285984992980957,
2.22281551361084,
-5.339033603668213,
-13.396676063537598,
-3.0986180305480957,
13.917974472045898,
2.4816932678222656,
-6.362418... |
[H:41][C:25](=[S:24]=[C:22]1[C:21]2=[C:19]([N:18]([C:16](=[O:17])[N:15]([C:14]2=[N:13][C:12](=[N:23]1)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[C:47]([H:48])([H:49])[H:50])[C:43]([H:44])([H:45])[H:46])[O-:20])[H:42].[H:36][C:32]1([C:30]([C:29]([N+:28](=[C:26]=[O:27])[C:33]1(... | [
-1.739387035369873,
-2.6278839111328125,
1.3335579633712769,
-1.0744459629058838,
-3.561605930328369,
1.3617539405822754,
-1.0018980503082275,
-1.7074799537658691,
1.5353269577026367,
-2.601077079772949,
-2.7015159130096436,
1.8798340559005737,
-2.2001490592956543,
-2.623837947845459,
-0... | [
-1002839.6875
] | [
105.90499114990234,
0.9862876534461975,
-106.97392272949219,
-23.27557373046875,
25.32588768005371,
12.08265209197998,
-48.3567008972168,
-44.4585075378418,
-4.870074272155762,
-43.568843841552734,
-0.0223041083663702,
38.944366455078125,
-78.72396850585938,
145.84349060058594,
180.16712... |
[H+:40].[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S+:21]=[C:22]([H:23])[H:24])[O:11][C:12]([H:13])([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51])[H:52])[H:50].[H:38][C-:37]([H:39])[C@:36]1([C:35]([C:34]([C:33]([C@@:28]([N:27]1[C-:25]=[O:26])([H:48])[C:29]([H:30])([H:31])[H:32])([H:4... | [
-5.648877143859863,
-3.414119005203247,
0.004532000049948692,
-6.576243877410889,
-3.774095058441162,
-0.04201199859380722,
-5.619165897369385,
-1.9172879457473755,
-0.1329279989004135,
-4.569860935211182,
-1.3280919790267944,
-0.18577200174331665,
-3.3191978931427,
-2.0248799324035645,
... | [
-1002538.8125
] | [
37.43272399902344,
92.76315307617188,
-187.81166076660156,
-91.697021484375,
-14.96014404296875,
7.211705684661865,
-199.3607635498047,
-154.96878051757812,
35.469581604003906,
134.15379333496094,
98.71660614013672,
-43.53754806518555,
-47.110591888427734,
426.29986572265625,
-45.1493377... |
[H:26][C-:25]([H:33])[C:24]([H:34])([H:35])[N:23]([C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]\1/[C:16]2=[C:9]([N:8]=[C:7]([N-:18]1)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]2=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:... | [
-1.4498759508132935,
-6.4743499755859375,
-1.0323189496994019,
-0.9139040112495422,
-5.577247142791748,
0.02505500055849552,
-1.0840200185775757,
-4.003320217132568,
-0.35203999280929565,
-2.2357590198516846,
-3.928412914276123,
-0.588919997215271,
-0.6204779744148254,
-4.033651828765869,
... | [
-1002716.9375
] | [
-58.092166900634766,
70.44139099121094,
-47.170013427734375,
-218.8892364501953,
34.3250846862793,
10.346933364868164,
-115.06918334960938,
-127.9327392578125,
-26.98821258544922,
44.08652877807617,
1.1305700540542603,
3.21232271194458,
13.62228775024414,
35.1960563659668,
25.27050590515... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-1.6373059749603271,
-3.9322750568389893,
-1.0481129884719849,
-2.672560930252075,
-4.166942119598389,
-0.8116229772567749,
-1.5789250135421753,
-2.9078431129455566,
-1.3985919952392578,
-1.3149199485778809,
-4.589925765991211,
-1.8524940013885498,
-0.7517529726028442,
-4.122281074523926,
... | [
-1003199.25
] | [
0.9199813008308411,
-2.95230770111084,
3.2725908756256104,
-3.29520583152771,
-0.9646701812744141,
-0.44437575340270996,
-1.7636834383010864,
1.4251339435577393,
-1.700829029083252,
0.05610000714659691,
-1.469844102859497,
-3.1450202465057373,
-0.24283480644226074,
3.96728515625,
-1.7915... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-6.713576793670654,
-1.3466249704360962,
-0.6811680197715759,
-5.4490580558776855,
-1.5486869812011719,
-0.1024089977145195,
-4.519256114959717,
-0.5623160004615784,
-0.22111299633979797,
-4.706634044647217,
0.6397500038146973,
-0.8803420066833496,
-3.69120192527771,
1.5830800533294678,
... | [
-1003117.125
] | [
-3.9786832332611084,
0.9824906587600708,
-2.0257415771484375,
7.667737007141113,
0.29052379727363586,
2.83329176902771,
1.5202723741531372,
-2.3205461502075195,
1.7828190326690674,
-2.0991973876953125,
