smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@:28]([H:56])([C:25]([H:52])([H:53])[H:54]... | [
1.4188950061798096,
2.783189058303833,
-1.8067879676818848,
4.48358678817749,
1.2142959833145142,
0.9556970000267029,
-0.4496360123157501,
-0.03179800137877464,
0.10834600031375885,
-4.4445390701293945,
-3.443387985229492,
-0.12082500010728836,
-1.2055139541625977,
-3.3675289154052734,
-... | [
-1385041.5
] | [
-1.6636298894882202,
-4.165971755981445,
-3.9692158699035645,
-8.249979972839355,
-5.420431613922119,
-7.823359489440918,
21.44378662109375,
-7.107897758483887,
-18.235416412353516,
-1.0174213647842407,
-12.801224708557129,
-28.625171661376953,
0.174714133143425,
-2.1878528594970703,
-2.... |
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@@:28]([H:56])([C:25]([H:52])([H:53])[H:54... | [
-1.6631120443344116,
2.8723700046539307,
1.8079509735107422,
-4.609449863433838,
1.1726820468902588,
-0.6463770270347595,
3.5799200534820557,
-2.4060521125793457,
-2.194556951522827,
1.4467610120773315,
-0.4008829891681671,
-2.0336859226226807,
1.708461046218872,
-3.5232388973236084,
6.2... | [
-1385056.75
] | [
1.3336857557296753,
-4.63618803024292,
0.8519424796104431,
7.928005695343018,
2.103494644165039,
-7.93988037109375,
-16.45077896118164,
18.498476028442383,
-7.41204309463501,
15.696635246276855,
-23.749074935913086,
-24.98933982849121,
-0.20694474875926971,
-1.7656840085983276,
2.2622382... |
[H:35][c:15]1[c:13]([c:17]([c:14]([c:16]([c:18]1[C@:28]2([C:27]([C:12](=[C:11]([C:9](=[O:2])[C:26]2([H:51])[H:52])[H:32])[O:7][H:31])([H:53])[H:54])[H:55])[H:36])[H:34])[C:22]([F:4])([F:5])[F:6])[H:33].[H:57][C@@:30]([C:10](=[O:3])[N:19]([H:37])[C:23]([H:42])([H:43])[H:44])([C:29]([H:56])([C:24]([H:45])([H:46])[H:47])[... | [
3.272480010986328,
0.7999669909477234,
6.250457763671875,
0.18839100003242493,
2.4609739780426025,
-9.990498542785645,
-0.41403600573539734,
-2.360352039337158,
6.899656772613525,
-2.1393160820007324,
1.2899160385131836,
-0.8896570205688477,
-0.2650209963321686,
2.4330129623413086,
-0.63... | [
-957917.9375
] | [
4.546637058258057,
7.162073135375977,
-0.1483236849308014,
2.228748321533203,
-0.0690147876739502,
7.579464435577393,
-6.550806045532227,
12.042759895324707,
0.4509262442588806,
24.650161743164062,
0.8790728449821472,
2.3938775062561035,
-9.878479957580566,
-18.74404525756836,
5.97204494... |
[H:35][c:15]1[c:13]([c:17]([c:14]([c:16]([c:18]1[C@:28]2([C:27]([C:12](=[C:11]([C:9](=[O:2])[C:26]2([H:51])[H:52])[H:32])[O:7][H:31])([H:53])[H:54])[H:55])[H:36])[H:34])[C:22]([F:4])([F:5])[F:6])[H:33].[H:57][C@@:30]([C:10](=[O:3])[N:19]([H:37])[C:23]([H:42])([H:43])[H:44])([C:29]([H:56])([C:24]([H:45])([H:46])[H:47])[... | [
2.8406519889831543,
-3.2777509689331055,
-6.072534084320068,
-2.371572971343994,
2.5498340129852295,
-1.1155849695205688,
3.575946092605591,
-2.806018114089966,
-1.354092001914978,
-4.714795112609863,
1.385040044784546,
7.982162952423096,
-2.8402578830718994,
2.531696081161499,
8.2256183... | [
-957920.0625
] | [
-1.2177824974060059,
-5.573520183563232,
-1.0813169479370117,
1.8823189735412598,
0.8085414171218872,
6.296163082122803,
-6.474009037017822,
2.026946544647217,
-7.88808012008667,
25.236331939697266,
0.9120030999183655,
2.209244966506958,
-9.914593696594238,
-18.593881607055664,
6.3078527... |
[H:38][c:14]1[c:15]([c:20]([c:25]([c:21]([c:16]1[H:40])[H:45])[C@@:32]([H:57])([C:10](=[O:2])[N:26]([H:46])[N:7]=[C:13]([H:37])[c:24]2[c:18]([c:17]([c:23]([c:22]([c:19]2[H:43])[Br:6])[O:8][H:36])[H:41])[H:42])[N:28]([H:48])[H:49])[H:44])[H:39].[H:62][C@@:35]([C:12](=[O:4])[N:27]([H:47])[C:31]([H:54])([H:55])[H:56])([C:... | [
5.181492805480957,
-2.401505947113037,
-3.445296049118042,
-5.986398220062256,
1.6583369970321655,
-1.4837830066680908,
7.154715061187744,
3.7332210540771484,
-2.302122116088867,
3.8286991119384766,
-0.14833000302314758,
0.3492560088634491,
7.895862102508545,
3.3513588905334473,
-0.24238... | [
-2630509.25
] | [
-4.876601219177246,
-0.4448465406894684,
-7.795555591583252,
-10.359472274780273,
-17.00612449645996,
24.14732551574707,
-9.919288635253906,
-8.775341033935547,
-4.085447788238525,
-6.8373918533325195,
-3.235183000564575,
-19.558460235595703,
-3.9424030780792236,
-14.566445350646973,
13.... |
[H:49][C@@:36]([C:23](=[O:3])[N:24]([H:39])[C:27]([H:44])([H:45])[H:46])([C:35]([H:47])([H:48])[O:20][H:38])[N:25]([H:40])[C:21](=[O:1])[C:26]([H:41])([H:42])[H:43].[H:37][O:19][C:22](=[O:2])[C:29]([C:31]([C:33]([C:34]([C:32]([C:30]([C:28]([F:4])([F:5])[F:6])([F:9])[F:10])([F:13])[F:14])([F:17])[F:18])([F:15])[F:16])([... | [
6.4550957679748535,
3.4354751110076904,
2.401021957397461,
-2.735058069229126,
-3.0080668926239014,
-8.97183609008789,
2.663968086242676,
2.368846893310547,
5.491827011108398,
-3.972287893295288,
-0.3818280100822449,
0.7961130142211914,
-2.9957990646362305,
-0.24983300268650055,
-1.15939... | [
-1584475.875
] | [
3.4715609550476074,
2.9729387760162354,
-5.548687934875488,
-26.258930206298828,
-1.545274257659912,
46.40576171875,
-6.176587104797363,
3.5280439853668213,
-7.614320755004883,
20.774845123291016,
-19.173412322998047,
-17.45992660522461,
-3.3574187755584717,
-23.107988357543945,
21.76585... |
[H:49][C@@:36]([C:23](=[O:3])[N:24]([H:39])[C:27]([H:44])([H:45])[H:46])([C:35]([H:47])([H:48])[O:20][H:38])[N:25]([H:40])[C:21](=[O:1])[C:26]([H:41])([H:42])[H:43].[H:37][O:19][C:22](=[O:2])[C:29]([C:31]([C:33]([C:34]([C:32]([C:30]([C:28]([F:4])([F:5])[F:6])([F:9])[F:10])([F:13])[F:14])([F:17])[F:18])([F:15])[F:16])([... | [
1.1766400337219238,
4.664638996124268,
-5.051207065582275,
0.9421640038490295,
-2.935955047607422,
8.245031356811523,
0.35311099886894226,
2.842910051345825,
-1.7620439529418945,
-0.5099300146102905,
-4.950745105743408,
0.894294023513794,
0.8393470048904419,
-3.9455459117889404,
-0.52831... | [
-1584477
] | [
-7.263864040374756,
-7.426685810089111,
4.804836750030518,
-41.526954650878906,
