smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
2.779512882232666,
-0.8063340187072754,
0.8179320096969604,
1.6434439420700073,
-1.638659954071045,
4.9403510093688965,
-1.7793240547180176,
3.219499111175537,
0.35413599014282227,
-0.40269899368286133,
2.2564890384674072,
-4.7791337966918945,
-1.5768200159072876,
4.076688766479492,
-1.7... | [
-1277332.5
] | [
4.266842365264893,
-18.191253662109375,
10.542004585266113,
-6.825991630554199,
9.741098403930664,
-9.772856712341309,
8.351003646850586,
-6.549009799957275,
-27.9326171875,
-0.6923593878746033,
-9.417702674865723,
7.750675678253174,
-7.359224319458008,
-18.159687042236328,
65.7984313964... |
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
2.8086330890655518,
-0.3367530107498169,
5.772282123565674,
4.202585220336914,
-0.9801089763641357,
2.698827028274536,
1.8156479597091675,
0.8777639865875244,
-6.062168121337891,
-3.5657219886779785,
1.2933390140533447,
-5.833756923675537,
-0.0775429978966713,
1.685060977935791,
-7.07783... | [
-1277315.5
] | [
-0.772105872631073,
-2.9897382259368896,
-11.559264183044434,
-15.835405349731445,
2.1437971591949463,
-3.0375826358795166,
-31.81792449951172,
2.9492506980895996,
0.2664954960346222,
5.1283745765686035,
-7.672945022583008,
10.732336044311523,
59.38723373413086,
-24.830827713012695,
21.7... |
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
-1.9874769449234009,
-5.315235137939453,
2.351639986038208,
0.2410610020160675,
-2.1185739040374756,
4.651282787322998,
0.24441799521446228,
6.377027988433838,
0.5712019801139832,
1.799697995185852,
5.200746059417725,
-4.467822074890137,
0.5062450170516968,
7.151906967163086,
-1.57224702... | [
-1277325.875
] | [
-6.990915298461914,
6.350006580352783,
4.23585844039917,
1.4331691265106201,
4.422305107116699,
-7.645153045654297,
9.12799072265625,
-6.325360298156738,
-30.364931106567383,
-3.1455421447753906,
-12.705373764038086,
7.384110927581787,
-13.409590721130371,
-16.825475692749023,
64.7868194... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:15]2[c:16]1[N:18]([N:8]=[N:7]2)[H:30])[H:29])[N+:21](=[O:4])[O-:6])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
-3.6211860179901123,
-1.3356349468231201,
-4.724613189697266,
0.6364439725875854,
-0.1023240014910698,
0.8315430283546448,
-4.1422271728515625,
-2.491763114929199,
-1.1629970073699951,
0.5589590072631836,
0.21371500194072723,
5.220892906188965,
1.730944037437439,
0.8865150213241577,
-0.8... | [
-830603.1875
] | [
-1.9336389303207397,
-4.8199663162231445,
6.661376953125,
-10.651535034179688,
-12.097529411315918,
5.987116813659668,
11.569214820861816,
3.8833634853363037,
-2.101778745651245,
30.569557189941406,
-3.2913684844970703,
12.709921836853027,
-5.952509880065918,
-2.730529546737671,
-11.3531... |
[H:44][c:17]1[c:14]([n:7][c:15]([c:22]2[c:23]1[N:27]3[C:10](=[N:6]2)[C:33]([C@:35]([C@@:36]([C:34]3([H:60])[H:61])([H:63])[N:28]([H:48])[H:49])([H:62])[c:24]4[c:18]([c:20]([c:19]([c:16]([c:21]4[F:5])[H:43])[F:3])[F:4])[H:45])([H:58])[H:59])[H:42])[H:41].[H:39][C:11]1=[C:12]([N:30]([C:13](=[N+:25]1[H:46])[H:40])[H:51])[... | [
6.85659122467041,
-4.73923397064209,
-3.032089948654175,
2.774744987487793,
-5.023018836975098,
1.1175529956817627,
1.8065309524536133,
2.9843969345092773,
3.6892950534820557,
-0.32252100110054016,
4.726044178009033,
4.158668041229248,
-0.5755800008773804,
0.960919976234436,
0.1413580030... | [
-1165542.5
] | [
-3.291609048843384,
-1.0523675680160522,
0.4070235788822174,
-0.4720623195171356,
21.002422332763672,
0.4415191113948822,
-13.216808319091797,
-0.09468662738800049,
-8.14084243774414,
2.000178813934326,
-14.482637405395508,
-14.052759170532227,
-2.2205116748809814,
6.81752347946167,
4.73... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:15]2[c:16]1[N:18]([N:8]=[N:7]2)[H:30])[H:29])[N+:21](=[O:6])[O-:4])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
5.172191143035889,
2.7104310989379883,
-1.5818140506744385,
-0.9301329851150513,
-0.270346999168396,
0.565746009349823,
4.050293922424316,
2.0474789142608643,
2.009742021560669,
-5.035103797912598,
-2.285623073577881,
4.716378211975098,
-0.9887940287590027,
-0.523002028465271,
-1.6445829... | [
-830603.25
] | [
-1.3059660196304321,
1.2784171104431152,
8.035233497619629,
5.070374011993408,
8.33606243133545,
13.225111961364746,
-9.304011344909668,
-0.8190951943397522,
-8.390366554260254,
12.24500846862793,
3.640902280807495,
-20.728742599487305,
9.882485389709473,
5.040256500244141,
-5.6355419158... |
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
-0.5202299952507019,
-2.0775880813598633,
-2.303670883178711,
3.3923499584198,
-3.602328062057495,
1.6929869651794434,
1.4236669540405273,
1.9241249561309814,
-2.736159086227417,
-3.954401969909668,
2.307358980178833,
-2.3845911026000977,
-0.49361300468444824,
2.746975898742676,
-3.68983... | [
-1277332.5
] | [
-8.950408935546875,
2.958655595779419,
0.5159779787063599,
-10.110336303710938,
3.952831268310547,
-8.982585906982422,
-29.527307510375977,
2.331228017807007,
1.7704734802246094,
6.377798557281494,
-8.746965408325195,
10.979878425598145,
59.78217697143555,
-25.713106155395508,
20.2411975... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:16]2[c:15]1[N:7]=[N:8][N:18]2[H:30])[H:29])[N+:21](=[O:6])[O-:4])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
-1.700989007949829,
0.8315230011940002,
-3.4988958835601807,
-5.580931186676025,
0.41745200753211975,
1.1337859630584717,
-0.2252819985151291,
-1.8179750442504883,
-1.0787830352783203,
4.015830039978027,
1.4394880533218384,
5.19189977645874,
-5.679294109344482,
-1.779109001159668,
1.4274... | [
-830599.75
] | [
-4.922267436981201,
-8.921113967895508,
4.0359039306640625,
15.27966594696045,
9.647560119628906,
-5.316522121429443,
10.74963092803955,
7.25053071975708,
7.365564823150635,
-18.66558074951172,
-12.315848350524902,
-19.499662399291992,
12.403578758239746,
-10.429854393005371,
-2.36435747... |
[H:43][C@:18]1([N:11]([C:17]([N:8]([N:10]1[H:29])[H:26])([H:41])[H:42])[H:30])[N:9]([H:27])[H:28].[H:50][C@@:22]([C:4](=[O:2])[N:7]([H:25])[C:16]([H:38])([H:39])[H:40])([C:21]([H:48])([H:49])[C:20]([H:46])([H:47])[C:19]([H:44])([H:45])[N:12]([H:31])[C:5](=[N+:6]([H:23])[H:24])[N:14]([H:33])[H:34])[N:13]([H:32])[C:3](=[... | [
-0.1561030000448227,
4.784449100494385,
1.4906630516052246,
1.8838750123977661,
0.34419000148773193,
0.512133002281189,
0.3763450086116791,
4.263844013214111,
0.5199040174484253,
1.6785720586776733,
0.9258229732513428,
1.5704809427261353,
-2.9630210399627686,
-1.6527140140533447,
-0.7768... | [
-677105.1875
] | [
2.276733636856079,
-10.838479995727539,
1.7376618385314941,
-1.3837250471115112,
0.9788217544555664,
-14.919320106506348,
-16.14084815979004,
39.51166534423828,
15.569958686828613,
-10.2330961227417,
0.48888081312179565,
-18.055498123168945,
13.205370903015137,
19.76484489440918,
22.1581... |
[H:43][C@:18]1([N:11]([C:17]([N:8]([N:10]1[H:29])[H:26])([H:41])[H:42])[H:30])[N:9]([H:27])[H:28].[H:50][C@@:22]([C:4](=[O:2])[N:7]([H:25])[C:16]([H:38])([H:39])[H:40])([C:21]([H:48])([H:49])[C:20]([H:46])([H:47])[C:19]([H:44])([H:45])[N:12]([H:31])[C:5](=[N+:14]([H:33])[H:34])[N:6]([H:23])[H:24])[N:13]([H:32])[C:3](=[... | [
1.3144420385360718,
-4.0030598640441895,
4.553019046783447,
-1.7065409421920776,
-2.988800048828125,
0.5009869933128357,
0.7115989923477173,
-3.6694960594177246,
3.5480339527130127,
-1.7762529850006104,
-2.98506498336792,
1.7236720323562622,
0.7617009878158569,
0.40626001358032227,
-2.01... | [
-677082.375
] | [
-0.30011826753616333,
0.7401052713394165,
3.6747195720672607,
-3.299006223678589,
5.804178714752197,
3.0014445781707764,
32.26305389404297,
-33.64603805541992,
3.157160758972168,
20.039264678955078,
-8.655548095703125,
-23.084575653076172,
-4.388651371002197,
5.665157794952393,
14.330948... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:15]2[c:16]1[N:18]([N:8]=[N:7]2)[H:30])[H:29])[N+:21](=[O:6])[O-:4])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
3.6174919605255127,
2.7540409564971924,
1.5651299953460693,
-0.6427459716796875,
-0.4680030047893524,
-0.6276860237121582,
3.196410894393921,
-1.2458820343017578,
3.591120958328247,
-1.8841500282287598,
-4.706470966339111,
-4.950944900512695,
-1.5517150163650513,
1.5544919967651367,
-0.4... | [
-830606.0625
] | [
6.7947235107421875,
-6.089474678039551,
-7.893677234649658,
8.708422660827637,
-12.660374641418457,
5.772477149963379,
-5.777163505554199,
2.3958067893981934,
-5.115255832672119,
1.2198600769042969,
20.76160430908203,
12.63802433013916,
6.536858558654785,
6.170721054077148,
9.68604278564... |
[H:43][C@@:18]1([N:11]([C:17]([N:8]([N:10]1[H:29])[H:26])([H:41])[H:42])[H:30])[N:9]([H:27])[H:28].[H:50][C@@:22]([C:4](=[O:2])[N:7]([H:25])[C:16]([H:38])([H:39])[H:40])([C:21]([H:48])([H:49])[C:20]([H:46])([H:47])[C:19]([H:44])([H:45])[N:12]([H:31])[C:5](=[N+:14]([H:33])[H:34])[N:6]([H:23])[H:24])[N:13]([H:32])[C:3](=... | [
-3.0183780193328857,
-3.778306007385254,
0.9239529967308044,
1.135941982269287,
-2.4249300956726074,
1.0079189538955688,
-2.4404640197753906,
-3.984890937805176,
-0.13061100244522095,
-0.05316200107336044,
-2.227797031402588,
1.2101529836654663,
-0.6133319735527039,
3.658792018890381,
0.... | [
-677092
] | [
6.355539321899414,
11.756110191345215,
4.896499156951904,
8.95019817352295,
-5.182839393615723,
-13.604849815368652,
-30.241554260253906,
-19.3453369140625,
20.581787109375,
9.191483497619629,
2.8715178966522217,
-2.04040789604187,
-10.149309158325195,
-23.124296188354492,
-1.91545557975... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:16]2[c:15]1[N:7]=[N:8][N:18]2[H:30])[H:29])[N+:21](=[O:6])[O-:4])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
3.7656469345092773,
-0.8616729974746704,
-0.4882889986038208,
1.9698840379714966,
-0.42825600504875183,
5.31553316116333,
1.022341012954712,
1.8928920030593872,
-0.3813509941101074,
-6.390963077545166,
-1.4792100191116333,
-0.5112689733505249,
1.7801189422607422,
1.760491967201233,
5.614... | [
-830599.8125
] | [
-0.020967688411474228,
9.506852149963379,
5.798896312713623,
-3.472796678543091,
-9.383203506469727,
-16.76864242553711,
-11.85930061340332,
-6.832891941070557,
-4.226184368133545,
25.897079467773438,
13.546941757202148,
4.437321186065674,
-4.425993919372559,
10.998970031738281,
-11.7315... |
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
6.027684211730957,
-3.2021820545196533,
1.5495589971542358,
1.484173059463501,
-4.930077075958252,
0.32287898659706116,
-5.941393852233887,
0.5554789900779724,
-1.9550590515136719,
-4.152997016906738,
5.50575590133667,
-0.7330920100212097,
-6.245410919189453,
2.81371808052063,
-2.2270550... | [
-1277318.625
] | [
6.608738422393799,
3.683605909347534,
4.257309913635254,
-2.9319851398468018,
10.938282012939453,
-4.147075653076172,
10.791494369506836,
30.839975357055664,
6.826440811157227,
9.182778358459473,
-10.126407623291016,
4.011904239654541,
5.031200408935547,
-68.10973358154297,