-6.478855609893799,
1.688513159751892,
7.165534496307373,
0.8978764414787292,
2.830565... |
[H:9][c:6]1[c:7]([c:2]([n:3][c:4]([c:5]1[H:10])[N:11]([H:49])[C:12](=[O:13])[C:14]2([C:39]([C:38]([N:17]([C:16]([C:15]2([H:46])[H:47])([H:44])[H:45])[S:18](=[O:19])(=[O:20])[C:21]3=[C:22]([N:23]([N:24]=[C:25]3[C:26]([H:27])([H:28])[H:29])[C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37])([H:42])[H:43])([H:40])[... | [
-4.540604114532471,
0.8739519715309143,
2.070955991744995,
-3.976154088973999,
0.239437997341156,
0.8372880220413208,
-2.95157790184021,
-0.5847820043563843,
1.0084739923477173,
-2.4221699237823486,
-1.193289041519165,
-0.049938999116420746,
-2.8748409748077393,
-0.9900040030479431,
-1.3... | [
-1003156.4375
] | [
-0.8385023474693298,
-0.3692231774330139,
-0.6068415641784668,
-2.7600173950195312,
1.5957273244857788,
-3.5184555053710938,
4.1312713623046875,
-3.4143178462982178,
4.447900772094727,
-6.503537178039551,
4.866292953491211,
-6.6175618171691895,
1.755876064300537,
-1.696242332458496,
-2.1... |
[H+:25].[H+:49].[H:23][C-:22]([H:24])[N:12]1[c:10]2[c:9]([c:8]([n:7][c:6]([n:11]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[S:26][C-:27]([H:50])[C:28](=[O:29])[N:30]3[C:40]([C:39]([C:38]([C:36]([C:33]([C:31]3([H:32])[H:48])([H:34])[H:35])([H:37])[H:47])([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])[C:16](=[O:17])[N... | [
-0.943343997001648,
-3.660562038421631,
0.012539000250399113,
-1.1453830003738403,
-3.1909310817718506,
-1.0029360055923462,
-1.556820034980774,
-4.3451128005981445,
0.14661000669002533,
0.03526400029659271,
-4.1491780281066895,
-0.2498140037059784,
-0.8904039859771729,
-2.813776969909668,... | [
-1002679.5
] | [
126.6525650024414,
-107.9070053100586,
-337.7395324707031,
-6.230282306671143,
-10.803009986877441,
18.770244598388672,
-132.31105041503906,
-149.17417907714844,
23.73272705078125,
-11.13203239440918,
5.070216178894043,
14.226749420166016,
-22.86726188659668,
318.7670593261719,
330.05609... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
-1.035923957824707,
-4.410543918609619,
0.9183089733123779,
-0.8733940124511719,
-5.483831882476807,
0.866254985332489,
-1.7755329608917236,
-4.205987930297852,
1.688707947731018,
-0.10154300183057785,
-3.927633047103882,
1.193524956703186,
-1.521054983139038,
-3.8872649669647217,
-0.435... | [
-1003197.25
] | [
-1.0146442651748657,
0.23561197519302368,
-3.5258004665374756,
0.6933910846710205,
-2.0214216709136963,
1.4522145986557007,
-1.1103625297546387,
-0.22603172063827515,
2.5244624614715576,
2.1964025497436523,
0.35005438327789307,
1.3995143175125122,
0.4500831067562103,
-1.9843600988388062,
... |
[H+:13].[H+:50].[H:49][C:6]1=[C-:5][C:4](=[C:9]([C:8](=[C:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C-:22]([H:23])[H:24])[O+:11]=[C:12]([H:14])[H:15])[H:10])[O:3][C:1]([H:2])([H:51])[H:52].[H:41][C@@:36]1([C:35]([C:34]([C:33]([C@@:28]([N:27]1[C-:25]=[O:26])([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44]... | [
-5.796563148498535,
-1.170022964477539,
1.874627947807312,
-6.440630912780762,
-1.9702459573745728,
1.8376209735870361,
-4.852095127105713,
-1.4166589975357056,
0.6812840104103088,
-3.9210569858551025,
-0.7170730233192444,
0.3755500018596649,
-3.6399190425872803,
0.3102329969406128,
0.93... | [
-1002617.0625
] | [
-20.067039489746094,
77.85700988769531,
-176.58192443847656,
-31.225147247314453,
-39.62933349609375,
-1.9929335117340088,
-211.48709106445312,
-161.55580139160156,
89.2759780883789,
46.13572311401367,
-106.46953582763672,
-157.5618896484375,
-49.62800216674805,
314.4876403808594,
294.45... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
-5.130116939544678,
-3.0716240406036377,
1.2123149633407593,
-4.238242149353027,
-2.372431993484497,
0.19622200727462769,
-3.862920045852661,
-3.0964510440826416,
-0.5309280157089233,
-4.815590858459473,
-1.620069980621338,
-0.34547099471092224,
-3.0558760166168213,
-1.686493992805481,
0... | [
-1003135.625
] | [
2.27834415435791,
1.79366934299469,
-4.776561737060547,
1.3187230825424194,
-0.25462067127227783,
6.346152305603027,