31.232837677001953,
-15.081623077392578,
4.240172386169434,
-5.075451374053955,
-9.887367248535156,
0.958553671836853,
27.628921508789062,
-17.794851303100586,
-31.39496612548828,
3.031283378601074,
12.982800... |
[H:49][C@@:36]([C:23](=[O:3])[N:24]([H:39])[C:27]([H:44])([H:45])[H:46])([C:35]([H:47])([H:48])[O:20][H:38])[N:25]([H:40])[C:21](=[O:1])[C:26]([H:41])([H:42])[H:43].[H:37][O:19][C:22](=[O:2])[C:29]([C:31]([C:33]([C:34]([C:32]([C:30]([C:28]([F:4])([F:5])[F:6])([F:9])[F:10])([F:13])[F:14])([F:17])[F:18])([F:15])[F:16])([... | [
-2.1064651012420654,
1.4705560207366943,
6.315097808837891,
1.1433390378952026,
-2.1839098930358887,
-8.967513084411621,
-1.001492977142334,
3.0707759857177734,
1.8261970281600952,
-0.18516699969768524,
0.4128749966621399,
0.6507819890975952,
0.9695540070533752,
0.5219110250473022,
-1.20... | [
-1584481.625
] | [
5.86857271194458,
-4.04878568649292,
7.605801582336426,
-26.137340545654297,
-1.5713907480239868,
46.217193603515625,
-4.484518051147461,
-3.294661521911621,
6.783761024475098,
22.202720642089844,
-17.436931610107422,
-14.257855415344238,
-4.39674711227417,
-23.80088996887207,
21.8357391... |
[H:25][c:7]1[c:8]([c:14]([c:18]([c:15]([c:9]1[H:27])[H:33])[C:23]([H:42])([H:43])[C@@:24]([H:44])([C:6](=[O:2])[N:19]([H:34])[C:22]([H:39])([H:40])[H:41])[N:20]([H:35])[C:5](=[O:1])[C:21]([H:36])([H:37])[H:38])[H:32])[H:26].[H:28][c:10]1[c:12]([c:17]([c:13]([c:11]([c:16]1[F:3])[H:29])[H:31])[Br:4])[H:30] | [
-2.1187241077423096,
4.640350818634033,
1.53928804397583,
-2.996514081954956,
-0.0004689999914262444,
4.069334030151367,
3.8950729370117188,
-5.930749893188477,
-5.935926914215088,
4.784751892089844,
-1.2390919923782349,
-2.185408115386963,
-2.047744035720825,
3.581800937652588,
2.141751... | [
-2278989.5
] | [
0.5666754245758057,
6.234978199005127,
-5.632165908813477,
12.021249771118164,
-1.4770385026931763,
-8.518094062805176,
1.6904199123382568,
10.13396167755127,
8.184383392333984,
-0.380405455827713,
-9.060633659362793,
-6.713805675506592,
5.133111000061035,
37.047645568847656,
15.25130081... |
[H:42][c:19]1[c:17]([c:25]([c:18]([c:20]([c:26]1[C:34]([H:57])([H:58])[C@@:35]([H:59])([C:12](=[O:2])[N:28]([H:45])[C:33]([H:54])([H:55])[H:56])[N:29]([H:46])[C:11](=[O:1])[C:31]([H:48])([H:49])[H:50])[H:43])[H:41])[O:10][H:37])[H:40].[H:44][c:21]1[c:27]([c:24]([c:16]([c:22]([c:23]1[Cl:6])[Cl:5])[H:39])[Cl:7])[S:36](=[... | [
-4.1959309577941895,
0.8907340168952942,
-0.404664009809494,
-1.1161609888076782,
-0.1467750072479248,
-4.597733974456787,
4.136531829833984,
1.030953049659729,
-1.0340789556503296,
3.884545087814331,
2.6333489418029785,
0.7981280088424683,
3.492799997329712,
-3.1569480895996094,
4.71744... | [
-2071625.25
] | [
-2.770413637161255,
2.873826503753662,
7.178153038024902,
2.2012574672698975,
7.001218795776367,
11.501958847045898,
-37.11338424682617,
-8.747690200805664,
51.20783996582031,
-32.19609832763672,
-53.03079605102539,
3.77648663520813,
-0.6484626531600952,
10.25432014465332,
-13.5338420867... |
[H:39][c:18]1[c:16]([c:20]([c:17]([c:19]([c:21]1[N:23]([H:41])[c:14]2[c:15]([c:13]([n:5][c:12]([n:6]2)[N:22]3[C:11](=[C:10]([C:9](=[N:4]3)[C:27]([H:47])([H:48])[H:49])[H:34])[C:28]([H:50])([H:51])[H:52])[H:35])[H:36])[H:40])[H:38])[Cl:3])[H:37].[H:63][C@@:33]([C:8](=[O:2])[N:24]([H:42])[C:29]([H:53])([H:54])[H:55])([C:... | [
3.215492010116577,
-1.9356850385665894,
-0.4063830077648163,
2.888137102127075,
-1.2764860391616821,
4.803239822387695,
-6.935031890869141,
-1.8207099437713623,
1.576393961906433,
1.7092969417572021,
4.126523017883301,
-3.4909839630126953,
-0.2184309959411621,
3.7374019622802734,
-1.4709... | [
-1185014.25
] | [
5.519099235534668,
1.485719919204712,
-6.123858451843262,
-3.7906370162963867,
-4.396247863769531,
-6.883984088897705,
6.046114921569824,
2.5479891300201416,
-3.206754207611084,
-10.839190483093262,
5.825896263122559,
17.272768020629883,
27.72545623779297,
17.93529510498047,
-23.80888557... |
[H:39][c:18]1[c:16]([c:20]([c:17]([c:19]([c:21]1[N:23]([H:41])[c:14]2[c:15]([c:13]([n:5][c:12]([n:6]2)[N:22]3[C:11](=[C:10]([C:9](=[N:4]3)[C:27]([H:47])([H:48])[H:49])[H:34])[C:28]([H:50])([H:51])[H:52])[H:35])[H:36])[H:40])[H:38])[Cl:3])[H:37].[H:63][C@@:33]([C:8](=[O:2])[N:24]([H:42])[C:29]([H:53])([H:54])[H:55])([C:... | [
-3.99691104888916,
-1.6446750164031982,
-0.5741549730300903,
-6.43156099319458,
1.7922539710998535,
2.5279390811920166,
-2.4066309928894043,
-4.749125003814697,
3.112921953201294,
6.2907280921936035,
1.1538130044937134,
-1.91486394405365,
4.323200225830078,
0.7916399836540222,
0.08020299... | [
-1185012.75
] | [
-0.3897272050380707,
-8.6205415725708,
-1.8239184617996216,
5.083516597747803,
1.2286232709884644,
-8.458505630493164,
5.929903030395508,
2.877938985824585,
-3.424032211303711,
-11.186663627624512,
5.314624786376953,
17.004199981689453,
27.8625545501709,
17.518260955810547,
-24.805789947... |
[H:42][c:19]1[c:17]([c:25]([c:18]([c:20]([c:26]1[C:34]([H:57])([H:58])[C@@:35]([H:59])([C:12](=[O:2])[N:28]([H:45])[C:33]([H:54])([H:55])[H:56])[N:29]([H:46])[C:11](=[O:1])[C:31]([H:48])([H:49])[H:50])[H:43])[H:41])[O:10][H:37])[H:40].[H:44][c:21]1[c:27]([c:24]([c:16]([c:22]([c:23]1[Cl:6])[Cl:5])[H:39])[Cl:7])[S:36](=[... | [
0.033146001398563385,
-4.725277900695801,
-0.24705100059509277,
4.366172790527344,
-3.1833600997924805,
0.9378179907798767,
-3.4673120975494385,
5.510307788848877,
2.4374420642852783,
-2.6833300590515137,
4.9708638191223145,
4.682799816131592,
3.4984469413757324,
5.325930118560791,
1.367... | [
-2071625.625
] | [
6.494900703430176,
3.6397969722747803,
-3.2665467262268066,
-9.624981880187988,
1.4374130964279175,
-2.958798885345459,
45.7371940612793,
-44.04759979248047,
6.207147121429443,
25.410228729248047,
-27.25980567932129,
-47.56586456298828,
-16.898014068603516,
-0.5829448699951172,
5.4966931... |