1.32141852378... |
[H:37][C:14]1=[N:4][c:18]2[c:17]([n:6][c:15]([n:5][c:16]2[N:19]([H:38])[H:39])[F:3])[N:21]1[C@:28]3([C@:30]([C@:31]([C@@:29]([O:8]3)([H:56])[C:26]([H:51])([H:52])[O:7][H:34])([H:58])[O:10][H:36])([H:57])[O:9][H:35])[H:55].[H:61][C@@:33]([C:13](=[O:2])[N:20]([H:40])[C:25]([H:48])([H:49])[H:50])([C:32]([H:59])([H:60])[C:... | [
-1.0588109493255615,
0.7360299825668335,
2.8434979915618896,
0.10853300243616104,
-4.3290228843688965,
2.557893991470337,
-2.5676169395446777,
0.13133099675178528,
-2.7733240127563477,
-0.8644449710845947,
5.143910884857178,
-1.6961569786071777,
-2.902256965637207,
2.3742051124572754,
-3... | [
-1277333.25
] | [
-13.303637504577637,
17.72226905822754,
0.4144468307495117,
-15.63020133972168,
8.376445770263672,
-3.4927849769592285,
10.516854286193848,
28.448772430419922,
5.86666202545166,
7.569538116455078,
-9.684469223022461,
2.2612600326538086,
6.880162239074707,
-68.13331604003906,
1.6741694211... |
[H:27][c:12]1[c:13]([c:17]([c:14]([c:15]2[c:16]1[N:18]([N:8]=[N:7]2)[H:30])[H:29])[N+:21](=[O:6])[O-:4])[H:28].[H:43][C@@:26]([C:11](=[O:3])[N:19]([H:31])[C:23]([H:36])([H:37])[H:38])([C:25]([H:41])([H:42])[C:24]([H:39])([H:40])[C:10](=[O:5])[O-:2])[N:20]([H:32])[C:9](=[O:1])[C:22]([H:33])([H:34])[H:35] | [
-3.816098928451538,
4.499159812927246,
-0.770330011844635,
0.7952150106430054,
-0.8546130061149597,
0.0013620000099763274,
-3.2479801177978516,
1.2185269594192505,
-3.160573959350586,
3.704106092453003,
-6.334977149963379,
-1.123460054397583,
1.0508849620819092,
0.40995800495147705,
1.81... | [
-830608.0625
] | [
1.9596226215362549,
-1.416906714439392,
-7.251065731048584,
-4.1504058837890625,
-1.091613531112671,
-15.92387580871582,
1.6279164552688599,
2.0849995613098145,
14.496750831604004,
-8.382403373718262,
20.951711654663086,
9.83541202545166,
-7.269840717315674,
10.140104293823242,
0.2142861... |
[H:33][c:11]1[c:12]([c:13]([c:10]([n:4][c:9]1[H:32])[N:17]([H:39])[C:25]([H:55])([H:56])[C:29]2([C:26]([C:22]([O:5][C:23]([C:27]2([H:59])[H:60])([H:51])[H:52])([H:49])[H:50])([H:57])[H:58])[H:63])[F:3])[H:34].[H:66][C@@:31]([C:7](=[O:2])[N:15]([H:37])[C:21]([H:46])([H:47])[H:48])([C:30]([H:64])([H:65])[C:28]([H:61])([H... | [
-1.4440419673919678,
1.5130540132522583,
3.0394599437713623,
-0.23377899825572968,
-2.535983085632324,
1.1146529912948608,
1.0072640180587769,
-1.0463030338287354,
-1.0566749572753906,
4.550998210906982,
-0.4351460039615631,
-1.627323031425476,
1.9631320238113403,
1.4554829597473145,
-7.... | [
-936136.1875
] | [
-6.354751110076904,
-1.440904140472412,
11.554393768310547,
-3.2174181938171387,
7.649343967437744,
-9.7057523727417,
5.700294017791748,
1.8972519636154175,
-7.771042346954346,
-1.5501835346221924,
0.041661448776721954,
11.975037574768066,
-1.8930577039718628,
-0.7088648676872253,
2.4050... |
[H:51][C@@:24]([C:10](=[O:3])[N:14]([H:32])[C:19]([H:40])([H:41])[H:42])([C:22]([H:47])([H:48])[C:21]([H:45])([H:46])[C:20]([H:43])([H:44])[N:15]([H:33])[C:11](=[N+:17]([H:35])[H:36])[N:12]([H:29])[H:30])[N:16]([H:34])[C:8](=[O:1])[C:18]([H:37])([H:38])[H:39].[H:49][C:23]([H:50])([C:9](=[O:2])[N:13]([H:31])[O:5][H:26])... | [
2.2893168926239014,
-1.8000420331954956,
3.616257905960083,
0.4438279867172241,
3.046005964279175,
2.2857658863067627,
-1.6247409582138062,
-2.907926082611084,
2.730916976928711,
-1.069601058959961,
1.1546859741210938,
-0.03694700077176094,
-1.0031269788742065,
6.113243103027344,
1.19774... | [
-1023490.75
] | [
-0.7341619729995728,
-4.899052619934082,
-1.2166334390640259,
-6.645834445953369,
-5.0121941566467285,
1.472377061843872,
10.507713317871094,
2.8773128986358643,
-2.079458236694336,
-54.76042175292969,
-133.3133544921875,
413.3366394042969,
-2.0798957347869873,
-28.700666427612305,
3.685... |
[H:43][C@:18]1([N:11]([C:17]([N:8]([N:10]1[H:29])[H:26])([H:41])[H:42])[H:30])[N:9]([H:27])[H:28].[H:50][C@@:22]([C:4](=[O:2])[N:7]([H:25])[C:16]([H:38])([H:39])[H:40])([C:21]([H:48])([H:49])[C:20]([H:46])([H:47])[C:19]([H:44])([H:45])[N:12]([H:31])[C:5](=[N+:14]([H:33])[H:34])[N:6]([H:23])[H:24])[N:13]([H:32])[C:3](=[... | [
1.938454031944275,
4.910788059234619,
-1.3474470376968384,
3.887768030166626,
0.26076799631118774,
0.7979859709739685,
2.1936049461364746,
3.7788400650024414,
-0.9782360196113586,
3.8916540145874023,
1.4725810289382935,
0.6120740175247192,
-1.0439510345458984,
-1.5402189493179321,
-1.021... | [
-677103.875
] | [
-1.8741356134414673,
3.832573652267456,
-0.9191642999649048,
-2.425478458404541,
5.344521522521973,
2.268014430999756,
-7.597729682922363,
12.372319221496582,
-39.18750762939453,
-12.772241592407227,
-21.767526626586914,
-14.831642150878906,
-1.6916413307189941,
10.302644729614258,
14.40... |
[H:30][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:32])[H:34])[S:7]/[C:12](=[C:13](/[H:29])\[C:8](=[O:1])[O:6][H:27])/[H:28])[H:33])[H:31].[H:47][C@@:26]([C:11](=[O:4])[N:20]([H:35])[C:23]([H:40])([H:41])[H:42])([C:25]([H:45])([H:46])[C:24]([H:43])([H:44])[C:10](=[O:3])[O-:5])[N:21]([H:36])[C:9](=[O:2])[C:22]([H:37])([... | [
-4.9513468742370605,
2.063091993331909,
-1.4316660165786743,
-0.5666300058364868,
-3.8678760528564453,
-0.8053449988365173,
3.517612934112549,
-3.984349012374878,
2.5038959980010986,
0.41019800305366516,
-1.4079020023345947,
-2.2417609691619873,
3.285041093826294,
-2.4614930152893066,
4.... | [
-1016326.5625
] | [
13.484763145446777,
-16.98221206665039,
14.870311737060547,
2.6163172721862793,
8.911860466003418,
5.856504440307617,
-12.268366813659668,
-0.8601104021072388,
-14.442502975463867,
-4.356907844543457,
-3.6414785385131836,
7.936697959899902,
-11.403886795043945,
11.120382308959961,
2.9264... |
[H:34][c:11]1[c:12]([c:13]([c:10]([n:4][c:9]1[H:33])[N:17]2[C:25]([C@:28]([C:29]([C:26]2([H:59])[H:60])([C:22]([H:49])([H:50])[H:51])[C:23]([H:52])([H:53])[H:54])([H:63])[O:5][H:32])([H:57])[H:58])[F:3])[H:35].[H:66][C@@:31]([C:7](=[O:2])[N:15]([H:38])[C:21]([H:46])([H:47])[H:48])([C:30]([H:64])([H:65])[C:27]([H:61])([... | [
-2.6244308948516846,
1.5914900302886963,
-0.1824900060892105,
0.7646700143814087,
-2.188946008682251,
2.3726630210876465,
1.5351619720458984,
-0.43789100646972656,
-0.776951014995575,
5.002534866333008,
0.6261770129203796,
-1.3194979429244995,
2.7862629890441895,
2.222749948501587,
-5.33... | [
-936125.5
] | [
-2.974360466003418,
-0.9596043229103088,
-5.402125358581543,
1.4245256185531616,
8.075827598571777,
9.472650527954102,
0.43183451890945435,
1.653795838356018,
-7.535121917724609,
-3.4032208919525146,
-1.6404197216033936,
12.384175300598145,
-2.932436943054199,
-5.04257345199585,
0.669438... |
[H:67][C@@:28]([C:8](=[O:3])[N:10]([H:31])[C:15]([H:39])([H:40])[H:41])([C:27]([H:65])([H:66])[C:26]([H:64])([C:17]([H:45])([H:46])[H:47])[C:18]([H:48])([H:49])[H:50])[N:13]([H:35])[C:6](=[O:1])[C:14]([H:36])([H:37])[H:38].[H:55][C@@:21]([C:7](=[O:2])[O:5][H:30])([C:25]([H:62])([H:63])[C:24]([H:60])([H:61])[C:20]([H:53... | [
0.9527750015258789,
3.0122199058532715,
5.105522155761719,
-1.1924649477005005,
1.390481948852539,
-1.4459760189056396,
0.18932799994945526,
-1.1132309436798096,
3.169090986251831,
1.1539939641952515,
-0.1662299931049347,
-5.44043493270874,
-1.1839150190353394,
-0.34345099329948425,
0.00... | [
-829673.875
] | [
4.183554172515869,
2.7314629554748535,
-2.7729203701019287,
0.8043495416641235,
-23.4964656829834,
18.848957061767578,
-5.108002185821533,
5.271171569824219,
7.040010929107666,
14.893810272216797,
9.968304634094238,
17.107166290283203,
12.311196327209473,
9.647443771362305,
-5.0522484779... |
[H:27][c:11]1[c:10]([c:13]([c:12]([c:15]2[c:14]1[S:4][C:8](=[C:9]2[C:21]([H:39])([H:40])[N:17]([H:30])[H:31])[H:25])[H:28])[Br:3])[H:26].[H:43][C@@:23]([C:7](=[O:2])[N:16]([H:29])[C:20]([H:36])([H:37])[H:38])([C:22]([H:41])([H:42])[S:5][H:24])[N:18]([H:32])[C:6](=[O:1])[C:19]([H:33])([H:34])[H:35] | [
0.3969390094280243,
-3.9127941131591797,
0.8191390037536621,
1.585690975189209,
0.05768899992108345,
-2.4337871074676514,
0.9837859869003296,
5.220790863037109,
1.2359650135040283,
-3.1089630126953125,
0.708853006362915,
-0.8759750127792358,
3.397265911102295,
1.288375973701477,
0.280759... | [
-2678689
] | [
-2.879932403564453,
-3.6268882751464844,
5.309807777404785,
-0.7215471863746643,
2.6901750564575195,
10.864309310913086,
-7.445230960845947,
-8.102749824523926,
-4.696024417877197,
8.328814506530762,
-0.09535779803991318,
19.400705337524414,
-3.121755599975586,
3.3869194984436035,
-0.499... |
[H:33][C:13]1=[C:12]([C:14](=[C:9]([H:29])[H:30])[C:6](=[O:1])[C:16]2=[C:11]([S:4][C:10](=[C:15]12)[H:31])[S:5][C:24]([H:40])([H:41])[H:42])[H:32].[H:34][C:17]1=[C:18]([N:23]([C:19](=[N+:20]1[H:36])[H:35])[H:39])[C:27]([H:49])([H:50])[C@@:28]([H:51])([C:8](=[O:3])[N:21]([H:37])[C:26]([H:46])([H:47])[H:48])[N:22]([H:38]... | [
1.0882940292358398,
-5.067162036895752,
-3.42378306388855,
1.857517957687378,
3.892889976501465,
1.1647089719772339,
-1.443606972694397,
6.3677167892456055,
3.2429039478302,
-1.2002029418945312,
-8.513745307922363,
-1.1571489572525024,
0.5646899938583374,
-8.160355567932129,
-3.646092891... | [
-1241665.5
] | [
-3.0513784885406494,
0.0768246054649353,
19.457468032836914,
3.0414068698883057,
-9.526148796081543,
17.93602752685547,
-2.841654062271118,
-8.750774383544922,
-4.089828968048096,
10.496089935302734,
39.05460739135742,
2.8012757301330566,
-12.870635032653809,
-1.549202799797058,
-3.20902... |
[H:27][c:11]1[c:10]([c:13]([c:12]([c:15]2[c:14]1[S:4][C:8](=[C:9]2[C:21]([H:39])([H:40])[N:17]([H:30])[H:31])[H:25])[H:28])[Br:3])[H:26].[H:43][C@@:23]([C:7](=[O:2])[N:16]([H:29])[C:20]([H:36])([H:37])[H:38])([C:22]([H:41])([H:42])[S:5][H:24])[N:18]([H:32])[C:6](=[O:1])[C:19]([H:33])([H:34])[H:35] | [
0.8086060285568237,
2.9813239574432373,
1.6640230417251587,
3.5976340770721436,
-1.3296070098876953,
2.5873401165008545,
-0.1771949976682663,
3.4021220207214355,
-2.1718509197235107,
-4.084572792053223,
-1.197016954421997,
-4.4396209716796875,
1.4671610593795776,
-0.30797600746154785,
-1... | [
-2678686.75
] | [
-5.320481300354004,
5.228196144104004,
-1.3252522945404053,
-12.511015892028809,
-2.195502519607544,
-1.704776644706726,
-6.579641819000244,
-7.028553485870361,
-3.0003490447998047,
8.84539794921875,
0.49635621905326843,
20.328479766845703,
3.557068347930908,
-9.035395622253418,
-1.34285... |
[H:47][C@:23]1([C:21]([S:8][C@@:24]([N:15]1[H:29])([C:12](=[O:4])[O:6][C:20]([H:41])([H:42])[C:19]([H:38])([H:39])[H:40])[C:22]([H:45])([H:46])[S:7][H:26])([H:43])[H:44])[C:11](=[O:3])[O:5][H:25].[H:30][C:16]([H:31])([H:32])[C:9](=[O:1])[N:14]([H:28])[C:18]([H:36])([H:37])[C:10](=[O:2])[N:13]([H:27])[C:17]([H:33])([H:3... | [
3.3794760704040527,
-2.832084894180298,
-1.2129379510879517,
0.887474000453949,
-5.094264030456543,
0.9496970176696777,
1.700011968612671,
-0.3720549941062927,
0.6207950115203857,
-1.7391819953918457,
2.804353952407837,
2.0842790603637695,
2.6370959281921387,
-0.3050459921360016,
-1.4487... | [
-1205637.375
] | [
-1.9383490085601807,