0.6246027946472168,
1.5821105241775513,
-1.4739055633544922,
1.2821749448776245,
-0.07350430637598038,
-2.083665370941162,
-9.15418529510498,
-8.231136322021484,
0.1654623... |
[H+:45].[H:46][C-:38]1[C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])/[S+:26]=[C:8]\2/[C-:9]3[C:10](=[N:11][C:6](=[N:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:... | [
-2.7840089797973633,
-4.481270790100098,
-0.483832985162735,
-3.566153049468994,
-4.2120041847229,
-0.00672800000756979,
-2.612989902496338,
-5.474915027618408,
-0.6413649916648865,
-2.8858020305633545,
-4.1248369216918945,
-1.6036280393600464,
-1.5608279705047607,
-4.090284824371338,
-0... | [
-1002668.5625
] | [
19.29954719543457,
-48.63809585571289,
-211.51637268066406,
-118.79520416259766,
35.909332275390625,
81.52627563476562,
-24.57113265991211,
-77.66480255126953,
-5.062774181365967,
-7.577748775482178,
-9.111308097839355,
43.828060150146484,
24.768930435180664,
167.19760131835938,
177.4603... |
[H+:33].[H+:44].[H:26][C-:25]1[C:27]([C:28]([N:23]([C:24]1([H:34])[H:35])[C:21](=[O:22])[C:20]([H:36])([H:37])/[S+:19]=[C:17]\2/[C:16]3=[C:9]([N:8]=[C:7]([N-:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H... | [
-0.937936007976532,
-6.496284008026123,
-1.1457099914550781,
-0.2941569983959198,
-5.581482887268066,
-0.1503240019083023,
-0.6332269906997681,
-4.022430896759033,
-0.45911699533462524,
-1.8206100463867188,
-4.029359817504883,
-0.5202879905700684,
-0.34051600098609924,
-3.9948010444641113,... | [
-1002643.25
] | [
-23.171607971191406,
116.42987060546875,
-112.92801666259766,
-183.4312744140625,
17.404184341430664,
37.39181900024414,
-118.04778289794922,
-139.15493774414062,
-34.66462326049805,
48.0307502746582,
2.5209476947784424,
-3.9301795959472656,
12.329920768737793,
33.47810745239258,
32.6253... |
[H+:25].[H+:38].[H:44][C-:40]([H:45])[C:41]([H:42])([H:43])[N:30]([C-:28]([C:27]([H:49])([H:50])/[S+:26]=[C:8]\1/[C-:9]2[C:10](=[N:11][C:6](=[N:7]1)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N+:12](=[C:22]([H:23])[H:24])[C:13](=[O:14])[N:15]([C:16]2=[O:17])[C:18]([H:19])([H:20])[H:21])[O-:29])[C:31]([H:32])([H:48])... | [
0.05163700133562088,
4.296284198760986,
0.7194479703903198,
0.3355819880962372,
5.341382026672363,
0.44133898615837097,
0.03488299995660782,
4.242412090301514,
1.6779630184173584,
0.9185119867324829,
3.6890909671783447,
0.28100499510765076,
-1.2200679779052734,
3.662255048751831,
-0.2621... | [
-1002705.3125
] | [
26.901765823364258,
-19.27656364440918,
-227.66807556152344,
-17.450870513916016,
-14.99081039428711,
0.10003942251205444,
-18.628421783447266,
-20.651199340820312,
142.15919494628906,
-21.04840850830078,
21.00474739074707,
28.420557022094727,
19.462139129638672,
152.10757446289062,
148.... |
[H:31][C:30]1([C:33]([C:35]([C:25]([C:27]1([H:28])[H:29])([H:26])[N:23]([H:24])[C:21](=[O:22])[C:19]([H:20])([H:39])[S:18][c:16]2[c:15]3[c:8]([n:7][c:6]([n:17]2)[C:5]([H:52])([C:1]([H:2])([H:3])[H:4])[C:48]([H:49])([H:50])[H:51])[N:9]([C:10](=[O:11])[N:12]([C:13]3=[O:14])[C:40]([H:41])([H:42])[H:43])[C:44]([H:45])([H:4... | [
2.181472063064575,
3.141590118408203,
0.8525999784469604,
2.824716091156006,
2.3499550819396973,
0.47762998938560486,
1.7650690078735352,
2.844326972961426,
1.8130199909210205,
2.781332015991211,
4.036326885223389,
0.9967079758644104,
1.0570369958877563,
3.4345650672912598,
-0.1483010053... | [
-1003209.5625
] | [
-0.41427844762802124,
-1.3121192455291748,
-5.535060405731201,
1.7418441772460938,
-1.2529799938201904,
1.0535664558410645,
-1.3342798948287964,
-0.25297001004219055,
3.6205523014068604,
1.5697258710861206,
2.3101608753204346,
1.3490042686462402,
0.27227872610092163,
6.553167343139648,
5... |
[H+:46].[H:43][C-:30]\1[C:31](=[C:32]([C:33](=[C:34](/[C:29]1=[C:27](\[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])/[C:22](=[S+:21]\[C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])/[H:47])/[O-:28])[... | [
1.5239230394363403,
2.5540950298309326,
-2.38653302192688,
3.010114908218384,
2.3780570030212402,
-1.8605289459228516,
3.4169061183929443,
1.499197006225586,