[H:42][c:19]1[c:17]([c:25]([c:18]([c:20]([c:26]1[C:34]([H:57])([H:58])[C@@:35]([H:59])([C:12](=[O:2])[N:28]([H:45])[C:33]([H:54])([H:55])[H:56])[N:29]([H:46])[C:11](=[O:1])[C:31]([H:48])([H:49])[H:50])[H:43])[H:41])[O:10][H:37])[H:40].[H:44][c:21]1[c:27]([c:24]([c:16]([c:22]([c:23]1[Cl:6])[Cl:5])[H:39])[Cl:7])[S:36](=[... | [
-3.4018869400024414,
0.9811300039291382,
1.579298973083496,
-2.837286949157715,
1.9818370342254639,
6.266358852386475,
2.4649970531463623,
-0.7331799864768982,
-7.71635103225708,
2.197585105895996,
0.9188960194587708,
-5.942173004150391,
2.022519111633301,
-4.756814002990723,
-1.83554303... | [
-2071621.125
] | [
-3.6370720863342285,
4.623411655426025,
-1.5965752601623535,
-2.114060401916504,
0.9567607045173645,
-12.567954063415527,
-38.63103485107422,
-9.118484497070312,
50.9482536315918,
-33.77123260498047,
-53.871253967285156,
4.983188629150391,
-0.264923095703125,
10.192610740661621,
-13.2963... |
[H:34][c:10]1[c:11]([c:17]([c:21]([c:18]([c:12]1[H:36])[H:42])[C:32]([H:61])([H:62])[C@@:33]([H:63])([C:7](=[O:2])[N:24]([H:47])[C:28]([H:52])([H:53])[H:54])[N:26]([H:48])[C:6](=[O:1])[C:27]([H:49])([H:50])[H:51])[H:41])[H:35].[H:39][c:15]1[c:13]([c:19]([c:14]([c:16]([c:20]1[N:25]2[C:9](=[N:5][C:8](=[N:4][C:31]2([C:29]... | [
3.370331048965454,
3.4237959384918213,
1.3594030141830444,
1.5599199533462524,
0.7262319922447205,
4.440914154052734,
-0.6386010050773621,
-6.287290096282959,
-4.055476188659668,
-1.9057610034942627,
1.5064330101013184,
-1.6553709506988525,
-3.3183600902557373,
0.24015699326992035,
-0.23... | [
-1185047.5
] | [
2.5281598567962646,
-8.712312698364258,
-0.5379571914672852,
-3.9531681537628174,
2.0450124740600586,
-10.877893447875977,
-1.98007333278656,
8.816123008728027,
3.81687331199646,
11.683198928833008,
-19.280006408691406,
-8.131551742553711,
-10.057618141174316,
24.476661682128906,
14.8635... |
[H:34][c:10]1[c:11]([c:17]([c:21]([c:18]([c:12]1[H:36])[H:42])[C:32]([H:61])([H:62])[C@@:33]([H:63])([C:7](=[O:2])[N:24]([H:47])[C:28]([H:52])([H:53])[H:54])[N:26]([H:48])[C:6](=[O:1])[C:27]([H:49])([H:50])[H:51])[H:41])[H:35].[H:39][c:15]1[c:13]([c:19]([c:14]([c:16]([c:20]1[N:25]2[C:9](=[N:5][C:8](=[N:4][C:31]2([C:29]... | [
-3.402909994125366,
0.4508270025253296,
-3.627885103225708,
-1.8528900146484375,
-3.6062889099121094,
-2.4222590923309326,
0.4636780023574829,
0.778751015663147,
7.402328968048096,
1.91532301902771,
2.0700180530548096,
-0.5858060121536255,
3.2736690044403076,
0.19573800265789032,
-0.0784... | [
-1185047.5
] | [
-2.9226362705230713,
-2.6440951824188232,
8.436647415161133,
3.0917816162109375,
10.803863525390625,
1.245490312576294,
2.699584484100342,
0.5772932767868042,
-8.242364883422852,
-8.546547889709473,
0.5596055388450623,
20.47710418701172,
4.14927339553833,
-8.576022148132324,
-26.26294136... |
[H:28][c:10]1[c:9]([c:12]([c:11]([c:14]([c:13]1[C:5]#[N:1])[N:16]([H:32])[H:33])[H:29])[Cl:4])[H:27].[H:51][C@@:26]([C:7](=[O:3])[N:17]([H:34])[C:22]([H:42])([H:43])[H:44])([C:25]([H:49])([H:50])[C:24]([H:47])([H:48])[C:23]([H:45])([H:46])[N:18]([H:35])[C:8](=[N+:15]([H:30])[H:31])[N:20]([H:37])[H:38])[N:19]([H:36])[C:... | [
-4.576773166656494,
-3.8585879802703857,
2.6769471168518066,
1.7738109827041626,
3.172452926635742,
2.1967010498046875,
4.3629021644592285,
1.9349709749221802,
-1.876101016998291,
2.369450092315674,
-2.468712091445923,
3.57027006149292,
-3.4528889656066895,
-3.6266679763793945,
2.8729410... | [
-1015620.0625
] | [
36.5930061340332,
8.019423484802246,
5.436698913574219,
4.349605560302734,
-0.6533684134483337,
4.2112016677856445,
-6.909416198730469,
2.3049325942993164,
3.48321533203125,
-11.970624923706055,
-2.2665250301361084,
-2.0045580863952637,
-35.4739875793457,
-9.411231994628906,
-10.47194671... |
[H:28][c:10]1[c:9]([c:12]([c:11]([c:14]([c:13]1[C:5]#[N:1])[N:16]([H:32])[H:33])[H:29])[Cl:4])[H:27].[H:51][C@@:26]([C:7](=[O:3])[N:17]([H:34])[C:22]([H:42])([H:43])[H:44])([C:25]([H:49])([H:50])[C:24]([H:47])([H:48])[C:23]([H:45])([H:46])[N:18]([H:35])[C:8](=[N+:15]([H:30])[H:31])[N:20]([H:37])[H:38])[N:19]([H:36])[C:... | [
-5.860587120056152,
1.4423949718475342,
-2.16867995262146,
1.3752820491790771,
-1.7107570171356201,
2.472460985183716,
4.983592987060547,
0.6727679967880249,
1.045490026473999,
0.21719199419021606,
-1.7699480056762695,
-4.088882923126221,
-4.905919075012207,
0.8899890184402466,
-2.539930... | [
-1015639
] | [
30.047510147094727,
-16.590869903564453,
-10.242223739624023,
1.0029780864715576,
9.659041404724121,
4.12863302230835,
-7.81661319732666,
0.558563232421875,
-1.5239958763122559,
-10.619840621948242,
6.170507431030273,
3.1620724201202393,
-27.0357608795166,
20.929677963256836,
11.76944446... |
[H:30][c:11]1[c:9]([c:12]([c:10]([c:13]2[c:14]1[N:16]([C:7](=[N:4]2)[H:27])[H:33])[H:29])[Cl:3])[H:28].[H:51][C@@:26]([C:6](=[O:2])[N:17]([H:34])[C:22]([H:42])([H:43])[H:44])([C:25]([H:49])([H:50])[C:24]([H:47])([H:48])[C:23]([H:45])([H:46])[N:18]([H:35])[C:8](=[N+:20]([H:37])[H:38])[N:15]([H:31])[H:32])[N:19]([H:36])[... | [
-0.6207889914512634,
3.306839942932129,
3.1740400791168213,
-1.0513900518417358,
-1.7146879434585571,
3.866863965988159,
-2.8291590213775635,
-0.24224700033664703,
-2.7667269706726074,
0.15200300514698029,
-2.6640241146087646,
-6.321529865264893,
0.36027100682258606,
2.868699073791504,
3... | [
-1015641.125
] | [
-0.09908127784729004,
-10.353294372558594,
0.3671574592590332,
-1.0536956787109375,
8.456023216247559,
-14.302339553833008,
3.1972012519836426,
-3.3561558723449707,
-1.3927847146987915,
6.183696269989014,
-13.052375793457031,
-6.5056657791137695,
-17.904598236083984,
35.939876556396484,
... |
[H:30][c:11]1[c:9]([c:12]([c:10]([c:13]2[c:14]1[N:16]([C:7](=[N:4]2)[H:27])[H:33])[H:29])[Cl:3])[H:28].[H:51][C@@:26]([C:6](=[O:2])[N:17]([H:34])[C:22]([H:42])([H:43])[H:44])([C:25]([H:49])([H:50])[C:24]([H:47])([H:48])[C:23]([H:45])([H:46])[N:18]([H:35])[C:8](=[N+:20]([H:37])[H:38])[N:15]([H:31])[H:32])[N:19]([H:36])[... | [
0.515591025352478,