1.013562798500061,
4.46578311920166,
-0.4934106469154358,
0.5908139944076538,
-6.062872886657715,
9.08969497680664,
10.299690246582031,
-26.967931747436523,
-9.561894416809082,
36.92700958251953,
-48.66221618652344,
-29.018600463867188,
29.5135555267334,
21.791408538... |
[H:44][C@:22]1([C:20]([S:7][C@:19]([N:14]1[H:28])([H:39])[C:10](=[O:2])[O:5][H:25])([H:40])[H:41])[C:11](=[O:3])[O:6][H:26].[H:47][C@@:24]([C:12](=[O:4])[N:13]([H:27])[C:18]([H:36])([H:37])[H:38])([C:23]([H:45])([H:46])[C:21]([H:42])([H:43])[S:8][C:16]([H:30])([H:31])[H:32])[N:15]([H:29])[C:9](=[O:1])[C:17]([H:33])([H:... | [
-1.6748969554901123,
2.002562999725342,
-4.5351409912109375,
0.8314980268478394,
-4.903789043426514,
1.1312710046768188,
4.550685882568359,
-1.9761279821395874,
3.14394211769104,
0.16015399992465973,
3.4444849491119385,
-0.009399999864399433,
-1.329295039176941,
-4.586956024169922,
1.722... | [
-1205631.25
] | [
-0.08713531494140625,
0.43858420848846436,
7.160318374633789,
-35.856658935546875,
14.958304405212402,
21.042888641357422,
-13.877864837646484,
12.499348640441895,
31.746456146240234,
-4.277799606323242,
-8.832926750183105,
-2.2838995456695557,
17.91834259033203,
13.304442405700684,
12.6... |
[H:44][C@@:22]([C:12](=[O:4])[C:18]([H:34])([H:35])[H:36])([C:21]([H:42])([H:43])[C:11](=[O:3])[O:6][H:25])[N:15]([H:29])[C:10](=[O:2])[C:19]([H:37])([H:38])[S:7][H:26].[H:47][C@@:24]([C:13](=[O:5])[N:14]([H:28])[C:20]([H:39])([H:40])[H:41])([C:23]([H:45])([H:46])[S:8][H:27])[N:16]([H:30])[C:9](=[O:1])[C:17]([H:31])([H... | [
-2.3511099815368652,
-1.1031479835510254,
-2.2330760955810547,
1.3121060132980347,
-1.315824031829834,
4.378696918487549,
-1.8680299520492554,
1.5836050510406494,
4.3127288818359375,
-1.303225040435791,
-1.3910789489746094,
0.646577000617981,
-1.3599979877471924,
0.15253399312496185,
-4.... | [
-1205636.25
] | [
12.520276069641113,
15.661955833435059,
0.20613008737564087,
3.451777935028076,
7.984579086303711,
-0.9704036116600037,
3.994593620300293,
20.939716339111328,
-18.041980743408203,
13.054830551147461,
12.17096996307373,
20.424890518188477,
21.27042579650879,
-2.539900541305542,
11.9141349... |
[H:67][C@@:28]([C:8](=[O:3])[N:10]([H:31])[C:15]([H:39])([H:40])[H:41])([C:27]([H:65])([H:66])[C:26]([H:64])([C:17]([H:45])([H:46])[H:47])[C:18]([H:48])([H:49])[H:50])[N:13]([H:35])[C:6](=[O:1])[C:14]([H:36])([H:37])[H:38].[H:55][C@@:21]([C:7](=[O:2])[O:5][H:30])([C:25]([H:62])([H:63])[C:24]([H:60])([H:61])[C:20]([H:53... | [
-1.051069974899292,
-0.7504770159721375,
-7.103485107421875,
-0.9876999855041504,
-1.9616119861602783,
0.9839540123939514,
0.20960800349712372,
0.4346260130405426,
-3.16786789894104,
0.6397079825401306,
0.46424999833106995,
5.3694329261779785,
-1.008281946182251,
0.23904100060462952,
0.4... | [
-829680.125
] | [
-2.940906047821045,
2.669146776199341,
7.2225847244262695,
-0.11223440617322922,
29.88089942932129,
-8.272627830505371,
-0.7697816491127014,
-4.23091459274292,
-8.114273071289062,
13.49581527709961,
-15.82268238067627,
-11.266356468200684,
13.54966926574707,
-12.442248344421387,
1.352126... |
[H:47][C@:23]1([C:21]([S:8][C@@:24]([N:15]1[H:29])([C:12](=[O:4])[O:6][C:20]([H:41])([H:42])[C:19]([H:38])([H:39])[H:40])[C:22]([H:45])([H:46])[S:7][H:26])([H:43])[H:44])[C:11](=[O:3])[O:5][H:25].[H:30][C:16]([H:31])([H:32])[C:9](=[O:1])[N:14]([H:28])[C:18]([H:36])([H:37])[C:10](=[O:2])[N:13]([H:27])[C:17]([H:33])([H:3... | [
-0.5228250026702881,
5.778409004211426,
-1.8173500299453735,
-1.788993000984192,
2.7014899253845215,
1.2132200002670288,
-2.7935969829559326,
-0.08795099705457687,
-0.7564219832420349,
1.356384038925171,
-3.5654780864715576,
2.339651107788086,
-1.701841950416565,
-0.051256000995635986,
1... | [
-1205637
] | [
5.612539768218994,
-3.3759329319000244,
5.370406627655029,
1.32715904712677,
-0.9306098222732544,
4.7813215255737305,
18.595273971557617,
-11.043307304382324,
21.609676361083984,
12.959524154663086,
-32.693790435791016,
-50.752262115478516,
0.08153705298900604,
-27.729839324951172,
-34.0... |
[H:67][C@@:28]([C:8](=[O:3])[N:10]([H:31])[C:15]([H:39])([H:40])[H:41])([C:27]([H:65])([H:66])[C:26]([H:64])([C:17]([H:45])([H:46])[H:47])[C:18]([H:48])([H:49])[H:50])[N:13]([H:35])[C:6](=[O:1])[C:14]([H:36])([H:37])[H:38].[H:55][C@@:21]([C:7](=[O:2])[O:5][H:30])([C:25]([H:62])([H:63])[C:24]([H:60])([H:61])[C:20]([H:53... | [
2.321233034133911,
1.138645052909851,
-2.243699073791504,
-5.593810081481934,
-3.899229049682617,
-2.983001947402954,
4.305807113647461,
-1.457927942276001,
1.1452430486679077,
-3.8654799461364746,
-1.4095079898834229,
1.2153129577636719,
-5.643194198608398,
-1.7262639999389648,
-3.62116... | [
-829681.125
] | [
3.2171549797058105,
4.887702941894531,
3.8193767070770264,
1.1432808637619019,
30.83873748779297,
-8.467366218566895,
-6.834463119506836,
5.307749271392822,
-1.9857141971588135,
14.08647346496582,
-15.021913528442383,
-12.512521743774414,
13.760383605957031,
-13.007534980773926,
2.694941... |
[H:67][C@@:28]([C:8](=[O:3])[N:10]([H:31])[C:15]([H:39])([H:40])[H:41])([C:27]([H:65])([H:66])[C:26]([H:64])([C:17]([H:45])([H:46])[H:47])[C:18]([H:48])([H:49])[H:50])[N:13]([H:35])[C:6](=[O:1])[C:14]([H:36])([H:37])[H:38].[H:55][C@@:21]([C:7](=[O:2])[O:5][H:30])([C:25]([H:62])([H:63])[C:24]([H:60])([H:61])[C:20]([H:53... | [
2.9586539268493652,
-1.121006965637207,
2.2176411151885986,
-5.72772216796875,
3.3747758865356445,
2.778709888458252,
4.112521171569824,
1.4902100563049316,
-1.3459440469741821,
-3.5082499980926514,
1.7391669750213623,
-1.241631031036377,
-5.819896221160889,
1.6318459510803223,
4.2189111... | [
-829678.9375
] | [
3.225057363510132,
-3.7873144149780273,
-5.314919948577881,
2.174204111099243,
-23.50840950012207,
20.082454681396484,
-6.023397922515869,
-6.843358993530273,
3.0024774074554443,
14.281920433044434,
9.682411193847656,
16.298372268676758,
12.403894424438477,
10.770740509033203,
-6.2207412... |
[H:39][C@@:22]([C:13](=[O:5])[N:15]([H:27])[C:19]([H:33])([H:34])[H:35])([C:21]([H:37])([H:38])[C:12](=[O:6])[O-:4])[N:17]([H:29])[C:10](=[O:2])[C:18]([H:30])([H:31])[H:32].[H:36][C@:20]([C:11](=[O:3])[O:7][H:23])([N:16]([H:28])[C:9](=[O:1])[N:14]([H:25])[H:26])[O:8][H:24] | [
3.860405921936035,
-2.251753091812134,
1.5453330278396606,
-3.105771064758301,
3.870697021484375,
-0.7390940189361572,
4.511387825012207,
-5.250300884246826,
2.6874349117279053,
0.38134700059890747,
-0.5375810265541077,
-0.6209620237350464,
-2.872359037399292,
0.29759499430656433,
-1.503... | [
-760769.0625
] | [
28.389616012573242,
-12.348733901977539,
32.887939453125,
0.47448021173477173,
-9.169463157653809,
0.24038489162921906,
-31.754674911499023,
10.619723320007324,
36.566558837890625,
-4.348979473114014,
11.273029327392578,
-22.984153747558594,
18.02969741821289,
14.383867263793945,
-7.0404... |
[H:56][C@:27]1([C@@:26]([C@:25]([C@@:24]([O:6][C@:22]1([H:50])[O:5][H:31])([H:53])[C:21]([H:48])([H:49])[O:11][P:30](=[O:4])([O:9][H:34])[O:10][H:35])([H:54])[O:7][H:32])([H:55])[O:8][H:33])[N:17]([H:39])[H:40].[H:59][C@@:29]([C:14](=[O:3])[N:16]([H:38])[C:20]([H:45])([H:46])[H:47])([C:28]([H:57])([H:58])[C:23]([H:51])... | [
3.475019931793213,
3.9480020999908447,
1.8736079931259155,
4.745351791381836,
-2.3676419258117676,
2.080579996109009,
3.995734930038452,
0.9983050227165222,
-0.33053499460220337,
-0.3280479907989502,
2.8058669567108154,
-2.110563039779663,
-5.734714984893799,
-1.9933249950408936,
-2.8547... | [
-1216787.125
] | [
2.145233154296875,
-9.695124626159668,
-0.6793319582939148,
9.653624534606934,
-4.672544002532959,
19.00607681274414,
-3.826369285583496,
2.3855042457580566,
1.9140657186508179,
-6.7671380043029785,
3.1026153564453125,
-11.266575813293457,
1.9637445211410522,
-10.44737720489502,
6.980005... |
[H:39][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:41])[H:43])[N:20]2[C:10](=[C:11]([N:4]=[N:5]2)[C:30]([H:63])([H:64])[C@@:34]3([C@@:33]([C:29]([C:8](=[O:2])[N:23]3[H:48])([H:61])[H:62])([H:69])[O:6][H:37])[C:28]([H:58])([H:59])[H:60])[H:38])[H:42])[H:40].[H:72][C@@:36]([C:9](=[O:3])[N:21]([H:46])[C:27]([H:55])([H:56]... | [
-5.834564208984375,
-3.6731948852539062,
-1.4409780502319336,
3.892225980758667,
-1.259013056755066,
0.16150300204753876,
-3.8258190155029297,
-1.023231029510498,
-5.339323997497559,
1.2083829641342163,
1.058771014213562,
3.6724729537963867,
0.3392220139503479,
1.9749950170516968,
3.4386... | [
-1061537.375
] | [
-0.6159178018569946,
1.1563628911972046,
4.332651138305664,
9.03365421295166,
-4.4680562019348145,
-26.973812103271484,
3.2636711597442627,
5.088525295257568,
7.543668270111084,
17.934846878051758,
10.823026657104492,
4.501481056213379,
-4.962287425994873,
22.704357147216797,
-3.99561214... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C:33]([H:60])([H:61])[C:32]([H:... | [
-5.709139823913574,
0.5864260196685791,
-1.1228070259094238,
-3.1442370414733887,
-1.3843400478363037,
1.241752028465271,
3.1193089485168457,
0.3390269875526428,
-4.558413028717041,
2.6758739948272705,
-1.8126970529556274,
-4.361496925354004,
1.055853009223938,
-0.32929399609565735,
-4.1... | [
-1293124.375
] | [
7.144493579864502,
-0.7270838022232056,
6.150035381317139,
5.007406711578369,
4.677262306213379,
-11.16148567199707,
-16.295801162719727,
-13.596601486206055,
-2.7480785846710205,
-8.696194648742676,
23.101350784301758,
1.4929498434066772,
14.689947128295898,
-3.3827288150787354,
-12.973... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C@@:33]([H:61])([C:31]([H:56])(... | [
2.128757953643799,
2.614068031311035,
-3.9143519401550293,
-0.5977110266685486,
-0.77251797914505,
-3.862802028656006,
1.9836779832839966,
-2.52797794342041,
-2.71401309967041,
3.3769609928131104,
-3.851569890975952,
-1.6235049962997437,
1.386597990989685,
-4.599784851074219,
-2.18289804... | [
-1293128.375
] | [
1.7767333984375,
-8.20500659942627,
-1.2920575141906738,
2.1021690368652344,
5.639247894287109,
8.64967155456543,
6.242577075958252,
-21.707237243652344,
2.3620097637176514,
-18.68663215637207,
5.317578315734863,
-9.283918380737305,
13.232841491699219,
16.200027465820312,
-5.164786815643... |
[H:39][C@@:22]([C:13](=[O:5])[N:15]([H:27])[C:19]([H:33])([H:34])[H:35])([C:21]([H:37])([H:38])[C:12](=[O:6])[O-:4])[N:17]([H:29])[C:10](=[O:2])[C:18]([H:30])([H:31])[H:32].[H:36][C@:20]([C:11](=[O:3])[O:7][H:23])([N:16]([H:28])[C:9](=[O:1])[N:14]([H:25])[H:26])[O:8][H:24] | [
3.8558599948883057,
1.4642930030822754,
1.7105580568313599,
-2.169264078140259,
-5.778868198394775,
-0.8671540021896362,
4.907894134521484,
4.8132429122924805,
1.2223800420761108,
-0.14405199885368347,
-0.02315800078213215,
0.9602289795875549,
-3.887360095977783,
-1.962581992149353,
-0.4... | [
-760783.25
] | [
45.66835021972656,
6.382472038269043,
-4.689231872558594,
-1.4366388320922852,
-13.315043449401855,
2.0332977771759033,
0.6864563822746277,
-15.653847694396973,
-47.00678634643555,
-13.846675872802734,
-7.348796367645264,
24.641456604003906,
2.7578392028808594,