-2.151113986968994,
3.5920050144195557,
3.1147429943084717,
-2.2746989727020264,
2.870965003967285,
2.342924118041992,
-0.48397400... | [
-1002689.375
] | [
26.439613342285156,
48.41128921508789,
-79.19845581054688,
-136.34786987304688,
-3.0686440467834473,
-70.56743621826172,
23.983978271484375,
-69.4862060546875,
-36.09725570678711,
34.90349578857422,
48.032039642333984,
-5.736230373382568,
19.641563415527344,
90.54235076904297,
200.977310... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]([H:48])[C:17](=[O:18])[C:19]([H:20])([H:21])[S:22][C:23]2=[N:24][N:25]=[C:26]([N:27]2[N:28]([H:29])[H:30])[C:31]3([C:36]([C:35]([C:34]([C:33]([C:32]3([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])[H:47])[O:11][C:12]([H:13])([H:14])[H:15])[H:10... | [
-4.717063903808594,
-1.5390069484710693,
-1.2362879514694214,
-5.640382766723633,
-1.4831889867782593,
-0.9657859802246094,
-3.807513952255249,
-1.5284539461135864,
-0.19360899925231934,
-2.5605289936065674,
-1.7446030378341675,
-0.3462800085544586,
-1.924373984336853,
-1.8901749849319458,... | [
-1002613.5
] | [
139.0844268798828,
25.59443473815918,
-136.8274688720703,
-126.1866455078125,
8.427504539489746,
55.23358154296875,
-126.76274871826172,
6.055916786193848,
10.222127914428711,
6.374905109405518,
-21.786518096923828,
-107.78119659423828,
-47.734619140625,
26.612468719482422,
118.555847167... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-3.275728940963745,
-4.569215774536133,
-0.10460799932479858,
-3.4803409576416016,
-3.059751033782959,
-0.15552400052547455,
-2.2137279510498047,
-2.2720649242401123,
0.17347200214862823,
-1.845486044883728,
-2.564439058303833,
1.1589380502700806,
-2.4459030628204346,
-1.2070950269699097,
... | [
-1003201.9375
] | [
-3.342925548553467,
4.77541971206665,
-1.5376802682876587,
4.420426368713379,
-1.5733129978179932,
4.409085273742676,
-3.917696475982666,
-0.9786486029624939,
-5.8352203369140625,
0.25793859362602234,
1.018060564994812,
2.191194534301758,
0.07365727424621582,
0.8536097407341003,
1.838109... |
[H+:42].[H:41]/[C:25](=[C:26](\[N:28]1[C:33]([C:32]([C:30]([C:29]1([H:39])[H:40])([H:31])[H:38])([H:36])[H:37])([H:34])[H:35])/[O-:27])/[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]... | [
-6.579858779907227,
-0.901790976524353,
-0.3075709939002991,
-6.892555236816406,
-0.008131000213325024,
-0.8380640149116516,
-6.485915184020996,
-1.59968900680542,
-1.167734980583191,
-7.213970184326172,
-1.2356200218200684,
0.4080590009689331,
-5.183863162994385,
-0.826865017414093,
-0.... | [
-1002763.5625
] | [
7.7126593589782715,
-21.094179153442383,
-140.2899169921875,
-11.52995491027832,
8.754518508911133,
11.439497947692871,
-36.502079010009766,
-11.19973087310791,
1.6406782865524292,
-40.05133819580078,
-21.737218856811523,
50.61460494995117,
13.37806510925293,
157.05369567871094,
134.6564... |
[H:51][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[N:18]([H:50])[C:19](=[O:20])[N:21]([H:49])[C:22]2=[N:23][N:24]=[C:25]([S:48]2)[N:26]3[C@@:32]([C:30]([C:29]([C:28]([C@@:27]3([H:47])[C:43]([H:44])([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:31])[H:38])([H:37])[C:33]([H:34])([H:35])[H:36])[H:17])[O:12][C:13]([H:14])([H:1... | [
-6.800265789031982,
-3.1149799823760986,
-0.023879000917077065,
-7.868133068084717,
-3.3308959007263184,
-0.02871200069785118,
-6.347064018249512,
-3.5619680881500244,
0.867330014705658,
-6.342246055603027,
-3.545401096343994,
-0.9207730293273926,
-6.703949928283691,
-1.7146810293197632,
... | [
-1003131.625
] | [
-0.4286577105522156,
-3.8678743839263916,
-0.05643678084015846,
1.9622907638549805,
-1.338355541229248,
-0.011382696218788624,
0.051164619624614716,
0.12296608090400696,
-0.986293613910675,
0.0449046716094017,
0.09124062955379486,
1.0080273151397705,
4.564177513122559,
8.873499870300293,
... |
[H:36][C:32]1([C:30]([C:29]([N:28]([C:33]1([H:34])[H:35])[C:26](=[O:27])[C:25]([H:41])([H:42])[S:24][c:22]2[c:21]3[c:14]([n:13][c:12]([n:23]2)[C:11]([H:51])([H:52])[C:5]([H:10])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[N:15]([C:16](=[O:17])[N:18]([C:19]3=[O:20])[C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:4... | [