-3.4125189781188965,
-3.2436530590057373,
-1.294348955154419,
1.2999210357666016,
-3.906224012374878,
-2.7214369773864746,
-0.4007839858531952,
2.4673330783843994,
-1.1182509660720825,
2.666693925857544,
6.393340110778809,
1.3421189785003662,
-2.706007957458496,
-3.806... | [
-1015640.375
] | [
-3.0706989765167236,
9.942130088806152,
0.11529026180505753,
0.8846616148948669,
-9.300294876098633,
12.842974662780762,
-0.12209806591272354,
3.5274951457977295,
1.5743635892868042,
0.6250948905944824,
13.034599304199219,
7.945153713226318,
-7.600120544433594,
-39.15034484863281,
9.6240... |
[H:40][c:21]1[c:17]([n:10][c:20]([c:22]([c:24]1[O:11][C:34]([H:57])([H:58])[C:33]([H:56])([F:4])[F:5])[H:41])[C:32]([H:54])([H:55])[N:28]2[c:19]3[c:23]([c:18]([n:8][c:16]([n:9]3)[Cl:6])[N:26]([H:44])[H:45])[N:7]=[C:15]2[H:38])[H:39].[H:63][C@@:37]([C:14](=[O:3])[N:27]([H:46])[C:31]([H:51])([H:52])[H:53])([C:36]([H:61])... | [
1.0856330394744873,
-1.8044780492782593,
-6.287028789520264,
-0.2809610068798065,
-3.2064690589904785,
-0.567192018032074,
4.027073860168457,
-2.3867580890655518,
-2.544255018234253,
2.1357290744781494,
5.293445110321045,
6.905336856842041,
2.7753210067749023,
3.8905739784240723,
5.31072... | [
-1424206.75
] | [
-2.6484932899475098,
5.847240924835205,
-2.992102861404419,
22.591571807861328,
-13.541492462158203,
14.203596115112305,
-11.464858055114746,
6.689363479614258,
-3.3222815990448,
3.717008113861084,
-4.017787933349609,
-5.455992221832275,
-0.7809129357337952,
4.49941873550415,
6.123053550... |
[H:44][C@@:21]12[C@@:22]([C@:23]([C@:24]([O:9][C@@:20]1([O:6][C:12](=[N:4]2)[C:16]([H:33])([H:34])[H:35])[H:43])([C:19]([H:41])([H:42])[O:5][H:25])[F:3])([H:46])[O:8][H:27])([H:45])[O:7][H:26].[H:30][C:15]([H:31])([H:32])[C:10](=[O:1])[N:14]([H:29])[C:18]([H:39])([H:40])[C:11](=[O:2])[N:13]([H:28])[C:17]([H:36])([H:37]... | [
3.077208995819092,
4.148492813110352,
-2.8113160133361816,
1.5252549648284912,
0.5619180202484131,
-0.8631510138511658,
-2.6368649005889893,
-1.6890699863433838,
0.9745950102806091,
0.752767026424408,
-2.275329113006592,
3.311260938644409,
-2.661807060241699,
-4.649905204772949,
-1.10179... | [
-815384.4375
] | [
-4.625561714172363,
-7.130485534667969,
7.655991554260254,
8.92138957977295,
11.716911315917969,
4.4317240715026855,
-0.24418307840824127,
4.517518043518066,
4.441679954528809,
-32.95098876953125,
3.6424033641815186,
20.804452896118164,
2.6579349040985107,
13.881122589111328,
6.024687290... |
[H:44][C@@:21]12[C@@:22]([C@:23]([C@:24]([O:9][C@@:20]1([O:6][C:12](=[N:4]2)[C:16]([H:33])([H:34])[H:35])[H:43])([C:19]([H:41])([H:42])[O:5][H:25])[F:3])([H:46])[O:8][H:27])([H:45])[O:7][H:26].[H:30][C:15]([H:31])([H:32])[C:10](=[O:1])[N:14]([H:29])[C:18]([H:39])([H:40])[C:11](=[O:2])[N:13]([H:28])[C:17]([H:36])([H:37]... | [
3.342634916305542,
-4.025904178619385,
2.7576730251312256,
2.0702428817749023,
-0.8612920045852661,
0.5448960065841675,
-2.7596490383148193,
1.6091899871826172,
-1.1549930572509766,
0.6675289869308472,
2.1652350425720215,
-3.3557229042053223,
-2.86483097076416,
4.455121994018555,
1.11690... | [
-815378.375
] | [
-5.328454971313477,
5.3629679679870605,
-8.843697547912598,
3.3144824504852295,
-11.963896751403809,
-7.789500713348389,
-2.3670623302459717,
-2.4912760257720947,
-0.26979443430900574,
-35.31550979614258,
-2.4805004596710205,
-23.584630966186523,
4.890305995941162,
-10.157297134399414,
-... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-1.8015949726104736,
-3.4586830139160156,
1.8453890085220337,
1.896723985671997,
-0.9008049964904785,
2.103471040725708,
2.6635360717773438,
5.10478401184082,
-0.8164529800415039,
-1.9689990282058716,
0.5136330127716064,
-0.9418020248413086,
-1.2154639959335327,
-2.4089810848236084,
1.53... | [
-1950625.5
] | [
-32.781925201416016,
20.10414695739746,
-17.800840377807617,
-2.246102809906006,
35.38405990600586,
-29.019142150878906,
-2.968252420425415,
-9.3800687789917,
-16.570035934448242,
17.450653076171875,
-45.035858154296875,
8.352432250976562,
46.597713470458984,
-96.05228424072266,
56.63191... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
2.854079008102417,
-3.5829501152038574,
-0.6256780028343201,
2.3044989109039307,
0.6116549968719482,
1.024806022644043,
-2.5767300128936768,
4.677255153656006,
0.12325599789619446,
-1.2660969495773315,
-1.5110050439834595,
-2.136630058288574,
2.1188199520111084,
-2.62270188331604,
-0.467... | [
-1950633.125
] | [
-19.86846160888672,
-27.114858627319336,
-10.51762866973877,
-62.748008728027344,
-22.65382194519043,
-42.11067199707031,
0.9286627173423767,
-0.4403890371322632,
-7.819116592407227,
14.164324760437012,
33.0379638671875,
33.26957702636719,
76.02006530761719,
11.232138633728027,
23.615715... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-3.272942066192627,
-2.819819927215576,
1.9224599599838257,
0.6107529997825623,
-0.7524309754371643,
2.3946139812469482,
3.6417219638824463,
2.731295108795166,
-2.518143892288208,
-1.571202039718628,
-0.6520209908485413,
-2.1658670902252197,
-2.3763480186462402,
-2.1557719707489014,
1.37... | [
-1950639.625
] | [
-7.422461986541748,
9.534636497497559,
-56.29771041870117,
39.04808044433594,
27.061538696289062,
-49.56061935424805,
-6.254661560058594,
-8.21254825592041,
19.274599075317383,
-24.866016387939453,
-32.40907669067383,
12.194852828979492,
-0.3559858500957489,
-29.165544509887695,
89.31587... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
0.5798299908638,
-3.2363340854644775,
-2.364335060119629,
3.152614116668701,
-0.811913013458252,
0.4735479950904846,
1.7788499593734741,
5.101194858551025,
2.9355390071868896,
-1.5261110067367554,
0.9773560166358948,
-0.9998340010643005,
0.7364209890365601,
-2.189188003540039,
-1.7344299... | [
-1950632.25
] | [
-12.928109169006348,
27.32145881652832,
-13.445741653442383,
-63.390316009521484,
39.73533630371094,
24.229341506958008,
-8.016974449157715,