-6.393616199493408,
-0.085... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C@@:33]([H:61])([C:31]([H:56])(... | [
0.22819000482559204,
-3.2152090072631836,
0.47088301181793213,
3.0646610260009766,
0.6153619885444641,
0.8285449743270874,
-3.379239082336426,
2.6503779888153076,
-8.037741661071777,
-3.842345952987671,
0.5027030110359192,
-7.839465141296387,
-5.45732307434082,
1.9985779523849487,
-7.636... | [
-1293118.5
] | [
-0.8779688477516174,
-0.3641146421432495,
-4.953713893890381,
0.5535602569580078,
-10.524216651916504,
-3.0982847213745117,
-15.778059959411621,
-13.31204605102539,
-3.340099811553955,
-8.218130111694336,
23.295597076416016,
1.4067797660827637,
16.479286193847656,
-3.6583385467529297,
-1... |
[H:39][c:13]1[c:14]([c:16]([c:18]([c:17]([c:15]1[H:41])[H:43])[N:20]2[C:10](=[C:11]([N:4]=[N:5]2)[C:30]([H:63])([H:64])[C@@:34]3([C@@:33]([C:29]([C:8](=[O:2])[N:23]3[H:48])([H:61])[H:62])([H:69])[O:6][H:37])[C:28]([H:58])([H:59])[H:60])[H:38])[H:42])[H:40].[H:72][C@@:36]([C:9](=[O:3])[N:21]([H:46])[C:27]([H:55])([H:56]... | [
6.8309760093688965,
-1.3753559589385986,
-6.938510894775391,
-1.138038992881775,
-0.0023539999965578318,
1.1361379623413086,
1.8660759925842285,
-1.9428600072860718,
-6.672511100769043,
-4.1454691886901855,
2.3824360370635986,
4.657209873199463,
-5.019496917724609,
3.2966740131378174,
4.... | [
-1061530.125
] | [
-3.267387628555298,
1.286681056022644,
-0.7049385905265808,
-2.0592079162597656,
0.7381392121315002,
-21.81783103942871,
5.605018138885498,
13.42100715637207,
4.599206924438477,
15.999802589416504,
11.895758628845215,
3.3651418685913086,
-5.380898952484131,
21.50604248046875,
-4.58259010... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C:33]([H:60])([H:61])[C:32]([H:... | [
-0.5354660153388977,
2.311548948287964,
-6.77876091003418,
-2.899588108062744,
3.6712958812713623,
-5.186707019805908,
2.3364291191101074,
-0.6361749768257141,
-0.6319050192832947,
1.9207199811935425,
-2.7925031185150146,
-0.43922701478004456,
0.27603599429130554,
-1.3353420495986938,
-0... | [
-1293110
] | [
-9.926673889160156,
-4.216575622558594,
6.855605125427246,
0.6032639145851135,
-12.944293975830078,
8.737516403198242,
-15.706315994262695,
-13.622234344482422,
-2.4842915534973145,
-8.292701721191406,
22.159040451049805,
1.6312878131866455,
16.12624168395996,
-3.0372493267059326,
-11.99... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C@@:33]([H:61])([C:31]([H:56])(... | [
3.042840003967285,
0.3607270121574402,
1.3407520055770874,
-0.558118999004364,
3.205338954925537,
0.005553999915719032,
0.10206600278615952,
-4.681993007659912,
-7.538440227508545,
1.5735570192337036,
-5.927865982055664,
-6.454761028289795,
-0.40299099683761597,
-6.75587797164917,
-6.954... | [
-1293118.625
] | [
1.4010190963745117,
-1.9998290538787842,
-4.40583610534668,
10.275482177734375,
-0.49256277084350586,
0.742186427116394,
7.462430953979492,
-18.99482536315918,
0.1889771819114685,
-21.05350685119629,
5.173928260803223,
-9.441417694091797,
12.553543090820312,
14.167210578918457,
-6.738823... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C:33]([H:60])([H:61])[C:32]([H:... | [
0.3096269965171814,
-6.109224796295166,
-2.1323909759521484,
0.3443540036678314,
-2.8624889850616455,
2.0896029472351074,
1.8703210353851318,
2.4126229286193848,
-4.927099227905273,
3.3608670234680176,
1.1876319646835327,
-3.843496084213257,
1.3858909606933594,
0.34007999300956726,
-4.31... | [
-1293122.625
] | [
1.4555467367172241,
-3.343548059463501,
-6.8077569007873535,
4.896894454956055,
2.7233269214630127,
-9.910557746887207,
7.468811988830566,
-20.13304901123047,
1.0114246606826782,
-21.16607093811035,
4.857184410095215,
-9.284823417663574,
11.982343673706055,
13.591999053955078,
-7.6334443... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:25]([H:54])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C:27]([H:56])([H:57])[C:26]([H:55])([C:23]([H:48])([H:49])[H:... | [
5.115445137023926,
-0.6604710221290588,
1.077402949333191,
1.0099680423736572,
-3.4536149501800537,
-0.11089300364255905,
-5.697720050811768,
1.8450490236282349,
-2.779552936553955,
-5.4830641746521,
2.656877040863037,
-1.806465983390808,
-4.9253411293029785,
0.7215049862861633,
-2.67524... | [
-1016066.5
] | [
-7.0423455238342285,
-2.5047054290771484,
2.125894784927368,
-2.03090238571167,
9.311746597290039,
2.532951593399048,
8.175368309020996,
5.306212425231934,
7.2148661613464355,
-2.073491096496582,
-19.53934669494629,
-2.8796489238739014,
-8.62908935546875,
9.101800918579102,
-8.0581092834... |
[H:30][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:32])[C:21]([H:41])([H:42])[H:43])[C:22]([H:44])([H:45])[S:5][C:9]2=[N:4][N:3]=[C:8]([N:17]2[N:16]([H:34])[H:35])[H:29])[H:33])[H:31].[H:58][C@@:28]([C:7](=[O:2])[N:18]([H:36])[C:23]([H:46])([H:47])[H:48])([C:27]([H:56])([H:57])[C:26]([H:55])([C:24]([H:49])([H:50])[H:51... | [
0.6663370132446289,
1.3476500511169434,
6.065096855163574,
-3.1037890911102295,
-1.8257449865341187,
4.182025909423828,
-2.213862895965576,
2.275547981262207,
-3.0573480129241943,
-1.0987550020217896,
1.825078010559082,
-3.7181389331817627,
-0.025702999904751778,
-0.5654190182685852,
-4.... | [
-1016058.1875
] | [
6.947015285491943,
2.002007484436035,
1.1063212156295776,
-3.1331088542938232,
7.569886684417725,
-6.17218542098999,
-12.4158935546875,
-14.655741691589355,
2.408433437347412,
6.811796188354492,
-10.461889266967773,
-1.7378586530685425,
-5.586451530456543,
7.128671169281006,
4.8049907684... |
[H:30][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:32])[C:21]([H:41])([H:42])[H:43])[C:22]([H:44])([H:45])[S:5][C:9]2=[N:4][N:3]=[C:8]([N:17]2[N:16]([H:34])[H:35])[H:29])[H:33])[H:31].[H:58][C@@:28]([C:7](=[O:2])[N:18]([H:36])[C:23]([H:46])([H:47])[H:48])([C:27]([H:56])([H:57])[C:26]([H:55])([C:24]([H:49])([H:50])[H:51... | [
-0.38344499468803406,
-4.877352237701416,
-2.0328919887542725,
0.505046010017395,
-4.68446683883667,
2.845093011856079,
-4.090123176574707,
5.847609996795654,
-0.10232099890708923,
-2.9798479080200195,
5.390230178833008,
-0.7649279832839966,
-1.8708930015563965,
3.007858991622925,
-1.614... | [
-1016056.3125
] | [
1.1248034238815308,
0.3529667556285858,
-8.458121299743652,
0.20882545411586761,
10.770024299621582,
-1.4593199491500854,
-13.8885498046875,
-14.465559005737305,
5.887836456298828,
5.914831638336182,
-13.61139965057373,
-4.425868511199951,
-5.735937118530273,
5.246245384216309,
6.1169261... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:24]([H:51])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C@@:27]([H:57])([C:25]([H:52])([H:53])[H:54])[C:26]([H:55])([... | [
-2.1879940032958984,
-2.0618669986724854,
5.329697132110596,
0.25245100259780884,
-3.617455005645752,
1.5234800577163696,
0.060086000710725784,
2.9796841144561768,
-3.641244888305664,
0.2811329960823059,
3.7885570526123047,
-2.6675589084625244,
0.8001779913902283,
1.8364160060882568,
-3.... | [
-1016061.9375
] | [
3.20367693901062,
1.2341301441192627,
3.8544745445251465,
-5.165555000305176,
7.510300159454346,
4.735813617706299,
7.64471435546875,
4.726505756378174,
6.392343997955322,
-2.333406448364258,
-19.322656631469727,
-1.926534652709961,
-8.951950073242188,
9.980419158935547,
-7.8727893829345... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:25]([H:54])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C:27]([H:56])([H:57])[C:26]([H:55])([C:23]([H:48])([H:49])[H:... | [
-0.430664986371994,
-3.1890199184417725,
4.060884952545166,
-2.5704920291900635,
1.2048959732055664,
6.20735502243042,
-0.5590940117835999,
0.9451659917831421,
-6.627401828765869,
-0.34169501066207886,
1.7573059797286987,
-5.655223846435547,
0.19471900165081024,
-0.18954099714756012,
-6.... | [
-1016060.125
] | [
4.702571392059326,
-6.585541248321533,
-4.168111324310303,
8.695282936096191,
0.31214842200279236,
-5.196583271026611,
8.070369720458984,
5.452859401702881,
6.637144565582275,
-2.368683338165283,
-19.62268829345703,
-2.602651834487915,
-8.741813659667969,
10.024591445922852,
-7.728871822... |
[H:36][c:14]1[c:15]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:11]([N:23]2[H:41])[C:27]([H:47])([H:48])[H:49])[c:13]3[c:19]([c:18]([c:22]([c:12]([n:7]3)[H:35])[C:28]([F:3])([F:4])[F:5])[H:40])[Cl:6])[H:39])[H:37].[H:62][C@@:34]([C:9](=[O:2])[N:24]([H:42])[C:29]([H:50])([H:51])[H:52])([C@@:33]([H:61])([C:31]([H:56])(... | [
3.989061117172241,
2.2968339920043945,
-2.0593080520629883,
-0.06495200097560883,
1.4709399938583374,
-3.7968289852142334,
-2.176111936569214,
-0.824862003326416,
-3.849463939666748,
-2.6627449989318848,
-2.958146095275879,
-3.628582000732422,
-4.26005220413208,
-1.4441009759902954,
-3.4... | [
-1293127
] | [
-4.199115753173828,
6.966613292694092,
-2.110130548477173,
0.9202587604522705,
-3.096735954284668,
10.514760971069336,
-17.639780044555664,
-14.389900207519531,
-0.14749360084533691,
-8.115100860595703,
19.642099380493164,
1.6724523305892944,
15.725550651550293,
-4.289616107940674,
-10.6... |
[H:34][c:16]1[c:18]([c:21]([c:19]([c:20]([c:17]1[H:35])[C:27]([F:5])([F:6])[F:7])[H:37])[C:28]([H:46])([H:47])[S:10]/[C:14](=[N:8]/[H:32])/[N:23]([H:40])/[C:15](=[N:9]/[H:33])/[N:22]([H:38])[H:39])[H:36].[H:53][C@@:31]([C:13](=[O:3])[N:24]([H:41])[C:29]([H:48])([H:49])[H:50])([C:30]([H:51])([H:52])[C:12](=[O:2])[O-:4])... | [
0.9172520041465759,
-6.798373222351074,
-2.101814031600952,
-0.8751609921455383,
-3.5196468830108643,
2.1967859268188477,
-1.0262730121612549,
-3.9455718994140625,
-1.3307960033416748,
0.6077550053596497,
-1.9290740489959717,
1.8614189624786377,
2.680609941482544,
7.648209095001221,
-0.0... | [
-1247754.125
] | [
-2.574474334716797,
5.756496906280518,
4.746522426605225,
0.1081622913479805,
-20.570585250854492,
-3.2172415256500244,
8.560192108154297,
-6.7263007164001465,
11.230082511901855,
24.747657775878906,
1.3233845233917236,
-10.093632698059082,
-16.96624755859375,
12.499882698059082,
7.04002... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:25]([H:54])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C:27]([H:56])([H:57])[C:26]([H:55])([C:23]([H:48])([H:49])[H:... | [
5.850098133087158,
-3.6337010860443115,
-4.024758815765381,
5.022113800048828,
0.7204899787902832,
-0.5902010202407837,
-7.249680042266846,
1.4190980195999146,
0.4762920141220093,
-7.036786079406738,
2.2264819145202637,
1.4536279439926147,
-6.498179912567139,
0.2830739915370941,
0.592733... | [
-1016060.25
] | [
2.8322043418884277,
-8.833321571350098,
-1.1538476943969727,
-3.1082682609558105,
-2.353740930557251,
-9.02991008758545,
8.663792610168457,
5.089082717895508,
7.41595983505249,
-2.1352391242980957,
-18.707935333251953,
-2.4975216388702393,
-8.757890701293945,
9.544380187988281,
-7.383861... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:25]([H:54])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C:27]([H:56])([H:57])[C:26]([H:55])([C:23]([H:48])([H:49])[H:... | [
2.782572031021118,
3.4798200130462646,