-0.3992840051651001,
-4.045179843902588,
1.7474429607391357,
0.6687290072441101,
-4.250194072723389,
1.7759850025177002,
-0.557807981967926,
-3.0187580585479736,
2.0696070194244385,
-0.8952429890632629,
-4.706576824188232,
2.4539918899536133,
-0.9452149868011475,
-4.264542102813721,
0.33... | [
-1003202
] | [
-5.712632179260254,
0.7184166312217712,
-3.732368230819702,
3.622520923614502,
-0.309476763010025,
0.6378626227378845,
0.7333935499191284,
2.033630847930908,
3.113534450531006,
-0.5094797015190125,
-1.3098105192184448,
2.4131362438201904,
5.058872699737549,
-2.4590442180633545,
-0.486238... |
[H:45][C:38]1([C:36]([C:33]([C:31]([N:30]([C:40]([C:39]1([H:43])[H:44])([H:41])[H:42])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:22]([H:23])([H:24])[H:25])([H:3... | [
-0.03268999978899956,
-4.193543910980225,
-0.7719129920005798,
-0.32419800758361816,
-5.24040412902832,
-0.7775959968566895,
0.7150760293006897,
-4.033761024475098,
-1.544600009918213,
-0.9059529900550842,
-3.586780071258545,
-1.0002460479736328,
0.5375350117683411,
-3.816361904144287,
0... | [
-1003198.5
] | [
1.645570993423462,
-0.21691276133060455,
3.5236387252807617,
-1.233504056930542,
-1.7485737800598145,
-1.575260043144226,
0.9528605937957764,
-0.16656990349292755,
-2.5405218601226807,
-2.5111942291259766,
0.8663715124130249,
-1.3535411357879639,
-0.6492785215377808,
-1.813184380531311,
... |
[H+:25].[H+:47].[H:43][C-:39]([H:44])[C:40]([H:41])([H:42])[N:30]([C-:28]([C:27]([H:49])([H:50])/[S+:26]=[C:8]\1/[C-:9]2[C:10](=[N:11][C:6](=[N:7]1)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N+:12](=[C:22]([H:23])[H:24])[C:13](=[O:14])[N:15]([C:16]2=[O:17])[C:18]([H:19])([H:20])[H:21])[O-:29])[C:31]([H:32])([H:48])... | [
-1.205696940422058,
-3.132575035095215,
1.953366994857788,
-1.5526889562606812,
-2.2316110134124756,
2.2522881031036377,
-0.24305300414562225,
-3.297395944595337,
2.4639389514923096,
-1.9284600019454956,
-3.9706931114196777,
1.9027010202407837,
-0.789355993270874,
-3.106661081314087,
0.2... | [
-1002704.9375
] | [
39.508663177490234,
-97.62843322753906,
-94.99710845947266,
-35.36463928222656,
61.668846130371094,
12.770955085754395,
-14.333020210266113,
-12.637206077575684,
0.3269166350364685,
10.129853248596191,
12.050856590270996,
27.42407989501953,
-170.82611083984375,
320.3911437988281,
184.473... |
[H+:29].[H+:41].[H:40]/[C-:38]=[O+:39]/[C-:35]([C:36](=[C-2:37])[H:42])[C:33](=[O:34])[N:32]1[C:31]([C:28](=[N+:27]([C:45]([C:43]1([H:44])[H:48])([H:46])[H:47])[C-:25]=[O:26])[H:30])([H:49])[H:50].[H:23][C:22](=[S+:21][C:7]1=[N:8][N:9]=[C:10]([N:6]1[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[C:11]([H:20])([C:12]([H:... | [
-4.706974029541016,
-1.4074549674987793,
-0.41558998823165894,
-5.236489772796631,
-2.271061897277832,
-0.2758139967918396,
-5.112237930297852,
-0.6908000111579895,
-1.2501139640808105,
-3.784437894821167,
-1.7902439832687378,
-0.9940249919891357,
-4.421667098999023,
-0.8171839714050293,
... | [
-1002510.375
] | [
-13.01179027557373,
-107.90574645996094,
-369.7702331542969,
-47.08374786376953,
-44.62640380859375,
1.107669472694397,
2.1685678958892822,
-36.54781723022461,
33.188507080078125,
-22.433868408203125,
8.3812894821167,
23.44350814819336,
-1.0636435747146606,
269.0570373535156,
337.6388854... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]([H:48])[C:17](=[O:18])[C:19]([H:20])([H:21])[S:22][C:23]2=[N:24][N:25]=[C:26]([N:27]2[N:28]([H:29])[H:30])[C:31]3([C:36]([C:35]([C:34]([C:33]([C:32]3([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])[H:47])[O:11][C:12]([H:13])([H:14])[H:15])[H:10... | [
-6.400516986846924,
-3.222989082336426,
0.5178400278091431,
-6.7804341316223145,
-4.219491004943848,
0.7382749915122986,
-5.007185935974121,
-3.3655049800872803,
0.3986879885196686,
-4.252575874328613,
-2.2585909366607666,
0.1427599936723709,
-2.879081964492798,
-2.4685568809509277,
0.04... | [
-1003116.8125
] | [
-4.252697944641113,
0.4856850206851959,
0.30464452505111694,
-0.6013393402099609,
2.0669751167297363,