25.045801162719727,
20.645322799682617,
42.604713439941406,
-16.955551147460938,
4.954233646392822,
66.15178680419922,
-82.33866882324219,
37.16693... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-3.3182260990142822,
-1.3265360593795776,
-1.995893955230713,
1.1888240575790405,
-1.2313419580459595,
-2.413382053375244,
5.762627124786377,
2.1768300533294678,
0.8822950124740601,
-0.8856790065765381,
0.7631310224533081,
1.678413987159729,
-2.234532117843628,
-0.880262017250061,
-1.565... | [
-1950613.5
] | [
2.9573819637298584,
31.686155319213867,
44.42102813720703,
13.567574501037598,
21.418851852416992,
33.20827102661133,
-0.8978479504585266,
2.0453004837036133,
-7.247760772705078,
-1.2873237133026123,
2.1546831130981445,
-11.499289512634277,
9.32943058013916,
-107.12615966796875,
-142.676... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
1.8784719705581665,
-2.45361590385437,
-2.9470760822296143,
3.015655994415283,
0.6422669887542725,
0.3515090048313141,
-0.69964599609375,
4.070745944976807,
4.099708080291748,
-1.9012110233306885,
-0.4767509996891022,
-0.6780570149421692,
1.5366350412368774,
-1.6152379512786865,
-2.09541... | [
-1950622.5
] | [
-26.664838790893555,
17.718320846557617,
10.929121017456055,
-104.75598907470703,
-32.634735107421875,
-49.68062973022461,
2.4192991256713867,
6.15849494934082,
-12.54655933380127,
29.906991958618164,
-16.696327209472656,
-9.401683807373047,
82.90715026855469,
-49.463932037353516,
-28.30... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-2.0867340564727783,
-3.7220311164855957,
0.9888139963150024,
2.124886989593506,
-2.3727610111236572,
0.20139099657535553,
4.665285110473633,
3.512726068496704,
-1.0190160274505615,
-1.5623559951782227,
1.02748703956604,
-0.30927398800849915,
-1.3535430431365967,
-2.80226993560791,
0.621... | [
-1950640.25
] | [
-41.722267150878906,
30.490638732910156,
-19.576745986938477,
-15.332064628601074,
68.18323516845703,
11.362728118896484,
-16.837844848632812,
-15.79472827911377,
11.35586929321289,
3.982707977294922,
-22.667688369750977,
6.147961616516113,
65.84033966064453,
-97.84184265136719,
49.24304... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-2.0580220222473145,
-1.6980019807815552,
-2.686160087585449,
1.6575980186462402,
-1.2834680080413818,
-0.09585099667310715,
3.747610092163086,
3.7893869876861572,
3.066132068634033,
-1.726546049118042,
2.6633059978485107,
-0.7479270100593567,
-1.3191560506820679,
-0.9633579850196838,
-2... | [
-1950622.125
] | [
-44.473793029785156,
-15.287446022033691,
-52.43572235107422,
-67.60594940185547,
66.85427856445312,
-0.6970327496528625,
-25.28744125366211,
-13.442429542541504,
-23.33220672607422,
-6.850950717926025,
-30.263500213623047,
-3.9469223022460938,
11.709794998168945,
-82.5948486328125,
21.9... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
1.5189019441604614,
-3.2508161067962646,
-1.3009849786758423,
1.054811954498291,
-0.7471789717674255,
2.3483519554138184,
-2.582360029220581,
5.057703018188477,
2.6342780590057373,
-1.2942010164260864,
0.6543310284614563,
-1.913912057876587,
0.9606670141220093,
-2.344630002975464,
-0.712... | [
-1950620.75
] | [
19.412826538085938,
-31.46584129333496,
-48.12968063354492,
-42.02347946166992,
54.133941650390625,
40.35773468017578,
22.860305786132812,
-33.91263961791992,
-20.44443130493164,
11.273039817810059,
-11.980729103088379,
28.72739028930664,
54.010494232177734,
-28.852277755737305,
64.45506... |
[H:69][C@@:30]([C:11](=[O:2])[N:14]([H:40])[C:20]([H:50])([H:51])[H:52])([C:28]([H:67])([H:68])[C:26]([H:63])([H:64])[C:22]([H:55])([H:56])[N:16]([H:43])[C:12](=[N+:13]([H:38])[H:39])[N:18]([H:45])[H:46])[N:17]([H:44])[C:10](=[O:1])[C:19]([H:47])([H:48])[H:49].[H:59][C:24]([H:60])([C:25]([H:61])([H:62])[C:27]([H:65])([... | [
3.972472906112671,
2.3150010108947754,
-6.148256778717041,
2.1582589149475098,
0.14008699357509613,
-3.3092451095581055,
-3.2708370685577393,
1.0417660474777222,
4.354136943817139,
0.42009198665618896,
-0.8261150121688843,
4.990804195404053,
-1.9054499864578247,
-2.7003180980682373,
4.74... | [
-1432083.875
] | [
-3.1001713275909424,
-1.5554686784744263,
13.35364818572998,
-15.466182708740234,
16.649452209472656,
6.713572025299072,
6.09623384475708,
-2.585034132003784,
-23.405359268188477,
8.045756340026855,
-35.351585388183594,
36.86766052246094,
11.29841423034668,
39.21335983276367,
-4.42158412... |
[H:69][C@@:30]([C:11](=[O:2])[N:14]([H:40])[C:20]([H:50])([H:51])[H:52])([C:28]([H:67])([H:68])[C:26]([H:63])([H:64])[C:22]([H:55])([H:56])[N:16]([H:43])[C:12](=[N+:18]([H:45])[H:46])[N:13]([H:38])[H:39])[N:17]([H:44])[C:10](=[O:1])[C:19]([H:47])([H:48])[H:49].[H:59][C:24]([H:60])([C:25]([H:61])([H:62])[C:27]([H:65])([... | [
-5.069095134735107,
-1.4790170192718506,
4.990512847900391,
-4.037413120269775,
3.1245369911193848,
3.34348201751709,
2.5725719928741455,
3.038785934448242,
-1.789715051651001,
4.664979934692383,
2.6631100177764893,
-3.8548150062561035,
3.9376940727233887,
-0.8110340237617493,
-1.9278039... | [
-1432074.5
] | [
6.2820587158203125,
7.062641143798828,
-3.6674184799194336,
-10.810518264770508,
-2.247283935546875,
-10.514786720275879,
38.8897819519043,
24.473522186279297,
-33.648990631103516,
-26.547557830810547,
12.735464096069336,
-6.681618690490723,
2.115454912185669,
32.46269607543945,
6.296215... |
[H:69][C@@:30]([C:11](=[O:2])[N:14]([H:40])[C:20]([H:50])([H:51])[H:52])([C:28]([H:67])([H:68])[C:26]([H:63])([H:64])[C:22]([H:55])([H:56])[N:16]([H:43])[C:12](=[N+:13]([H:38])[H:39])[N:18]([H:45])[H:46])[N:17]([H:44])[C:10](=[O:1])[C:19]([H:47])([H:48])[H:49].[H:59][C:24]([H:60])([C:25]([H:61])([H:62])[C:27]([H:65])([... | [
-0.29877498745918274,
-4.845091819763184,
6.0269951820373535,
1.2190409898757935,
-2.1860249042510986,
2.7359960079193115,
-1.3157960176467896,
1.5754300355911255,
-6.7711639404296875,
0.8297169804573059,
0.09263300150632858,
-5.4265971183776855,