-0.6998569965362549,
-1.7053669691085815,
6.086297988891602,
-0.5579850077629089,
-1.9136439561843872,
-3.6282119750976562,
-1.2392239570617676,
-1.6803350448608398,
-2.8122129440307617,
-0.2738650143146515,
-1.1764650344848633,
-4.773621082305908,
... | [
-1016063.6875
] | [
7.298985958099365,
-4.466675758361816,
-2.3758044242858887,
0.6602023243904114,
-6.921579360961914,
-10.172176361083984,
8.48424243927002,
4.257530212402344,
5.3070068359375,
-1.489305853843689,
-19.629470825195312,
-1.8154563903808594,
-9.567707061767578,
10.418216705322266,
-8.05594444... |
[H:34][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:36])/[C:13](=[N:7]/[O:9][C:27]([H:52])([H:53])[C:28]([H:54])([H:55])[C:11](=[O:2])[O:8][H:32])/[H:33])[C:23]([F:4])([F:5])[F:6])[H:37])[H:35].[H:59][C@@:31]([C:12](=[O:3])[N:20]([H:38])[C:24]([H:43])([H:44])[H:45])([C:30]([H:57])([H:58])[C:29]([H:56])([C:25]([H:46])([H... | [
-0.24838800728321075,
-4.256443023681641,
-0.4058670103549957,
5.511061191558838,
-0.31796199083328247,
6.711780071258545,
-2.4845330715179443,
-2.2725489139556885,
-3.7206599712371826,
1.492216944694519,
3.9206769466400146,
0.2546960115432739,
1.9917939901351929,
3.9608139991760254,
-1.... | [
-1015927.5
] | [
5.34604549407959,
-2.27160382270813,
-0.7291340827941895,
-23.329814910888672,
-6.472881317138672,
14.457036018371582,
-5.912622451782227,
4.0595526695251465,
12.235616683959961,
16.755199432373047,
-0.792279064655304,
-9.885477066040039,
11.187119483947754,
-6.199146270751953,
18.843664... |
[H:30][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:32])[C:21]([H:41])([H:42])[H:43])[C:22]([H:44])([H:45])[S:5][C:9]2=[N:4][N:3]=[C:8]([N:17]2[N:16]([H:34])[H:35])[H:29])[H:33])[H:31].[H:58][C@@:28]([C:7](=[O:2])[N:18]([H:36])[C:23]([H:46])([H:47])[H:48])([C:27]([H:56])([H:57])[C:26]([H:55])([C:24]([H:49])([H:50])[H:51... | [
4.73329496383667,
-4.5861921310424805,
-1.8703800439834595,
5.289780139923096,
-0.7542610168457031,
-2.2581210136413574,
-8.292206764221191,
5.038663864135742,
0.3677879869937897,
-7.180861949920654,
4.57321310043335,
-0.28713300824165344,
-6.091001987457275,
2.1853981018066406,
-1.14740... | [
-1016054.625
] | [
-1.3664132356643677,
10.23983383178711,
2.7128098011016846,
-12.347832679748535,
-4.3072991371154785,
6.452319145202637,
-14.296319961547852,
-14.261455535888672,
4.533216953277588,
5.961664199829102,
-13.296107292175293,
-3.7424986362457275,
-6.399473190307617,
5.038527488708496,
5.9311... |
[H:34][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:36])/[C:13](=[N:7]/[O:9][C:27]([H:52])([H:53])[C:28]([H:54])([H:55])[C:11](=[O:2])[O:8][H:32])/[H:33])[C:23]([F:4])([F:5])[F:6])[H:37])[H:35].[H:59][C@@:31]([C:12](=[O:3])[N:20]([H:38])[C:24]([H:43])([H:44])[H:45])([C:30]([H:57])([H:58])[C:29]([H:56])([C:25]([H:46])([H... | [
2.0726099014282227,
-4.606226921081543,
-1.2011300325393677,
-4.5509867668151855,
-0.34894099831581116,
-4.579726219177246,
4.062994956970215,
-2.2983338832855225,
2.153470993041992,
-1.7213560342788696,
3.9189250469207764,
2.5852599143981934,
-2.7117230892181396,
4.312627792358398,
4.49... | [
-1015926.4375
] | [
-3.5873992443084717,
-2.2891576290130615,
1.3498616218566895,
-24.75584602355957,
1.1672166585922241,
10.155826568603516,
-5.760468482971191,
0.736530065536499,
-9.739435195922852,
-18.344064712524414,
5.971761703491211,
6.746974468231201,
-3.55110239982605,
-8.293145179748535,
-22.64227... |
[H:34][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:36])/[C:13](=[N:7]/[O:9][C:27]([H:52])([H:53])[C:28]([H:54])([H:55])[C:11](=[O:2])[O:8][H:32])/[H:33])[C:23]([F:4])([F:5])[F:6])[H:37])[H:35].[H:59][C@@:31]([C:12](=[O:3])[N:20]([H:38])[C:24]([H:43])([H:44])[H:45])([C:30]([H:57])([H:58])[C:29]([H:56])([C:25]([H:46])([H... | [
-2.733872890472412,
-4.268610000610352,
0.9519309997558594,
6.417181968688965,
-0.7898269891738892,
4.06105899810791,
-4.293885231018066,
-1.682600975036621,
-2.253520965576172,
2.4182701110839844,
3.4748001098632812,
-2.361893892288208,
2.907494068145752,
3.5237669944763184,
-4.48001909... | [
-1015921.5
] | [
3.04551100730896,
-2.2485716342926025,
-1.4483487606048584,
-23.203989028930664,
-6.623847007751465,
14.251180648803711,
5.206417083740234,
0.2049596756696701,
9.891034126281738,
17.152212142944336,
-0.6461740136146545,
-9.997817993164062,
11.417437553405762,
-6.581621170043945,
19.54635... |
[H:29][c:10]1[c:11]([c:13]([c:15]([c:14]([c:12]1[H:31])[H:33])[N:16]2[C:9](=[N:5][N:3]=[N:4]2)[S:6][C:25]([H:54])([C:21]([H:42])([H:43])[H:44])[C:22]([H:45])([H:46])[H:47])[H:32])[H:30].[H:58][C@@:28]([C:8](=[O:2])[N:17]([H:34])[C:20]([H:39])([H:40])[H:41])([C:27]([H:56])([H:57])[C:26]([H:55])([C:23]([H:48])([H:49])[H:... | [
-0.20295199751853943,
4.740818977355957,
-3.727587938308716,
2.9271509647369385,
0.8363360166549683,
-5.02219820022583,
-4.3662872314453125,
-0.6586419939994812,
2.3003780841827393,
-4.1573967933654785,
0.1437229961156845,
3.2824769020080566,
-3.6119298934936523,
-1.7935210466384888,
2.4... | [
-1016059.0625
] | [
-3.378303289413452,
5.398510932922363,
3.3384430408477783,
-0.42374128103256226,
4.581844329833984,
11.592188835144043,
8.198648452758789,
5.160887718200684,
7.132524013519287,
-2.2429864406585693,
-19.301054000854492,
-2.9121108055114746,
-8.500499725341797,
9.387216567993164,
-7.684298... |
[H:40][c:16]1[c:15]([c:17]([c:20]([c:21]([c:18]1[H:42])[c:24]2[c:27]3[c:25]([c:22]([c:19]([c:23]([c:26]3[n:9][c:12]-4[n:6][n:7][c:14]([c:13]4[n:8]2)[C:32]([H:51])([H:52])[H:53])[H:44])[H:43])[N+:30](=[O:3])[O-:4])[H:45])[Cl:5])[H:41])[H:39].[H:66][C@@:38]([C:11](=[O:2])[N:28]([H:46])[C:33]([H:54])([H:55])[H:56])([C:37]... | [
-0.9731889963150024,
3.69500994682312,
-3.2651190757751465,
1.8998759984970093,
0.24145099520683289,
-2.0569961071014404,
0.6275119781494141,
-6.863342761993408,
1.5034890174865723,
2.345211982727051,
-6.524153232574463,
0.21107999980449677,
-2.3656790256500244,
-2.2048120498657227,
4.21... | [
-1350315.75
] | [
-4.197539806365967,
-0.8206771016120911,
1.4316785335540771,
-3.737633228302002,
5.413248062133789,
1.391876459121704,
13.192804336547852,
22.74549102783203,
-20.83156967163086,
-29.842782974243164,
16.121746063232422,
10.5161771774292,
-3.013824701309204,
-8.644241333007812,
-6.35877418... |
[H:24][C:8]1=[C:9]([N:15]([C:10](=[N+:12]1[H:28])[H:25])[H:31])[C:21]([H:45])([H:46])[C@@:22]([H:47])([C:6](=[O:2])[N:13]([H:29])[C:17]([H:35])([H:36])[H:37])[N:14]([H:30])[C:5](=[O:1])[C:16]([H:32])([H:33])[H:34].[H:38][C:18]([H:39])([H:40])[C:20]([H:44])([C:19]([H:41])([H:42])[H:43])[S:4]/[C:7](=[N:3]/[H:23])/[N:11](... | [
-1.75804603099823,
-0.4341540038585663,
-3.646277904510498,
-0.021849000826478004,
-3.300942897796631,
-0.6524069905281067,
3.5338680744171143,
2.900744915008545,
2.4821090698242188,
2.0973219871520996,
1.125586986541748,
3.9059300422668457,
-1.0271079540252686,
0.3278760015964508,
-3.03... | [
-870595.9375
] | [
-6.730806827545166,
-10.72126293182373,
2.568059206008911,
-5.914532661437988,
9.005773544311523,
2.953467607498169,
-18.639938354492188,
-43.62202835083008,
-25.90630340576172,
-6.07537841796875,
-4.805163860321045,
-3.153432607650757,
-12.503007888793945,
10.532509803771973,
-27.894161... |
[H:24][C:8]1=[C:9]([N:15]([C:10](=[N+:12]1[H:28])[H:25])[H:31])[C:21]([H:45])([H:46])[C@@:22]([H:47])([C:6](=[O:2])[N:13]([H:29])[C:17]([H:35])([H:36])[H:37])[N:14]([H:30])[C:5](=[O:1])[C:16]([H:32])([H:33])[H:34].[H:38][C:18]([H:39])([H:40])[C:20]([H:44])([C:19]([H:41])([H:42])[H:43])[S:4]/[C:7](=[N:3]/[H:23])/[N:11](... | [
0.44878900051116943,
-1.293107032775879,
1.6419249773025513,
3.2901649475097656,
1.359792947769165,
1.0363490581512451,
-1.3536490201950073,
-4.504979133605957,
-2.339087963104248,
0.5459060072898865,
-3.0439260005950928,
-3.5829238891601562,
-0.34228798747062683,
-0.4728440046310425,
2.... | [
-870585.1875
] | [
3.5808629989624023,
11.597522735595703,
-3.7902493476867676,
-10.562637329101562,
0.26002684235572815,
-11.674589157104492,
31.224706649780273,
34.01059341430664,
32.95127868652344,
6.128834247589111,
-0.8239345550537109,
3.117553234100342,
2.956925392150879,
-51.81730270385742,
4.463598... |
[H:34][c:14]1[c:15]([c:17]([c:19]([c:18]([c:16]1[H:36])/[C:13](=[N:7]/[O:9][C:27]([H:52])([H:53])[C:28]([H:54])([H:55])[C:11](=[O:2])[O:8][H:32])/[H:33])[C:23]([F:4])([F:5])[F:6])[H:37])[H:35].[H:59][C@@:31]([C:12](=[O:3])[N:20]([H:38])[C:24]([H:43])([H:44])[H:45])([C:30]([H:57])([H:58])[C:29]([H:56])([C:25]([H:46])([H... | [
-0.8450070023536682,
-3.599147081375122,
0.6241919994354248,
-3.282072067260742,
0.0013370000524446368,
-7.411305904388428,
3.0105769634246826,
-2.1141700744628906,
3.388468027114868,
-0.4153890013694763,
4.241508960723877,
-0.24786700308322906,
-1.384408950805664,
4.623968124389648,
1.6... | [
-1015930.9375
] | [
-6.557412624359131,
-2.868161916732788,
-7.601085662841797,
-25.21116828918457,
1.4184364080429077,
9.953457832336426,
4.4542341232299805,
1.1032843589782715,
-13.0746488571167,
-17.566484451293945,
6.605106353759766,
6.645547389984131,
-3.560988664627075,
-8.008216857910156,
-22.6534919... |
[H:46][C@@:22]1([C:24]([C:25]([C:23]([C:21]([N:15]1[C:11](=[O:3])[C@:26]([H:53])([C:19]([H:39])([H:40])[H:41])[C:20]([H:42])([H:43])[S:8][H:30])([H:44])[H:45])([H:47])[H:48])([H:51])[H:52])([H:49])[H:50])[C:10](=[O:2])[O:7][H:29].[H:56][C@@:28]([C:13](=[O:5])[N:14]([H:31])[C:18]([H:36])([H:37])[H:38])([C:27]([H:54])([H... | [
5.651092052459717,
-2.4163930416107178,
1.1165549755096436,
-4.315810203552246,
2.3302090167999268,
-2.6982150077819824,
-0.5949820280075073,
2.890697956085205,
-2.4308419227600098,
0.8549460172653198,
-2.7255449295043945,
-0.00989800039678812,
3.111254930496216,
-4.859870910644531,
3.13... | [
-1100598.625
] | [
2.2697160243988037,
-2.596865177154541,
5.74846887588501,
-10.542121887207031,
32.0550422668457,
13.493163108825684,
-7.115358829498291,
-6.9430460929870605,
5.952718257904053,
15.270401954650879,
-5.292275428771973,
-8.410487174987793,
-4.019528865814209,
5.801924705505371,
-4.307125091... |
[H:40][c:16]1[c:15]([c:17]([c:20]([c:21]([c:18]1[H:42])[c:24]2[c:27]3[c:25]([c:22]([c:19]([c:23]([c:26]3[n:9][c:12]-4[n:6][n:7][c:14]([c:13]4[n:8]2)[C:32]([H:51])([H:52])[H:53])[H:44])[H:43])[N+:30](=[O:3])[O-:4])[H:45])[Cl:5])[H:41])[H:39].[H:66][C@@:38]([C:11](=[O:2])[N:28]([H:46])[C:33]([H:54])([H:55])[H:56])([C:37]... | [
1.4406800270080566,
1.6298249959945679,
5.103635787963867,
4.058348178863525,
4.105143070220947,
1.2548199892044067,
0.6988440155982971,
-6.002319812774658,
-1.3689240217208862,
2.419274091720581,
-5.662834167480469,
-2.657618999481201,
-2.3560049533843994,
-1.3173350095748901,
1.3362330... | [
-1350319.5
] | [
-3.3843142986297607,
-5.426368236541748,
5.203490734100342,
0.2501169443130493,
-11.854534149169922,
0.1679905205965042,
12.967804908752441,
23.339454650878906,
-20.84917449951172,
-30.368011474609375,
16.82206916809082,
10.612906455993652,
-3.1520345211029053,
-8.746450424194336,
-6.049... |