-0.33397936820983887,
6.094529628753662,
0.46547508239746094,
-0.5675647854804993,
7.424625873565674,
1.0046323537826538,
-1.3507912158966064,
-6.062945365905762,
-3.2614939212799072,
0.... |
[H:49][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[N:16]2[C:17](=[N:18][N:19]=[N:20]2)[S:21][C:22]([H:23])([H:24])[C:25](=[O:26])[N:27]3[C@@:36]([C:35]([C:34]([C:33]([C@@:28]3([H:48])[C:29]([H:30])([H:31])[H:32])([H:46])[H:47])([H:44])[H:45])([H:42])[H:43])([H:41])[C:37]([H:38])([H:39])[H:40])[O:11][C:12]([H:13])([H:14])[H:15]... | [
-6.823418140411377,
-1.822134017944336,
-0.07755699753761292,
-7.907375812530518,
-1.8836920261383057,
0.003286000108346343,
-6.516726970672607,
-0.4493919909000397,
-0.02226400002837181,
-5.218606948852539,
-0.06097500026226044,
-0.09189099818468094,
-4.9950971603393555,
1.316238999366760... | [
-1003107.5625
] | [
-1.2262741327285767,
-5.515373229980469,
-0.2884758710861206,
1.9874787330627441,
-1.0945460796356201,
-0.2093697488307953,
3.432035207748413,
6.656097888946533,
0.18088750541210175,
3.5589146614074707,
6.028562545776367,
-0.057029690593481064,
-4.042996406555176,
-3.1517486572265625,
-0... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-4.156923770904541,
-3.417288064956665,
-0.8066549897193909,
-2.768373966217041,
-3.976646900177002,
-1.0912059545516968,
-1.6843539476394653,
-2.9014689922332764,
-1.149865984916687,
-1.940629005432129,
-2.160020112991333,
-1.9099420309066772,
-0.7411810159683228,
-3.3679070472717285,
-... | [
-1003201.0625
] | [
4.339245319366455,
-4.604521751403809,
-0.3605465292930603,
-0.18992465734481812,
5.025137424468994,
-2.7701385021209717,
-1.7909953594207764,
-4.914202690124512,
4.298990249633789,
0.8290904760360718,
0.8720646500587463,
-1.6168242692947388,
0.9233051538467407,
1.1697282791137695,
-1.11... |
[H:44][C:40]1([C:41]([N:30]([C:31]([C:33]([C:35]1([H:46])[C:36]([H:37])([H:38])[H:39])([H:34])[H:47])([H:32])[H:48])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]2[c:9]3[c:10]([n:11][c:6]([n:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17])[C:18]([H:19])([H:20])[H:21])[C:2... | [
0.884253978729248,
4.2397589683532715,
1.2525709867477417,
0.996025025844574,
3.828005075454712,
2.2523651123046875,
1.534006953239441,
5.1057257652282715,
1.1595840454101562,
-0.14722900092601776,
4.5555877685546875,
1.1142359972000122,
1.2631219625473022,
3.189980983734131,
0.205529004... | [
-1003200.125
] | [
0.9952489137649536,
-1.4619892835617065,
-2.9668328762054443,
0.17452913522720337,
0.03360142558813095,
2.9613804817199707,
0.5251373052597046,
2.315419912338257,
1.0829201936721802,
-1.8095250129699707,
1.5792680978775024,
0.5930706262588501,
0.34019070863723755,
3.365351915359497,
1.63... |
[H:35][c:34]1[c:33]([c:32]([c:31]([c:30]([c:29]1[C:27](=[O:28])[N:26]([H:44])[N:25]([H:45])[C:23](=[O:24])[C:22]([H:46])([H:47])[S:21][C:7]2=[N:8][N:9]=[C:10]([N:6]2[C:5]([H:48])([H:49])[C:2]([H:3])([H:4])[C:1]([H:50])([H:51])[H:52])[C:11]([H:20])([C:12]([H:13])([H:14])[H:15])[C:16]([H:17])([H:18])[H:19])[H:43])[H:42])... | [
-6.932464122772217,
-0.6825230121612549,
-1.6093640327453613,
-5.85109281539917,
-0.42378300428390503,
-0.5698379874229431,
-6.232295989990234,
0.24357999861240387,
0.20575100183486938,
-5.565067768096924,
-1.3641279935836792,
-0.09563899785280228,
-4.611804008483887,
0.20184099674224854,
... | [
-1003134.625
] | [
3.0419273376464844,
0.4536014497280121,
4.491331577301025,
-0.10103906691074371,
1.7535055875778198,
-5.413286209106445,
1.855610728263855,
-0.2400374561548233,
1.1236519813537598,
0.1972305029630661,
1.224034070968628,
2.0985829830169678,
-13.539473533630371,
-4.040034294128418,
-1.0780... |
[H:44][C-:40]([H:45])[C@@:35]([H:46])([C:36]([H:37])([H:38])[H:39])[C:33]([H:34])([H:47])[C:31]([H:32])([H:48])[N+:30](=[C:41]([H:42])[H:43])[C:28](=[O:29])[C:27]([H:49])([H:50])[S:26][c:8]1[c:9]2[c:10]([n:11][c:6]([n:7]1)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]2=[O:17])[C:18]([... | [
-2.2097790241241455,
-4.60136079788208,
-0.8479499816894531,
-1.8943190574645996,
-5.640262126922607,
-1.2127039432525635,