1.45340895652771,
3.0088610649108887,
-5.... | [
-1432100.375
] | [
-1.6168420314788818,
9.386739730834961,
-1.934751272201538,
-5.339576721191406,
1.7201448678970337,
-8.781383514404297,
16.035131454467773,
-20.287233352661133,
-2.472891092300415,
10.58588695526123,
10.297392845153809,
-14.734546661376953,
-40.29335021972656,
-21.565956115722656,
1.6147... |
[H:43][c:18]1[c:14]([c:20]([c:17]([c:23]2[c:24]1[O:9][C:12](=[N:8]2)[N:30]([H:50])[S:38](=[O:3])(=[O:4])[c:25]3[c:19]([c:21]([c:15]([c:16]([c:22]3[Cl:7])[H:41])[H:40])[Cl:6])[H:44])[H:42])[Cl:5])[H:39].[H:65][C@@:37]([C:11](=[O:2])[N:27]([H:47])[C:33]([H:56])([H:57])[H:58])([C:36]([H:63])([H:64])[C:35]([H:61])([H:62])[... | [
-0.609827995300293,
-1.3413939476013184,
-2.515191078186035,
2.3852379322052,
-2.053941011428833,
1.4169909954071045,
1.0769920349121094,
2.4445888996124268,
-5.656103134155273,
2.9582719802856445,
1.0872520208358765,
-6.316904067993164,
-2.030042886734009,
4.216993808746338,
1.233093023... | [
-2128893.25
] | [
2.6731252670288086,
4.911383628845215,
-4.300803184509277,
4.5096893310546875,
6.568847179412842,
-12.122802734375,
0.5560646653175354,
-61.18761444091797,
26.900815963745117,
-34.40318298339844,
-23.209129333496094,
39.59236145019531,
6.394505500793457,
-3.712692975997925,
-3.5883715152... |
[H:43][c:18]1[c:14]([c:20]([c:17]([c:23]2[c:24]1[O:9][C:12](=[N:8]2)[N:30]([H:50])[S:38](=[O:3])(=[O:4])[c:25]3[c:19]([c:21]([c:15]([c:16]([c:22]3[Cl:7])[H:41])[H:40])[Cl:6])[H:44])[H:42])[Cl:5])[H:39].[H:65][C@@:37]([C:11](=[O:2])[N:27]([H:47])[C:33]([H:56])([H:57])[H:58])([C:36]([H:63])([H:64])[C:35]([H:61])([H:62])[... | [
1.3854509592056274,
1.1671589612960815,
2.277017116546631,
-3.105480909347534,
-1.495898962020874,
0.6789069771766663,
2.8631370067596436,
5.1817097663879395,
-1.392192006111145,
1.0431820154190063,
6.679141998291016,
-0.8671299815177917,
3.1356730461120605,
-2.4276070594787598,
-3.03721... | [
-2128912.75
] | [
4.752075672149658,
4.107680320739746,
-2.0384998321533203,
4.803091049194336,
-1.9037586450576782,
-3.066922187805176,
-40.810691833496094,
-22.086580276489258,
47.25635528564453,
-1.0853191614151,
-50.393402099609375,
26.36731719970703,
-5.237652778625488,
7.029836654663086,
1.891274333... |
[H:43][c:18]1[c:14]([c:20]([c:17]([c:23]2[c:24]1[O:9][C:12](=[N:8]2)[N:30]([H:50])[S:38](=[O:3])(=[O:4])[c:25]3[c:19]([c:21]([c:15]([c:16]([c:22]3[Cl:7])[H:41])[H:40])[Cl:6])[H:44])[H:42])[Cl:5])[H:39].[H:65][C@@:37]([C:11](=[O:2])[N:27]([H:47])[C:33]([H:56])([H:57])[H:58])([C:36]([H:63])([H:64])[C:35]([H:61])([H:62])[... | [
1.7578649520874023,
0.06376799941062927,
-2.1205220222473145,
-1.8433680534362793,
2.6868350505828857,
-1.602439045906067,
-1.1268199682235718,
-5.613936901092529,
1.8786009550094604,
-3.0606589317321777,
-6.084158897399902,
0.5006899833679199,
2.3147130012512207,
0.9270880222320557,
4.2... | [
-2128921
] | [
-0.23094457387924194,
9.71104907989502,
-2.3158693313598633,
1.2904318571090698,
2.148599863052368,
8.873658180236816,
-1.7937369346618652,
30.758874893188477,
-58.08432388305664,
37.033111572265625,
40.31471633911133,
-19.183748245239258,
-7.405559062957764,
-4.462473392486572,
-4.39220... |
[H:69][C@@:30]([C:11](=[O:2])[N:14]([H:40])[C:20]([H:50])([H:51])[H:52])([C:28]([H:67])([H:68])[C:26]([H:63])([H:64])[C:22]([H:55])([H:56])[N:16]([H:43])[C:12](=[N+:18]([H:45])[H:46])[N:13]([H:38])[H:39])[N:17]([H:44])[C:10](=[O:1])[C:19]([H:47])([H:48])[H:49].[H:59][C:24]([H:60])([C:25]([H:61])([H:62])[C:27]([H:65])([... | [
-0.8763859868049622,
5.2689208984375,
-5.0279622077941895,
-3.796226978302002,
1.069901943206787,
-3.910264015197754,
0.49480998516082764,
-3.630405902862549,
-0.25042301416397095,
1.3240519762039185,
-5.889163017272949,
1.500715970993042,
2.592397928237915,
-3.0109500885009766,
1.943393... | [
-1432096
] | [
-5.2296247482299805,
-9.300569534301758,
3.1478283405303955,
8.77116870880127,
-2.150937080383301,
10.450631141662598,
11.84160327911377,
-14.359848976135254,
-8.08813762664795,
1.9856218099594116,
13.171000480651855,
-19.318574905395508,
-42.33749771118164,
-20.970935821533203,
-1.22741... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
8.282541275024414,
3.93546199798584,
3.528810977935791,
5.636868000030518,
0.570592999458313,
3.8293769359588623,
-3.31296706199646,
-2.6174209117889404,
-3.5331690311431885,
-2.4126319885253906,
-4.039100170135498,
-1.716567039489746,
4.5703301429748535,
-1.033642053604126,
-2.262361049... | [
-2762585.25
] | [
0.5826057195663452,
15.828920364379883,
-56.05601119995117,
-43.945159912109375,
-11.908510208129883,
22.016510009765625,
1.8942269086837769,
10.050050735473633,
60.225547790527344,
-33.73987579345703,
91.7587661743164,
-1.731056809425354,
-11.55759334564209,
-2.4246435165405273,
11.9730... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
8.351941108703613,
5.0021281242370605,
-0.44311198592185974,
6.5481719970703125,
2.3053719997406006,
2.377763032913208,
-3.4162769317626953,
-3.3364810943603516,
-1.6467519998550415,
-2.671025037765503,
-4.230340003967285,
0.5247650146484375,
2.2083730697631836,
-0.733601987361908,
-1.35... | [
-2762591.75
] | [
-38.79765319824219,
-9.916852951049805,
4.347524642944336,
-58.641788482666016,
38.1667366027832,
-23.313060760498047,
-16.150419235229492,
39.445167541503906,
81.51514434814453,
-29.373157501220703,
81.97229766845703,
-22.921045303344727,
5.689938068389893,
21.872533798217773,
43.927249... |
[H:55][C@@:27]1([C@:28]([C@@:26]([O:6][C@:25]1([H:53])[C:23]([H:49])([H:50])[O:13][P:31](=[O:4])([O:9][H:35])[O:10][H:36])([H:54])[C:24]([H:51])([H:52])[O:14][P:32](=[O:5])([O:11][H:37])[O:12][H:38])([H:56])[O:8][H:34])[O:7][H:33].[H:59][C@@:30]([C:17](=[O:3])[N:19]([H:41])[C:22]([H:46])([H:47])[H:48])([C:29]([H:57])([... | [
1.2230600118637085,
-0.47065600752830505,
6.8573222160339355,
-0.441213995218277,
4.560368061065674,
3.2525789737701416,
-2.1383349895477295,