[H:48][C:23]1([C:21]([N:15]([C:22]([C:24]([C:26]1([H:53])[C:11](=[O:3])[O:7][H:29])([H:50])[H:51])([H:46])[H:47])[C:10](=[O:2])[C@:25]([H:52])([C:19]([H:39])([H:40])[H:41])[C:20]([H:42])([H:43])[S:8][H:30])([H:44])[H:45])[H:49].[H:56][C@@:28]([C:13](=[O:5])[N:14]([H:31])[C:18]([H:36])([H:37])[H:38])([C:27]([H:54])([H:5... | [
4.562399864196777,
-1.142604947090149,
-1.6027569770812988,
-1.0298099517822266,
3.0588290691375732,
-2.6381449699401855,
-6.728583812713623,
2.6886448860168457,
0.17001299560070038,
0.82573401927948,
-2.5053980350494385,
-0.33839601278305054,
2.7205541133880615,
-4.487443923950195,
2.62... | [
-1100582.125
] | [
5.6279802322387695,
12.041594505310059,
-9.87502670288086,
-4.526313304901123,
-6.3961405754089355,
6.67155122756958,
5.875704288482666,
1.2900452613830566,
29.779306411743164,
21.73387336730957,
-9.501399040222168,
-0.3544691801071167,
1.1877906322479248,
12.572259902954102,
-11.3432559... |
[H:53][C@@:26]1([C:24]([C:23]([C:21]([N:15]([C:22]1([H:46])[H:47])[C:10](=[O:2])[C@:25]([H:52])([C:19]([H:39])([H:40])[H:41])[C:20]([H:42])([H:43])[S:8][H:30])([H:44])[H:45])([H:48])[H:49])([H:50])[H:51])[C:11](=[O:3])[O:7][H:29].[H:56][C@@:28]([C:13](=[O:5])[N:14]([H:31])[C:18]([H:36])([H:37])[H:38])([C:27]([H:54])([H... | [
5.943041801452637,
-2.040024995803833,
0.8593659996986389,
-1.0970770120620728,
2.940335988998413,
-2.485276937484741,
-5.299962043762207,
2.8778419494628906,
-2.036487102508545,
1.1745400428771973,
-2.5187580585479736,
-0.36418500542640686,
3.4328958988189697,
-4.74544095993042,
2.73943... | [
-1100599.5
] | [
3.938786506652832,
-2.198279857635498,
6.612585067749023,
-6.816129207611084,
-7.654229164123535,
8.66586971282959,
-12.793642044067383,
-2.3070859909057617,
28.679094314575195,
14.957222938537598,
-4.56760835647583,
-8.080256462097168,
-3.9536683559417725,
5.631179332733154,
-3.78122758... |
[H:40][c:16]1[c:15]([c:17]([c:20]([c:21]([c:18]1[H:42])[c:24]2[c:27]3[c:25]([c:22]([c:19]([c:23]([c:26]3[n:9][c:12]-4[n:6][n:7][c:14]([c:13]4[n:8]2)[C:32]([H:51])([H:52])[H:53])[H:44])[H:43])[N+:30](=[O:3])[O-:4])[H:45])[Cl:5])[H:41])[H:39].[H:66][C@@:38]([C:11](=[O:2])[N:28]([H:46])[C:33]([H:54])([H:55])[H:56])([C@@:3... | [
-0.14128799736499786,
-3.7219090461730957,
-4.7826008796691895,
0.4043790102005005,
-2.1295371055603027,
0.06743600219488144,
2.931575059890747,
-2.148336887359619,
2.6853890419006348,
4.629833221435547,
-1.8153400421142578,
1.366094946861267,
-0.1360509991645813,
2.552443027496338,
5.41... | [
-1350322.75
] | [
3.03814697265625,
4.002064228057861,
6.484755992889404,
3.295267343521118,
14.134811401367188,
-0.43612363934516907,
14.407323837280273,
24.956491470336914,
-22.2819881439209,
-28.836715698242188,
16.280967712402344,
9.958849906921387,
-2.933927536010742,
-8.724954605102539,
-6.238304615... |
[H:35][c:16]1[c:18]([c:21]([c:19]([c:20]([c:17]1[H:36])[O:9][C:26]([F:4])([F:5])[F:6])[H:38])[N:23]([H:40])[C:11](=[O:1])[N:22]([H:39])[C:15]2=[C:14]([N:8]=[N:7][S:10]2)[H:34])[H:37].[H:58][C@@:33]([C:13](=[O:3])[N:24]([H:41])[C:28]([H:46])([H:47])[H:48])([C:32]([H:56])([H:57])[C:31]([H:55])([C:29]([H:49])([H:50])[H:51... | [
-0.6387839913368225,
3.4325480461120605,
-1.9740649461746216,
-0.401311993598938,
-1.9537370204925537,
4.497978210449219,
4.514865875244141,
-3.0112249851226807,
2.007145881652832,
-7.394966125488281,
2.7073869705200195,
-1.010910987854004,
-6.591513156890869,
4.67784309387207,
-0.450008... | [
-1296642.125
] | [
0.7329761385917664,
8.572253227233887,
-13.5896635055542,
-4.708399772644043,
5.09486722946167,
3.55814266204834,
-6.9508795738220215,
-7.750236988067627,
-16.511816024780273,
26.316062927246094,
13.193628311157227,
13.355352401733398,
11.879358291625977,
-39.13740539550781,
-10.56385803... |
[H:34][c:13]1[c:16]2[c:18]([c:14]([c:17]([c:15]1[Cl:7])[S:31](=[O:3])(=[O:4])[N:22]([H:39])[H:40])[H:35])[S:32](=[O:5])(=[O:6])[N:23]([C@:27]([N:20]2[H:37])([H:49])[C:26]([H:48])([Cl:8])[Cl:9])[H:41].[H:53][C@@:29]([C:12](=[O:2])[N:19]([H:36])[C:25]([H:45])([H:46])[H:47])([C@@:30]([H:54])([C:28]([H:50])([H:51])[H:52])[... | [
0.7672250270843506,
1.0474599599838257,
3.449367046356201,
3.1062660217285156,
-3.5331459045410156,
1.4646339416503906,
-1.8671599626541138,
-0.6370890140533447,
2.053704023361206,
-4.070285797119141,
-0.7970139980316162,
0.9743559956550598,
-1.516666054725647,
0.7753369808197021,
-5.012... | [
-2235325.75
] | [
-6.087322235107422,
4.886882305145264,
-0.1316118985414505,
-4.580501556396484,
2.3383595943450928,
2.0725603103637695,
-4.074390888214111,
27.475061416625977,
-30.851499557495117,
27.7096004486084,
32.55439758300781,
-17.507564544677734,
9.061689376831055,
13.502002716064453,
36.3468513... |
[H:34][c:13]1[c:16]2[c:18]([c:14]([c:17]([c:15]1[Cl:7])[S:31](=[O:3])(=[O:4])[N:22]([H:39])[H:40])[H:35])[S:32](=[O:5])(=[O:6])[N:23]([C@:27]([N:20]2[H:37])([H:49])[C:26]([H:48])([Cl:8])[Cl:9])[H:41].[H:53][C@@:29]([C:12](=[O:2])[N:19]([H:36])[C:25]([H:45])([H:46])[H:47])([C@@:30]([H:54])([C:28]([H:50])([H:51])[H:52])[... | [
0.6020259857177734,
-3.0998411178588867,
3.7754080295562744,
2.8473401069641113,
0.6992409825325012,
1.8516240119934082,
-2.985619068145752,
-0.5092549920082092,
3.3457748889923096,
-4.984466075897217,
-1.023589015007019,
2.0243749618530273,
-2.571721076965332,
0.7064260244369507,
-3.844... | [
-2235315
] | [
-4.582669258117676,
0.9175065159797668,
3.5581271648406982,
-9.734368324279785,
-0.39617568254470825,
-0.2863900065422058,
-2.646376609802246,
27.48985481262207,
-36.27553176879883,
34.034889221191406,
22.724491119384766,
-22.143007278442383,
7.234919548034668,
11.23967456817627,
37.8788... |
[H:35][c:16]1[c:18]([c:21]([c:19]([c:20]([c:17]1[H:36])[O:9][C:26]([F:4])([F:5])[F:6])[H:38])[N:23]([H:40])[C:11](=[O:1])[N:22]([H:39])[C:15]2=[C:14]([N:8]=[N:7][S:10]2)[H:34])[H:37].[H:58][C@@:33]([C:13](=[O:3])[N:24]([H:41])[C:28]([H:46])([H:47])[H:48])([C:32]([H:56])([H:57])[C:31]([H:55])([C:29]([H:49])([H:50])[H:51... | [
-4.102530002593994,
-2.97011399269104,
0.14943499863147736,
7.231560230255127,
3.8705499172210693,
-0.939844012260437,
4.421954154968262,
5.25807523727417,
2.384850025177002,
-10.847663879394531,
-3.759661912918091,
1.1826740503311157,
-10.040677070617676,
-1.779736042022705,
1.704311966... | [
-1296652.875
] | [
2.029953718185425,
6.799901008605957,
-11.856463432312012,
-1.219918131828308,
8.825952529907227,
-0.5437511205673218,
2.8730273246765137,
-1.3575279712677002,
-10.926556587219238,
26.534082412719727,
13.561369895935059,
12.582579612731934,
11.901329040527344,
-39.53264236450195,
-10.093... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:19]([c:22]([c:17]([c:18]1[F:5])[H:39])[S:3... | [
-1.2746189832687378,
2.8246428966522217,
5.582334041595459,
-4.334860801696777,
-0.04035999998450279,
5.4037580490112305,
0.9962329864501953,
-0.12714800238609314,
-4.605128765106201,
3.0290191173553467,
-0.22781400382518768,
-3.23625111579895,
2.1036040782928467,
4.311779022216797,
-7.2... | [
-1188022.125
] | [
2.050384283065796,
5.588613510131836,
-1.339838981628418,
9.155196189880371,
5.721920967102051,
2.337101459503174,
43.325321197509766,
19.594823837280273,
-19.120054244995117,
0.8601459860801697,
33.52840805053711,
-28.01847267150879,
9.418365478515625,
-12.970051765441895,
6.31166315078... |
[H:33][c:11]1[c:12]([c:15]([c:21]2[c:20]([c:14]1[H:36])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:37])[H:34].[H:35][c:13]1[c:18]([c:16]([c:22]([c:17]([c:19]1[F:6])[H:39])[S:3... | [
-3.352107048034668,
2.1067819595336914,
2.697906970977783,
-3.8105640411376953,
-1.3652880191802979,
5.418588161468506,
1.3660939931869507,
-0.7427679896354675,
-4.526082992553711,
3.418566942214966,
-0.7613170146942139,
-3.1610019207000732,
2.2189509868621826,
3.9132139682769775,
-6.959... | [
-1188036.25
] | [
-2.6900575160980225,
-5.339993000030518,
-2.1799137592315674,
2.4211928844451904,
0.2018800973892212,
-7.634366989135742,
29.069778442382812,
37.6846923828125,
-9.79383373260498,
-0.12614408135414124,
23.481313705444336,
-40.166255950927734,
12.869694709777832,
-14.360773086547852,
5.587... |
[H:35][c:16]1[c:18]([c:21]([c:19]([c:20]([c:17]1[H:36])[O:9][C:26]([F:4])([F:5])[F:6])[H:38])[N:23]([H:40])[C:11](=[O:1])[N:22]([H:39])[C:15]2=[C:14]([N:8]=[N:7][S:10]2)[H:34])[H:37].[H:58][C@@:33]([C:13](=[O:3])[N:24]([H:41])[C:28]([H:46])([H:47])[H:48])([C:32]([H:56])([H:57])[C:31]([H:55])([C:29]([H:49])([H:50])[H:51... | [
0.5109829902648926,
0.5922060012817383,
-3.314150094985962,
2.0279080867767334,
1.9568239450454712,
4.881214141845703,
-2.146135091781616,
0.6411139965057373,
3.631622076034546,
-6.189403057098389,
-0.33636099100112915,
-2.052359104156494,
-5.37424898147583,
1.6464699506759644,
-1.546000... | [
-1296656.5
] | [
2.301468849182129,
4.425805568695068,
-8.40050220489502,
-4.976492404937744,
6.808812618255615,
-2.218684196472168,
9.640777587890625,
5.151238441467285,
-2.2123661041259766,
26.328569412231445,
13.870415687561035,
12.509551048278809,
11.497730255126953,
-40.02973937988281,
-10.392193794... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:18]([c:19]([c:22]([c:17]1[H:39])[S:31](=[O... | [
2.4598770141601562,
-0.23274600505828857,
1.124925971031189,
0.6598830223083496,
2.727850914001465,
2.341475009918213,
1.0100690126419067,
0.2200690060853958,
-1.6735199689865112,
0.8635929822921753,
2.5469439029693604,
-2.376152992248535,
5.739551067352295,
-1.1795510053634644,
-4.06610... | [
-1188038.125
] | [
-4.610466480255127,
3.7712275981903076,
7.075848579406738,
-6.524995803833008,
-4.321281433105469,
-7.939901828765869,
29.815345764160156,
4.560914516448975,
-26.68267822265625,
41.170352935791016,
-21.49903678894043,
-13.562054634094238,
-14.2806978225708,
13.005226135253906,
2.69146871... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:19]([c:22]([c:17]([c:18]1[F:5])[H:39])[S:3... | [
0.8689770102500916,
2.400218963623047,
-2.7860360145568848,
-1.2944060564041138,
-1.3101719617843628,
-2.1746089458465576,
2.1510279178619385,
-1.0327199697494507,
2.5085480213165283,
2.453489065170288,
1.3144999742507935,
1.9425499439239502,
5.594207763671875,
0.7095549702644348,
-2.190... | [
-1188027.625
] | [
10.45148754119873,
5.740845203399658,
-4.592323303222656,
5.929210662841797,
-1.1681084632873535,
14.377291679382324,
45.408382415771484,
10.64719295501709,
-12.369498252868652,
29.41633415222168,
-20.776912689208984,
-23.583707809448242,
-1.1023759841918945,
-9.081372261047363,
16.88692... |
[H:34][c:12]1[c:13]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:39])[H:35].[H:33][c:11]1[c:14]([c:18]([c:22]([c:19]([c:15]1[H:37])[F:6])[S:3... | [
1.015625,
-1.3845449686050415,
3.3734819889068604,
1.4221420288085938,
2.3254659175872803,
1.8934270143508911,
1.2157330513000488,
0.17226499319076538,
-1.5539510250091553,
1.137205958366394,
2.4944961071014404,
-2.3055319786071777,
3.8683969974517822,
-0.981548011302948,
-1.959182977676... | [
-1188032.375
] | [
-7.05184268951416,
8.84643268585205,