-2.7865259647369385,
-4.509366035461426,
-0.11636199802160263,
-2.691296100616455,
-4.1355881690979,
-1.792456030845642,
-0.9456539750099182,
-4.058775901794434,
-0.... | [
-1002684.75
] | [
41.44983673095703,
-96.55370330810547,
-254.85220336914062,
-40.61897659301758,
12.019354820251465,
19.00498390197754,
-109.73246765136719,
4.962508201599121,
145.0233917236328,
7.131983280181885,
-17.323604583740234,
35.62810516357422,
30.738922119140625,
152.02142333984375,
132.4419250... |
[H+:50].[H:49]/[C:27](=[C:28](\[N:30]1[C:41]([C:40]([C:35]([C:33]([C:31]1([H:32])[H:48])([H:34])[H:47])([H:46])[C:36]([H:37])([H:38])[H:39])([H:44])[H:45])([H:42])[H:43])/[O-:29])/[S+:26]=[C:8]\2/[C-:9]3[C:10](=[N:11][C:6](=[N:7]2)[C:5]([H:51])([H:52])[C:1]([H:2])([H:3])[H:4])[N:12]([C:13](=[O:14])[N:15]([C:16]3=[O:17]... | [
-0.8125090003013611,
-3.500217914581299,
1.7414560317993164,
-1.4867180585861206,
-4.267529010772705,
1.7211339473724365,
0.25688400864601135,
-3.9004669189453125,
1.503553032875061,
-0.7903550267219543,
-2.9678430557250977,
2.559451103210449,
-1.1079250574111938,
-2.748887062072754,
0.3... | [
-1002661.125
] | [
72.49406433105469,
-56.82229232788086,
-185.4335479736328,
-35.43031692504883,
-52.74372863769531,
17.180978775024414,
-40.60285949707031,
5.637545108795166,
22.48550033569336,
-5.579156398773193,
75.51195526123047,
90.22787475585938,
-33.02965545654297,
210.5292205810547,
338.515625,
... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
2.109174966812134,
-4.092031002044678,
-1.0983150005340576,
0.6025149822235107,
-4.10958194732666,
-1.3291130065917969,
-0.19405899941921234,
-4.390227794647217,
-0.056129999458789825,
0.13450300693511963,
-5.341427803039551,
0.36780300736427307,
-1.2540359497070312,
-4.482151031494141,
... | [
-1003200.5625
] | [
-5.420638084411621,
1.8633114099502563,
-1.9991389513015747,
0.7826359272003174,
-4.313240051269531,
1.1722896099090576,
0.4956150949001312,
3.8118371963500977,
-3.0307414531707764,
-1.2978929281234741,
-1.218298316001892,
0.2548341155052185,
-0.6909304857254028,
-1.936602234840393,
1.33... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
5.580329895019531,
2.2868809700012207,
0.6673300266265869,
4.514863967895508,
1.7796159982681274,
0.8614739775657654,
3.2039740085601807,
1.1823300123214722,
1.0935150384902954,
2.6739230155944824,
0.6740310192108154,
-0.17203399538993835,
3.314764976501465,
-0.21515600383281708,
-0.9468... | [
-1003154.9375
] | [
-9.551543235778809,
-3.3887693881988525,
3.469925880432129,
8.333500862121582,
6.338045120239258,
-1.5938407182693481,
-3.3743059635162354,
-8.190435409545898,
1.9387438297271729,
-4.0230021476745605,
9.882221221923828,
9.159236907958984,
-7.284342288970947,
-1.8495227098464966,
-11.9707... |
[H:49][c:3]1[c:4]([c:5]([c:6]([c:7]([c:2]1[C:1]([H:50])([H:51])[H:52])[C:8]([H:9])([H:10])[H:11])[H:12])[S:13](=[O:14])(=[O:15])[N:16]2[C:41]([C:39]([N:20]([C:19]([C:17]2([H:18])[H:47])([H:45])[H:46])[C:21](=[O:22])[C:23]([H:24])([H:25])[C@@:26]([H:38])([C:34]([H:35])([H:36])[H:37])[N:27]3[C:28](=[N:29][C:30](=[N:31]3)... | [
-2.3559279441833496,
-3.87549090385437,
-1.411849021911621,
-2.3392159938812256,
-2.4734458923339844,
-1.0154509544372559,
-2.4379849433898926,
-1.327340006828308,
-1.9471399784088135,
-2.578150987625122,
-0.13376499712467194,
-1.5212140083312988,
-2.538388967514038,
-0.01915300078690052,
... | [
-1002631.5
] | [
-34.85719680786133,
48.10332489013672,
-109.5856704711914,
-56.1146240234375,
68.98393249511719,
42.39546585083008,
-5.304527282714844,
-249.32644653320312,
-65.60459899902344,
2.564483880996704,
-23.873455047607422,
-54.018150329589844,
-2.49817156791687,
67.90550231933594,
287.37234497... |
[H:51][c:8]1[c:7]([c:6]([c:11]([c:10]([c:9]1[N:18]([H:50])[C:19](=[O:20])[N:21]([H:49])[C:22]2=[N:23][N:24]=[C:25]([S:48]2)[N:26]3[C@@:32]([C:30]([C:29]([C:28]([C@@:27]3([H:47])[C:43]([H:44])([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:31])[H:38])([H:37])[C:33]([H:34])([H:35])[H:36])[H:17])[O:12][C:13]([H:14])([H:1... | [
-7.490004062652588,
-1.8932180404663086,
0.0908840000629425,