2.285849094390869,
6.083944797515869,
-0.9526450037956238,
-4.29576301574707,
-8.90280532836914,
-1.3589420318603516,
2.490365982055664,
-1.859837... | [
-1513651.5
] | [
-1.741452932357788,
-4.469238758087158,
-0.1991681307554245,
6.713418960571289,
9.488089561462402,
17.100709915161133,
9.317675590515137,
-0.7832703590393066,
-1.7165495157241821,
8.012840270996094,
-18.53700065612793,
0.09093231707811356,
-1.1177655458450317,
8.79906940460205,
-19.80738... |
[H:55][C@@:27]1([C@:28]([C@@:26]([O:6][C@:25]1([H:53])[C:23]([H:49])([H:50])[O:13][P:31](=[O:4])([O:9][H:35])[O:10][H:36])([H:54])[C:24]([H:51])([H:52])[O:14][P:32](=[O:5])([O:11][H:37])[O:12][H:38])([H:56])[O:8][H:34])[O:7][H:33].[H:59][C@@:30]([C:17](=[O:3])[N:19]([H:41])[C:22]([H:46])([H:47])[H:48])([C:29]([H:57])([... | [
-6.0295939445495605,
3.8368260860443115,
-1.1184899806976318,
-5.086085796356201,
-1.4959230422973633,
2.356368064880371,
-6.319746017456055,
2.3154280185699463,
2.9369430541992188,
10.396764755249023,
-0.885686993598938,
-2.5973589420318604,
-0.6554750204086304,
-0.11011900007724762,
1.... | [
-1513658.375
] | [
3.6032464504241943,
4.12977933883667,
-0.4481194019317627,
-22.44818687438965,
-4.486250400543213,
-5.700865268707275,
-0.0855676606297493,
-3.8651065826416016,
-8.062196731567383,
2.5365078449249268,
6.131647109985352,
7.863926410675049,
4.163520812988281,
14.561775207519531,
-16.968915... |
[H:55][C@@:27]1([C@:28]([C@@:26]([O:6][C@@:25]1([H:53])[C:23]([H:49])([H:50])[O:13][P:31](=[O:4])([O:9][H:35])[O:10][H:36])([H:54])[C:24]([H:51])([H:52])[O:14][P:32](=[O:5])([O:11][H:37])[O:12][H:38])([H:56])[O:8][H:34])[O:7][H:33].[H:59][C@@:30]([C:17](=[O:3])[N:19]([H:41])[C:22]([H:46])([H:47])[H:48])([C:29]([H:57])(... | [
2.490828037261963,
3.8801109790802,
1.1381750106811523,
1.6919540166854858,
3.918292999267578,
-4.069492816925049,
3.1754651069641113,
6.433917999267578,
-0.765870988368988,
-5.077484130859375,
-7.801239013671875,
1.7633980512619019,
-1.9477360248565674,
-0.346792995929718,
-2.1361489295... | [
-1513666.875
] | [
3.6505749225616455,
0.7097625136375427,
-12.425400733947754,
14.401750564575195,
12.664814949035645,
-16.36199188232422,
3.875673532485962,
-9.912206649780273,
-0.9412371516227722,
15.12167739868164,
5.014486312866211,
-10.15359878540039,
13.134199142456055,
-5.611841201782227,
7.1908330... |
[H:55][C@@:27]1([C@:28]([C@@:26]([O:6][C@@:25]1([H:53])[C:23]([H:49])([H:50])[O:13][P:31](=[O:4])([O:9][H:35])[O:10][H:36])([H:54])[C:24]([H:51])([H:52])[O:14][P:32](=[O:5])([O:11][H:37])[O:12][H:38])([H:56])[O:8][H:34])[O:7][H:33].[H:59][C@@:30]([C:17](=[O:3])[N:19]([H:41])[C:22]([H:46])([H:47])[H:48])([C:29]([H:57])(... | [
-1.781728982925415,
4.779808044433594,
-1.2668780088424683,
-0.8749269843101501,
3.72537899017334,
3.84553599357605,
-2.07442307472229,
6.930446147918701,
1.0261880159378052,
4.3461761474609375,
-7.42533016204834,
0.12277600169181824,
2.120457887649536,
-0.5993430018424988,
2.21498894691... | [
-1513655.25
] | [
-3.629913330078125,
-1.6048130989074707,
12.851832389831543,
-12.703288078308105,
0.6318908333778381,
14.591425895690918,
-5.242428302764893,
-11.188127517700195,
3.6528542041778564,
-1.1738406419754028,
12.46823501586914,
7.683038711547852,
9.76201343536377,
-10.98102855682373,
-0.53564... |
[H:24][c:10]1[c:8]([c:12]([c:9]([c:11]([c:13]1[S:4][H:20])[H:25])[H:23])[Br:3])[H:22].[H:36][C@@:19]([C:7](=[O:2])[N:14]([H:26])[C:17]([H:31])([H:32])[H:33])([C:18]([H:34])([H:35])[S:5][H:21])[N:15]([H:27])[C:6](=[O:1])[C:16]([H:28])([H:29])[H:30] | [
-1.0699399709701538,
-2.9310109615325928,
3.0617079734802246,
0.25444599986076355,
-2.5884780883789062,
-1.9469120502471924,
1.6309289932250977,
6.884068965911865,
2.4051270484924316,
-0.3420409858226776,
2.18927001953125,
-1.5862419605255127,
2.017719030380249,
-0.15904900431632996,
-1.... | [
-2571449
] | [
-2.9554691314697266,
0.8589174747467041,
5.83139705657959,
-8.503606796264648,
2.8601458072662354,
3.024014472961426,
-2.0316529273986816,
-7.979394435882568,
-5.733179092407227,
-7.151150703430176,
4.729812145233154,
-4.868887424468994,
23.682043075561523,
-12.084257125854492,
1.5975285... |
[H:56][C@@:28]1([C@@:27]([C@@:24]([O:6][C@:26]1([H:54])[C:23]([H:49])([H:50])[O:13][P:31](=[O:4])([O:9][H:35])[O:10][H:36])([H:51])[O:14][P:32](=[O:5])([O:11][H:37])[O:12][H:38])([H:55])[O:7][H:33])[O:8][H:34].[H:59][C@@:30]([C:17](=[O:3])[N:19]([H:41])[C:22]([H:46])([H:47])[H:48])([C:29]([H:57])([H:58])[C:25]([H:52])(... | [
-4.353301048278809,
-3.6902849674224854,
-4.763568878173828,
0.2254219949245453,
-2.5695950984954834,
-3.3236401081085205,
-5.006622791290283,
-0.2306089997291565,
-3.0276501178741455,
-0.13934600353240967,
5.266933917999268,
6.359170913696289,
3.9178988933563232,
-2.375952959060669,
1.4... | [
-1513651
] | [
-3.3290228843688965,
6.167479038238525,
4.3405842781066895,
-6.684107780456543,
0.9294370412826538,
-17.905759811401367,
8.523083686828613,
-8.349353790283203,
6.043152809143066,
-17.37336540222168,
44.97367477416992,
-34.97257614135742,
13.679394721984863,
10.246429443359375,
-8.5783090... |
[H:24][c:13]1[c:11]([c:15]([c:12]([c:14]([c:16]1[N:18]2[C:9](=[O:2])[C:7](=[C:5]([N+:17]3=[C:10]2[S:4][C:6](=[C:8]3[H:21])[H:19])[O-:1])[H:20])[H:25])[H:23])[Cl:3])[H:22].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:4... | [
-1.9625810384750366,
-1.6751279830932617,
3.58758807182312,
1.3341100215911865,
1.223620057106018,
2.6658949851989746,
2.800579071044922,
3.2950499057769775,
-3.3626320362091064,
-1.3969089984893799,
-1.0637580156326294,
-1.0480610132217407,
-1.205333948135376,
-1.257262945175171,
2.7621... | [
-1950619
] | [
-50.408687591552734,
-49.854461669921875,
30.096349716186523,
-14.873519897460938,
-14.772943496704102,
-51.74985885620117,
11.294478416442871,
9.091961860656738,
-38.42494201660156,
-10.564713478088379,
0.8713650107383728,
-10.054417610168457,
48.90592575073242,