4.06367826461792,
7.946984767913818,
-2.4277052879333496,
-10.804598808288574,
33.69483947753906,
10.848461151123047,
-23.964250564575195,
29.579509735107422,
-30.986892700195312,
-27.087322235107422,
-0.44241559505462646,
17.425817489624023,
-18.6044... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:18]([c:19]([c:22]([c:17]1[H:39])[S:31](=[O... | [
-1.1721570491790771,
2.983475923538208,
5.330338001251221,
-4.1668782234191895,
0.041770998388528824,
5.230000972747803,
1.1842360496520996,
-0.36718401312828064,
-4.601210117340088,
3.2697200775146484,
-0.03556700050830841,
-3.3303170204162598,
2.5830209255218506,
4.889060020446777,
-6.... | [
-1188019.75
] | [
1.1378118991851807,
5.162807464599609,
-1.1938656568527222,
3.7928307056427,
-3.22917103767395,
-9.747464179992676,
23.717905044555664,
40.1954460144043,
-16.90224838256836,
-3.4354279041290283,
33.53779983520508,
-34.213321685791016,
4.314165115356445,
-21.79570198059082,
-0.82302856445... |
[H:34][c:12]1[c:13]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:39])[H:35].[H:33][c:11]1[c:14]([c:18]([c:22]([c:19]([c:15]1[H:37])[F:6])[S:3... | [
2.0414390563964844,
-0.47165098786354065,
-1.8504810333251953,
-1.8499319553375244,
-0.8967289924621582,
-2.0792269706726074,
1.8339409828186035,
-0.8340970277786255,
2.4611589908599854,
2.1536099910736084,
1.5556869506835938,
2.036550998687744,
4.627920150756836,
-2.1175010204315186,
2.... | [
-1188033.75
] | [
-1.7611079216003418,
-3.4405031204223633,
5.6541619300842285,
9.981871604919434,
-7.196046829223633,
17.011695861816406,
27.292367935180664,
4.516926288604736,
-39.58356475830078,
36.979835510253906,
-31.53162956237793,
-16.78899574279785,
-0.6222347021102905,
14.024246215820312,
-12.228... |
[H:34][c:12]1[c:13]([c:17]([c:21]2[c:20]([c:16]1[H:38])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:39])[H:35].[H:33][c:11]1[c:14]([c:18]([c:22]([c:19]([c:15]1[H:37])[F:6])[S:3... | [
-1.0594520568847656,
2.8134870529174805,
4.817046165466309,
-4.033263206481934,
-1.3491640090942383,
4.9026970863342285,
1.1692160367965698,
-0.3850550055503845,
-4.854715824127197,
3.19392991065979,
-0.5117909908294678,
-3.477447032928467,
1.3528079986572266,
2.0562710762023926,
-6.2374... | [
-1188022.25
] | [
4.334665775299072,
6.811472415924072,
-2.084487199783325,
1.0514841079711914,
4.269753932952881,
-12.093422889709473,
43.2135124206543,
26.89676284790039,
-18.771974563598633,
3.2735278606414795,
41.83821487426758,
-27.007661819458008,
26.06397819519043,
-4.74564266204834,
-0.22588586807... |
[H:32][c:13]1[c:12]([c:15]([c:16]([c:14]([c:17]1[C:10](=[O:3])[C@@:25]2([C@@:24]([C:23]2([H:45])[H:46])([H:47])[C:9](=[O:2])[O:7][H:30])[H:48])[H:33])[Cl:6])[Cl:5])[H:31].[H:55][C@@:29]([C:11](=[O:4])[N:18]([H:34])[C:21]([H:39])([H:40])[H:41])([C@@:28]([H:54])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[C:22]([... | [
-5.365478992462158,
3.469680070877075,
-0.24488000571727753,
7.168520927429199,
1.0567799806594849,
-0.8753290176391602,
5.422842025756836,
-3.157991886138916,
1.4072569608688354,
-3.6839089393615723,
-0.6524819731712341,
-3.0615689754486084,
-0.8186020255088806,
-2.285991907119751,
3.74... | [
-1370380
] | [
-1.998293399810791,
8.049420356750488,
3.234052896499634,
1.291882038116455,
8.856263160705566,
26.57750129699707,
-11.203951835632324,
20.974618911743164,
9.452189445495605,
5.853755950927734,
8.353825569152832,
-3.0275399684906006,
14.548274040222168,
-1.021510124206543,
-2.77798151969... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:18]([c:19]([c:22]([c:17]1[H:39])[S:31](=[O... | [
1.1287150382995605,
2.3282630443573,
-2.6659278869628906,
-1.3977290391921997,
-1.1990740299224854,
-2.188225030899048,
2.2297840118408203,
-1.1083450317382812,
2.4447240829467773,
2.3933520317077637,
1.2803360223770142,
1.993981957435608,
7.194125175476074,
-2.5502769947052,
0.363979995... | [
-1188025.5
] | [
10.98165225982666,
5.702335834503174,
-4.582990646362305,
6.648760795593262,
-2.662783622741699,
13.883855819702148,
42.70393753051758,
11.667598724365234,
-17.651023864746094,
32.062843322753906,
-18.610074996948242,
-26.113393783569336,
-16.240970611572266,
14.607258796691895,
2.134361... |
[H:32][c:13]1[c:12]([c:15]([c:16]([c:14]([c:17]1[C:10](=[O:3])[C@@:25]2([C@@:24]([C:23]2([H:45])[H:46])([H:47])[C:9](=[O:2])[O:7][H:30])[H:48])[H:33])[Cl:6])[Cl:5])[H:31].[H:55][C@@:29]([C:11](=[O:4])[N:18]([H:34])[C:21]([H:39])([H:40])[H:41])([C@@:28]([H:54])([C:26]([H:49])([H:50])[H:51])[C:27]([H:52])([H:53])[C:22]([... | [
4.622321128845215,
-4.038064002990723,
-2.5513648986816406,
-0.0180830005556345,
5.243666172027588,
-0.5717470049858093,
-1.6974689960479736,
0.9506080150604248,
1.7639130353927612,
0.79892897605896,
-3.155508041381836,
-3.745539903640747,
-8.003195762634277,
1.8564469814300537,
3.887547... | [
-1370383.625
] | [
-7.453547954559326,
1.4848755598068237,
2.768604040145874,
0.8986495733261108,
8.528841972351074,
26.712942123413086,
-10.531292915344238,
20.455791473388672,
7.280192852020264,
6.858743667602539,
2.5359458923339844,
4.785124778747559,
14.057036399841309,
-0.5021193027496338,
-4.09293842... |
[H:33][c:11]1[c:12]([c:16]([c:21]2[c:20]([c:15]1[H:37])[C:10](=[C:9]([N:23]2[H:40])[H:32])[C:29]([H:51])([H:52])[C@@:30]([H:53])([C:8](=[O:2])[N:24]([H:41])[C:28]([H:48])([H:49])[H:50])[N:25]([H:42])[C:7](=[O:1])[C:27]([H:45])([H:46])[H:47])[H:38])[H:34].[H:35][c:13]1[c:14]([c:19]([c:22]([c:17]([c:18]1[F:5])[H:39])[S:3... | [
2.359818935394287,
-0.3424200117588043,
1.1131960153579712,
0.35423099994659424,
2.6625800132751465,
2.524893045425415,
0.8936929702758789,
0.16258299350738525,
-1.640015959739685,
0.883633017539978,
2.4587149620056152,
-2.456294059753418,
4.047912120819092,
1.9434340000152588,
-6.594614... | [
-1188046
] | [
-4.218565464019775,
3.563023328781128,
5.202775478363037,
-4.031582832336426,
-11.940759658813477,
0.5638400912284851,
30.027999877929688,
1.2129799127578735,
-25.955354690551758,
39.94164276123047,
-24.49332618713379,
-10.394994735717773,
-0.7938063740730286,
-7.235222816467285,
13.5463... |
[H:32][c:13]1[c:12]([c:15]([c:16]([c:14]([c:17]1[C:10](=[O:3])[C@@:26]2([C@@:25]([C:24]2([H:48])[H:49])([H:50])[C:9](=[O:2])[O:7][H:30])[H:51])[H:33])[Cl:6])[Cl:5])[H:31].[H:55][C@@:29]([C:11](=[O:4])[N:18]([H:34])[C:21]([H:39])([H:40])[H:41])([C:28]([H:53])([H:54])[C:27]([H:52])([C:22]([H:42])([H:43])[H:44])[C:23]([H:... | [
0.6579030156135559,
-2.436539888381958,
-5.867135047912598,
3.413701057434082,
2.092958927154541,
1.1325000524520874,
1.701274037361145,
-2.0804100036621094,
3.46501088142395,
-1.029000997543335,
2.2681069374084473,
-3.306972026824951,
-4.581201076507568,
-1.1890640258789062,
5.686123847... | [
-1370383.75
] | [
6.773527145385742,
-4.938102722167969,
-4.591221809387207,
1.2900997400283813,
9.559761047363281,
25.257606506347656,
-10.710736274719238,
20.578582763671875,
10.114206314086914,
-1.0602141618728638,
-9.794500350952148,
-1.1441311836242676,
14.014461517333984,
-0.6994648575782776,
-4.527... |
[H:41][C:16]1=[C:17]([S:9][C:14](=[C:15]1[H:40])[Br:5])[C:18]2=[C:20]([N:26]([C:11](=[O:2])[N:23]([C:10]2=[O:1])[H:45])[C@:32]3([C:33]([C@:35]([C@@:34]([O:7]3)([H:61])[C:31]([H:56])([H:57])[O:6][H:38])([H:62])[O:8][H:39])([H:59])[H:60])[H:58])[H:43].[H:42][C:19]1=[C:21]([N:28]([C:22](=[N+:24]1[H:46])[H:44])[H:49])[C:36... | [
-5.774411201477051,
2.2904610633850098,
-3.1062440872192383,
-3.3130319118499756,
4.273392200469971,
-0.09598100185394287,
1.7373679876327515,
-5.195798873901367,
1.8133070468902588,
3.4367289543151855,
-1.4573099613189697,
3.591878890991211,
-4.980559825897217,
-2.196336030960083,
-7.22... | [
-2938259.75
] | [
1.6979154348373413,
-15.973431587219238,
-14.7405424118042,
19.1033935546875,
9.396773338317871,
4.4287238121032715,
4.946474552154541,
5.97393274307251,
-1.0743087530136108,
1.7852606773376465,
14.10096549987793,
-1.7709691524505615,
5.278197288513184,
13.60751724243164,
15.598940849304... |
[H:41][C:16]1=[C:17]([S:9][C:14](=[C:15]1[H:40])[Br:5])[C:18]2=[C:20]([N:26]([C:11](=[O:2])[N:23]([C:10]2=[O:1])[H:45])[C@:32]3([C:33]([C@:35]([C@@:34]([O:7]3)([H:61])[C:31]([H:56])([H:57])[O:6][H:38])([H:62])[O:8][H:39])([H:59])[H:60])[H:58])[H:43].[H:42][C:19]1=[C:21]([N:28]([C:22](=[N+:24]1[H:46])[H:44])[H:49])[C:36... | [
-2.4869771003723145,
4.640404224395752,
2.2417569160461426,
-0.04550600051879883,
6.7480950355529785,
5.172460079193115,
-1.4339280128479004,
-5.606943130493164,
-4.768990993499756,
-3.823153018951416,
-3.187619924545288,
-2.0380120277404785,
-1.6717740297317505,
0.22952300310134888,
-1.... | [
-2938252.75
] | [
-0.2980857491493225,
-17.596471786499023,
-14.546127319335938,
20.307985305786133,
2.688582420349121,
4.539717674255371,
-8.345085144042969,
3.358826160430908,
9.644988059997559,
-11.353721618652344,
-18.94927406311035,
12.680505752563477,
4.2223100662231445,
7.758428573608398,
12.926160... |
[H:41][C:16]1=[C:17]([S:9][C:14](=[C:15]1[H:40])[Br:5])[C:18]2=[C:20]([N:26]([C:11](=[O:2])[N:23]([C:10]2=[O:1])[H:45])[C@:32]3([C:33]([C@:35]([C@@:34]([O:7]3)([H:61])[C:31]([H:56])([H:57])[O:6][H:38])([H:62])[O:8][H:39])([H:59])[H:60])[H:58])[H:43].[H:42][C:19]1=[C:21]([N:28]([C:22](=[N+:24]1[H:46])[H:44])[H:49])[C:36... | [
3.9851698875427246,
3.1397058963775635,
2.1589510440826416,
2.8215909004211426,
7.30014705657959,
2.7060749530792236,
-2.7398860454559326,
-2.5531868934631348,
-2.5132529735565186,
2.2343130111694336,
-4.3218607902526855,
-2.4994239807128906,
1.1535730361938477,
-2.147106885910034,
0.888... | [
-2938247.5
] | [
-7.772500514984131,
-24.441781997680664,
-6.1853742599487305,
-15.74137020111084,
11.346017837524414,
5.866847038269043,
4.984921455383301,
-1.4241793155670166,
-1.3577591180801392,
3.755833148956299,
-1.1214072704315186,
-14.531718254089355,
-0.4905290901660919,
15.846575736999512,
2.81... |
[H:41][C:16]1=[C:17]([S:9][C:14](=[C:15]1[H:40])[Br:5])[C:18]2=[C:20]([N:26]([C:11](=[O:2])[N:23]([C:10]2=[O:1])[H:45])[C@:32]3([C:33]([C@:35]([C@@:34]([O:7]3)([H:61])[C:31]([H:56])([H:57])[O:6][H:38])([H:62])[O:8][H:39])([H:59])[H:60])[H:58])[H:43].[H:42][C:19]1=[C:21]([N:28]([C:22](=[N+:24]1[H:46])[H:44])[H:49])[C:36... | [
5.441585063934326,
-3.4204859733581543,
2.273421049118042,
4.20118522644043,
0.7377189993858337,
2.701514959335327,
0.6851850152015686,
0.21886500716209412,
-4.5973639488220215,
-3.251677989959717,
3.0386290550231934,
-2.9736359119415283,
2.649627923965454,
-8.74712085723877,
1.033382058... | [
-2938248.75
] | [
-9.164344787597656,
-23.143320083618164,
-4.463844299316406,
-12.675040245056152,
14.87231159210205,
10.308331489562988,
1.3959461450576782,
-5.402562618255615,
-2.9825475215911865,
-2.9161853790283203,
-3.0354197025299072,
7.170804500579834,
0.40845367312431335,
21.37354278564453,
5.609... |
[H:42][c:15]1[c:11]([c:18]([c:12]([c:16]([c:20]1[C:33]([H:65])([H:66])[C@@:34]([H:67])([C:8](=[O:3])[N:22]([H:45])[C:26]([H:51])([H:52])[H:53])[N:24]([H:47])[C:7](=[O:2])[C:25]([H:48])([H:49])[H:50])[H:43])[H:39])[O:5][H:35])[H:38].[H:40][c:13]1[c:9]([c:17]([c:10]([c:14]([c:19]1[N:21]([H:44])[C:6](=[O:1])[N:23]([H:46])... | [