-8.578438758850098,
-1.83548903465271,
0.11813300102949142,
-7.128866195678711,
-2.3633530139923096,
1.0083129405975342,
-7.179571151733398,
-2.493027925491333,
-0.7672669887542725,
-7.056611061096191,
-0.5575829744338989,
-0.0... | [
-1003131.8125
] | [
-6.0686869621276855,
-8.361751556396484,
0.640632688999176,
1.530047059059143,
-0.7658020257949829,
0.1632804423570633,
-0.863868236541748,
0.35413476824760437,
-1.4971951246261597,
-1.1265063285827637,
0.8185675144195557,
2.050985336303711,
4.295036792755127,
4.66995906829834,
-1.705211... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-6.738109111785889,
-1.7352479696273804,
1.0813339948654175,
-5.515676021575928,
-2.1155779361724854,
0.5038909912109375,
-4.5731048583984375,
-1.1432909965515137,
0.25495100021362305,
-4.759191036224365,
0.1936500072479248,
0.5817340016365051,
-3.7943739891052246,
1.1553189754486084,
0.... | [
-1003114.75
] | [
-3.3579604625701904,
0.872445285320282,
1.686785340309143,
9.319991111755371,
0.38834571838378906,
-3.1329047679901123,
-2.291142702102661,
-1.973966360092163,
0.2923985719680786,
-0.5833717584609985,
-6.090847492218018,
-1.012161135673523,
1.350346565246582,
4.11613655090332,
0.30949455... |
[H:48][c:5]1[c:4]([c:3]([c:8]([c:7]([c:6]1[N:15]([H:47])[C:16](=[O:17])[C:18]([H:19])([H:20])[S:21][C:22]2=[N:23][N:24]=[C:25]([N:26]2[N:27]([H:28])[H:29])[C:30]3([C:35]([C:34]([C:33]([C:32]([C:31]3([H:44])[H:45])([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])[H:46])[H:14])[O:9][C:10]([H:11])([H:12])[H:13]... | [
-4.7414631843566895,
-1.4433690309524536,
1.4612840414047241,
-4.000452995300293,
-1.4629210233688354,
0.26750001311302185,
-2.6603810787200928,
-1.6895869970321655,
0.34329700469970703,
-1.9539530277252197,
-1.9300249814987183,
1.5088520050048828,
-0.5756610035896301,
-2.110089063644409,
... | [
-1003121.9375
] | [
-2.220824718475342,
-0.10017460584640503,
4.106358528137207,
6.3103928565979,
-0.3016645610332489,
-6.576167583465576,
-0.5118075013160706,
0.5817981958389282,
-3.032249927520752,
-5.823368072509766,
0.6093780398368835,
-3.426159620285034,
4.663212776184082,
-1.2469679117202759,
-2.68489... |
[H:31][C:27]1([C:25]([C:24]([N:23]([C:28]1([H:29])[H:30])[C:21](=[O:22])[C:20]([H:36])([H:37])[S:19][c:17]2[c:16]3[c:9]([n:8][c:7]([n:18]2)[C:6]([H:46])([H:47])[C:3]([H:4])([H:5])[C:2]([H:48])([H:49])[C:1]([H:50])([H:51])[H:52])[N:10]([C:11](=[O:12])[N:13]([C:14]3=[O:15])[C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:4... | [
-1.9711740016937256,
-4.288381099700928,
1.4616600275039673,
-0.8187010288238525,
-3.7462821006774902,
0.6258040070533752,
-1.2259039878845215,
-3.541707992553711,
-0.8311830163002014,
-2.012800931930542,
-2.7875070571899414,
-0.8904020190238953,
-1.6256999969482422,
-4.475856781005859,
... | [
-1003202
] | [
5.836809158325195,
2.2272980213165283,
-0.7417120933532715,
-7.085983753204346,
-1.6036747694015503,
-2.9453067779541016,
7.195214748382568,
0.11049480736255646,
2.6918838024139404,
-2.1171329021453857,
-0.2270621955394745,
-0.7661494612693787,
-1.6914207935333252,
0.17100606858730316,
-... |
[H:52][C:1]#[C:2][C:3]([C:44]([H:45])([H:46])[H:47])([C:48]([H:49])([H:50])[H:51])[N:4]([H:43])[C:5](=[O:6])[C:7]([H:8])([H:9])[S:10][C:11]1=[N:12][C:13]2=[C:14]([N:15]1[C:16]([H:27])([H:28])[C:17]([H:25])([H:26])[C:18]([H:23])([H:24])[C:19]([H:20])([H:21])[H:22])[C:29](=[O:30])[N:31]([C:32](=[O:33])[N:34]2[C:35]([H:36... | [
-3.537303924560547,
-0.2965880036354065,
-2.932739019393921,
-3.6860110759735107,
0.24540099501609802,
-1.876742959022522,
-3.813119888305664,
0.8756740093231201,
-0.5653280019760132,
-3.075227975845337,
0.07740399986505508,
0.41748398542404175,
-3.3408679962158203,
-1.2112760543823242,
... | [
-1003154.5625
] | [
-2.2077319622039795,
5.97715950012207,
7.228861331939697,
2.687079906463623,
-4.164738655090332,
-8.185355186462402,
-5.755137920379639,
0.17526553571224213,
7.311107158660889,
-1.052917718887329,
14.716315269470215,
-1.3080424070358276,
6.623384475708008,
-3.6495018005371094,
11.7838430... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.