0.07909499853849411,
1.1664179563522339,
-2.294095993041992,
-1.716251015663147,
-5.106359004974365,
3.7500619888305664,
-2.6914870738983154,
0.31512200832366943,
4.3863091468811035,
-4.860729217529297,
-0.6045809984207153,
-7.588695049285889,
0.5941749811172485,
-1.2912349700927734,
-1.... | [
-1123373
] | [
-21.729917526245117,
-5.212841987609863,
5.613191604614258,
1.8177403211593628,
-11.492055892944336,
1.0870290994644165,
7.755469799041748,
-10.511666297912598,
2.7742722034454346,
38.06303787231445,
15.952390670776367,
22.784812927246094,
4.899028778076172,
-12.81277847290039,
4.7921247... |
[H:34][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1/[N:9]=[N:7]/[C:15]2=[C:16]([N:8]=[N:6][C:14]2=[N:10][H:31])[N:23]([H:36])[H:37])[H:35])[H:33])[F:5])[H:32].[H:50][C@@:30]([C:13](=[O:3])[N:24]([H:38])[C:27]([H:43])([H:44])[H:45])([C:29]([H:48])([H:49])[C:28]([H:46])([H:47])[C:12](=[O:4])[O-:2])[N:25]([H:39])[C:11](=[O:1... | [
5.831565856933594,
-1.6051290035247803,
4.500639915466309,
1.755053997039795,
0.9236890077590942,
-1.8174999952316284,
5.835831165313721,
2.365957021713257,
1.8448350429534912,
1.1494770050048828,
0.9717550277709961,
0.3209570050239563,
-11.270827293395996,
-1.9510689973831177,
-2.796808... | [
-940427.5
] | [
1.7279202938079834,
-12.344401359558105,
7.9766364097595215,
14.503578186035156,
1.96035897731781,
-3.900999069213867,
-6.820842742919922,
-7.415955066680908,
-2.640225887298584,
11.182439804077148,
0.796328604221344,
13.118927001953125,
7.059326648712158,
2.1509063243865967,
2.698057174... |
[H:21][c:8]1[c:7]([c:10]([c:9]([c:12]([c:11]1[O:4][H:19])[C:16]([H:28])([H:29])[H:30])[H:22])[Br:3])[H:20].[H:25][C:15]([H:26])([H:27])[C:5](=[O:1])[N:14]([H:24])[C:18]([H:34])([H:35])[C:6](=[O:2])[N:13]([H:23])[C:17]([H:31])([H:32])[H:33] | [
0.2926740050315857,
4.993409156799316,
2.0103609561920166,
1.9944850206375122,
0.3515779972076416,
1.4246959686279297,
-3.2475879192352295,
-5.327884197235107,
-4.229045867919922,
0.9160280227661133,
-1.8295090198516846,
-1.5018889904022217,
-0.023437000811100006,
4.123391151428223,
2.80... | [
-2118939.5
] | [
5.535858631134033,
-5.4093017578125,
-0.4599064588546753,
3.224820137023926,
-1.1047357320785522,
7.648353576660156,
7.112032890319824,
5.156910419464111,
4.578481197357178,
-0.9977984428405762,
-3.818885564804077,
3.1410951614379883,
-14.147712707519531,
39.04244613647461,
-11.866142272... |
[H:34][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1/[N:9]=[N:7]/[C:15]2=[C:16]([N:8]=[N:6][C:14]2=[N:10][H:31])[N:23]([H:36])[H:37])[H:35])[H:33])[F:5])[H:32].[H:50][C@@:30]([C:13](=[O:3])[N:24]([H:38])[C:27]([H:43])([H:44])[H:45])([C:29]([H:48])([H:49])[C:28]([H:46])([H:47])[C:12](=[O:2])[O-:4])[N:25]([H:39])[C:11](=[O:1... | [
7.517076015472412,
-0.35952600836753845,
0.6502230167388916,
0.5261110067367554,
-0.15947699546813965,
0.435808002948761,
3.5764150619506836,
-3.163330078125,
1.6291630268096924,
0.9282000064849854,
0.6552410125732422,
-1.5643689632415771,
-10.896839141845703,
0.14552000164985657,
-1.010... | [
-940444.9375
] | [
-0.7333911657333374,
-2.1180577278137207,
6.965256690979004,
14.306938171386719,
-12.00117015838623,
10.586731910705566,
-2.857381582260132,
17.157915115356445,
2.025656223297119,
11.899267196655273,
0.2385314553976059,
-21.67150115966797,
6.3268818855285645,
1.7560337781906128,
2.472271... |
[H:42][c:15]1[c:11]([c:18]([c:12]([c:16]([c:20]1[C:33]([H:65])([H:66])[C@@:34]([H:67])([C:8](=[O:3])[N:22]([H:45])[C:26]([H:51])([H:52])[H:53])[N:24]([H:47])[C:7](=[O:2])[C:25]([H:48])([H:49])[H:50])[H:43])[H:39])[O:5][H:35])[H:38].[H:40][c:13]1[c:9]([c:17]([c:10]([c:14]([c:19]1[N:21]([H:44])[C:6](=[O:1])[N:23]([H:46])... | [
0.7360749840736389,
-3.027026891708374,
0.2979060113430023,
-1.5551029443740845,
7.086307048797607,
1.4632680416107178,
0.8263869881629944,
3.7506909370422363,
4.297959804534912,
7.767724990844727,
-4.091365814208984,
-2.0352940559387207,
0.8466179966926575,
-0.1771409958600998,
-1.67867... | [
-1123361.375
] | [
10.590402603149414,
8.357330322265625,
-8.39306354522705,
0.6150059103965759,
-7.505472660064697,
4.802521705627441,
-14.472278594970703,
0.9861027002334595,
-3.444153070449829,
-46.528282165527344,
-2.8093631267547607,
5.646796703338623,
3.6178390979766846,
-17.800230026245117,
12.43146... |
[H:38][c:16]1[c:13]([c:20]([c:14]([c:17]([c:23]1/[C:11](=[C:12](\[H:34])/[c:24]2[c:18]([c:21]([c:15]([c:22]([c:19]2[H:41])[O:7][H:32])[H:37])[O:6][H:31])[H:40])/[H:33])[H:39])[H:36])[Br:5])[H:35].[H:52][C@@:30]([C:10](=[O:3])[N:25]([H:42])[C:28]([H:47])([H:48])[H:49])([C:29]([H:50])([H:51])[C:9](=[O:2])[O-:4])[N:26]([H... | [
2.99611496925354,
0.36807501316070557,
-3.2696120738983154,
4.897368907928467,
-0.24803300201892853,
1.338739037513733,
4.916954040527344,
3.2012650966644287,
-1.2004350423812866,
3.098341941833496,
-0.21658700704574585,
2.6314339637756348,
-9.579690933227539,
-0.951977014541626,
-3.2215... | [
-2477756.75
] | [
0.2856951057910919,
6.420684814453125,
0.7682127952575684,
-1.6096346378326416,
8.07489013671875,
-2.637997627258301,
-6.114394664764404,
-5.467941761016846,
3.643806219100952,
-12.55431842803955,
1.8630659580230713,
12.528777122497559,
8.137225151062012,
-1.4022949934005737,
5.201382160... |
[H:42][c:15]1[c:11]([c:18]([c:12]([c:16]([c:20]1[C:33]([H:65])([H:66])[C@@:34]([H:67])([C:8](=[O:3])[N:22]([H:45])[C:26]([H:51])([H:52])[H:53])[N:24]([H:47])[C:7](=[O:2])[C:25]([H:48])([H:49])[H:50])[H:43])[H:39])[O:5][H:35])[H:38].[H:40][c:13]1[c:9]([c:17]([c:10]([c:14]([c:19]1[N:21]([H:44])[C:6](=[O:1])[N:23]([H:46])... | [
2.4107489585876465,
-2.1293609142303467,
-0.10213500261306763,
-5.707376003265381,
2.308197021484375,
-1.9714369773864746,
-6.892002105712891,
-0.6234610080718994,
-0.004416999872773886,
-2.5389480590820312,
-3.7670960426330566,
-5.470897197723389,
1.3790069818496704,
0.8134269714355469,
... | [
-1123361.375
] | [
-11.66339111328125,
0.5011777877807617,
-5.22160530090332,
-0.24821606278419495,
-7.75236177444458,
7.2047343254089355,
14.716054916381836,
1.2145155668258667,
2.0295138359069824,
38.08150863647461,
15.757884979248047,
23.200897216796875,
5.540065765380859,
-17.99053955078125,
-9.1631698... |
[H:42][c:15]1[c:11]([c:18]([c:12]([c:16]([c:20]1[C:33]([H:65])([H:66])[C@@:34]([H:67])([C:8](=[O:3])[N:22]([H:45])[C:26]([H:51])([H:52])[H:53])[N:24]([H:47])[C:7](=[O:2])[C:25]([H:48])([H:49])[H:50])[H:43])[H:39])[O:5][H:35])[H:38].[H:40][c:13]1[c:9]([c:17]([c:10]([c:14]([c:19]1[N:21]([H:44])[C:6](=[O:1])[N:23]([H:46])... | [
-1.9290339946746826,
0.3449920117855072,
-2.0202770233154297,
3.299093008041382,
-1.5959949493408203,
5.746897220611572,
5.874913215637207,
2.2623229026794434,
3.3409619331359863,
5.094518184661865,
-0.9133120179176331,
-4.28269100189209,
-1.8481299877166748,
0.14909900724887848,
0.72385... | [
-1123367.375
] | [
12.716464042663574,
12.480051040649414,
-5.78737211227417,
-3.982454299926758,
-7.5667524337768555,
1.8902461528778076,
-12.715441703796387,
4.251021385192871,
-1.9598182439804077,
-46.71916961669922,
-2.441272258758545,
6.121003150939941,
-1.299261450767517,
-2.5422816276550293,
15.3865... |
[H:21][c:10]1[c:9]([c:8]([n:4][c:7]([c:11]1[Br:3])[H:19])[N:13]([H:24])[N:12]([H:22])[H:23])[H:20].[H:27][C:16]([H:28])([H:29])[C:5](=[O:1])[N:15]([H:26])[C:18]([H:33])([H:34])[C:6](=[O:2])[N:14]([H:25])[C:17]([H:30])([H:31])[H:32] | [
3.9523799419403076,
-0.5220540165901184,
-0.10943599790334702,
1.6098560094833374,
2.2905020713806152,
-1.294198989868164,
-1.7717649936676025,
4.3603129386901855,
-0.4222800135612488,
-2.7919769287109375,
0.6902490258216858,
-2.086379051208496,
3.0626440048217773,
-1.2531460523605347,
0... | [
-2126583.75
] | [
-9.360626220703125,
4.649357795715332,
-3.5048303604125977,
-4.22625207901001,
-12.033591270446777,
-3.522435188293457,
-1.7812893390655518,
-10.664129257202148,
-1.7097179889678955,
4.5110602378845215,
27.585599899291992,
-0.2859880030155182,
42.57319259643555,
1.7816498279571533,
3.056... |
[H:40][c:20]1[c:22]([c:25]([c:23]([c:21]([c:24]1[C:12](=[O:2])[O:9][H:37])[H:41])[H:43])[C:32]([H:55])([H:56])[N:29]([H:48])[S:35](=[O:6])(=[O:7])[C:19]2=[C:18]([S:10][C:16](=[C:17]2[H:39])[H:38])[C:11](=[O:1])[O:8][H:36])[H:42].[H:59][C@@:34]([C:15](=[O:5])[N:27]([H:46])[C:31]([H:52])([H:53])[H:54])([C:33]([H:57])([H:... | [
1.681130051612854,
-3.223242998123169,
-5.510622024536133,
7.707074165344238,
-3.5956180095672607,
4.025887966156006,
-5.7930521965026855,
3.2301759719848633,
-1.510259985923767,
-2.3431971073150635,
0.3426609933376312,
-0.4056969881057739,
-5.8408660888671875,
1.9844390153884888,
2.7341... | [
-1549419.5
] | [
-4.932445049285889,
-1.8447462320327759,
20.246932983398438,
-19.796510696411133,
6.37198543548584,
15.815364837646484,
-8.38000202178955,
-4.183798313140869,
2.574514627456665,
-12.347371101379395,
-2.171710252761841,
-17.811378479003906,
6.947556972503662,
-3.549492120742798,
-10.12564... |
[H:43][c:20]1[c:22]([c:28]2[c:19]([n:8][c:18]1[H:42])[N:30]([C:16](=[C:17]2[C:33]([H:51])([H:52])[C:15]3=[N:7][c:26]4[c:24]([c:23]([c:21]([c:25]([c:27]4[S:11]3)[F:6])[H:44])[F:4])[F:5])[H:41])[C:35]([H:56])([H:57])[C:13](=[O:2])[O:9][H:39])[H:45].[H:61][C@@:37]([C:14](=[O:3])[N:29]([H:46])[C:34]([H:53])([H:54])[H:55])(... | [
-2.858280897140503,
5.914478778839111,
-4.107540130615234,
0.37144699692726135,
-1.2082099914550781,
7.616650104522705,
-5.043438911437988,
1.761564016342163,
-2.9863080978393555,
2.167171001434326,
1.9488240480422974,
-2.841547966003418,
4.432805061340332,
1.335729956626892,
-1.35050404... | [
-1428710.5
] | [
-1.2784929275512695,
-7.233503818511963,
-0.3181249499320984,
3.497544765472412,
-8.166379928588867,
-27.65503692626953,
4.183205604553223,
5.918402194976807,
-12.648923873901367,
1.752872347831726,
-12.507932662963867,
13.63330364227295,
-17.87510108947754,
-9.539057731628418,
4.1801223... |
[H:40][c:18]1[c:16]([c:21]([c:17]([c:19]([c:23]1[C:35]([H:56])([H:57])[C@@:36]([H:58])([C:13](=[O:3])[N:30]([H:48])[C:34]([H:53])([H:54])[H:55])[N:31]([H:49])[C:12](=[O:2])[C:32]([H:50])([H:51])[H:52])[H:41])[H:39])[O:10][H:37])[H:38].[H:43][c:25]1[c:27]2[c:24]([c:20]([c:15]([n:9][c:26]2[n:8][c:14]([c:22]1[C:11](=[O:1]... | [
-4.040345191955566,
1.757761001586914,
-2.3698248863220215,
-1.9142379760742188,
-4.978283882141113,
0.4751429855823517,
2.6487009525299072,
-2.220076084136963,
-1.1523369550704956,
4.565098762512207,
4.096240043640137,
0.8939149975776672,
4.2507219314575195,
1.9984960556030273,
1.547845... | [
-2732659
] | [
11.095780372619629,
-20.548532485961914,
-19.76297950744629,
-9.807653427124023,
-5.5432024002075195,
0.5918207764625549,
-12.11038589477539,
-4.3747382164001465,
0.43822965025901794,
-8.974752426147461,
-24.4771785736084,
-3.8547165393829346,
-0.17736206948757172,
18.10770034790039,
-15... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.