71.36643981933594,
59.14... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
9.36332893371582,
0.679876983165741,
2.2422659397125244,
5.483806133270264,
-0.20186300575733185,
4.007075786590576,
-4.176723003387451,
-1.628456950187683,
-3.9234559535980225,
-3.787781000137329,
-3.456641912460327,
-2.4237160682678223,
3.009967088699341,
-3.7264370918273926,
-1.015884... | [
-2762613
] | [
9.172749519348145,
9.627164840698242,
-12.464972496032715,
-40.950496673583984,
-4.79165506362915,
-11.915335655212402,
6.278496742248535,
21.06704330444336,
60.13264083862305,
8.397004127502441,
69.7976303100586,
27.309268951416016,
-10.851755142211914,
3.641221284866333,
2.242424249649... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
9.222418785095215,
1.2818089723587036,
1.3291020393371582,
5.89014196395874,
-1.0993560552597046,
3.131805896759033,
-4.935359001159668,
-2.399271011352539,
-3.0647261142730713,
-4.254536151885986,
-3.652582883834839,
-1.1604479551315308,
3.0208449363708496,
-3.3519608974456787,
-2.51789... | [
-2762622
] | [
28.26886749267578,
23.839099884033203,
-0.7098099589347839,
2.5952048301696777,
23.466503143310547,
-58.63980484008789,
33.687400817871094,
46.352317810058594,
53.8509407043457,
9.705753326416016,
57.20706558227539,
10.068092346191406,
5.049405097961426,
20.00351333618164,
33.53534317016... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
9.002433776855469,
2.875174045562744,
1.8644729852676392,
6.368418216705322,
-0.13430599868297577,
3.896306037902832,
-3.4075870513916016,
-2.9350669384002686,
-2.903981924057007,
-3.294167995452881,
-3.6540699005126953,
-0.6136350035667419,
2.5325310230255127,
-1.8567559719085693,
-1.37... | [
-2762608
] | [
-1.7191463708877563,
-4.5588297843933105,
12.071296691894531,
-2.2720651626586914,
-5.373481750488281,
-41.71936798095703,
-19.035512924194336,
29.76944923400879,
25.14267921447754,
-17.719236373901367,
48.674129486083984,
-5.835766792297363,
-5.136679172515869,
6.7272138595581055,
24.26... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
9.352615356445312,
3.4039900302886963,
4.414115905761719,
5.970345973968506,
0.6669859886169434,
5.374168872833252,
-2.0617148876190186,
-1.6481120586395264,
-3.5868890285491943,
-1.7696470022201538,
-3.1145811080932617,
-1.6695770025253296,
3.4430489540100098,
-0.9850580096244812,
-0.38... | [
-2762623.5
] | [
-32.020668029785156,
-30.23986053466797,
-9.462249755859375,
-32.97464370727539,
-37.89258575439453,
26.783308029174805,
12.559749603271484,
21.246015548706055,
-2.920116424560547,
-32.652015686035156,
79.12455749511719,
-5.127655029296875,
-2.1221678256988525,
-8.575509071350098,
-22.57... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
9.477066993713379,
2.078150987625122,
1.089751958847046,
6.125120162963867,
1.1653109788894653,
3.6960721015930176,
-3.069694995880127,
-3.332411050796509,
-2.8998420238494873,
-2.851041078567505,
-4.149507999420166,
-0.6704540252685547,
2.4953579902648926,
-2.090588092803955,
-0.5546100... | [
-2762605.25
] | [
-29.43793296813965,
-5.7658233642578125,
-7.518154144287109,
-47.929100036621094,
-15.793848037719727,
67.14643096923828,
-21.90435028076172,
53.93113708496094,
53.191959381103516,
-11.214609146118164,
81.10974884033203,
-7.216320991516113,
-24.602205276489258,
-13.673370361328125,
6.397... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
7.850844860076904,
1.8878589868545532,
3.34586501121521,
4.232649803161621,
-0.4656679928302765,
3.9892170429229736,
-4.070201873779297,
-1.7287720441818237,
-4.644527912139893,
-4.280623912811279,
-3.2313380241394043,
-2.7691709995269775,
2.519239902496338,
-2.2359509468078613,
-2.05333... | [
-2762626.75
] | [
5.320978164672852,
-16.284090042114258,
-7.714893341064453,
-33.24724578857422,
12.361211776733398,
-22.9818172454834,
-34.162715911865234,
20.567258834838867,
70.48802947998047,
-0.28673863410949707,
47.78215408325195,
6.000001907348633,
-13.662872314453125,
17.692584991455078,
31.49027... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
10.662830352783203,
0.35222500562667847,
3.608304023742676,
6.787749767303467,
-1.2868210077285767,
4.890289783477783,
-2.5332939624786377,
-2.2102129459381104,
-3.024380922317505,
-2.800748109817505,
-2.730686902999878,
-0.6131510138511658,
3.3427059650421143,
-3.0441548824310303,
-0.20... | [
-2762582.75
] | [
-84.00703430175781,
-4.124619007110596,
-24.291133880615234,
-54.005130767822266,
-18.80168914794922,
13.061655044555664,
-12.23176383972168,
41.45410919189453,
39.654144287109375,
-6.459578514099121,
56.67836380004883,
-39.24348449707031,
-1.648800015449524,
9.596457481384277,
5.1042528... |
[H:41][c:15]1[c:16]([c:22]([c:31]2[c:29]([c:19]1[H:45])[C:13](=[C:14]([N:35]2[S:36](=[O:3])(=[O:4])[c:32]3[c:23]([c:26]([c:17]([c:18]([c:28]3[O:9][H:37])[H:44])[H:43])[O:8][c:27]4[c:24]([c:20]([c:30]([c:21]([c:25]4[Cl:6])[H:47])[N:34]5[C:11](=[O:2])[N:33]([C:10](=[O:1])[C:12](=[N:7]5)[H:38])[H:50])[H:46])[Cl:5])[H:49])... | [
8.783300399780273,
2.441970109939575,
3.185697078704834,
5.082588195800781,
0.46942898631095886,
4.169818878173828,
-3.5013539791107178,
-2.034872055053711,
-4.222939968109131,
-3.364516019821167,
-3.5335628986358643,
-2.4418270587921143,
3.4327120780944824,
-2.3969149589538574,
-1.90336... | [
-2762610.25
] | [
-1.3834511041641235,
1.42264723777771,
-28.214406967163086,
-53.90870666503906,
-9.371635437011719,
-20.044363021850586,
-23.85844612121582,
37.516178131103516,
106.27967834472656,
-16.67168426513672,
44.45747756958008,
51.94093322753906,
-8.252141952514648,
19.222063064575195,
25.042770... |
[H:37][c:12]1[c:13]([c:21]([c:26]([c:22]([c:14]1[H:39])[H:47])[C:35]([H:61])([H:62])[C@@:36]([H:63])([C:9](=[O:2])[N:28]([H:50])[C:33]([H:56])([H:57])[H:58])[N:30]([H:52])[C:8](=[O:1])[C:31]([H:53])([H:54])[H:55])[H:46])[H:38].[H:44][c:19]1[c:15]([c:23]([c:16]([c:20]([c:25]1[C:34]([H:59])([H:60])[N:29]([H:51])[c:24]2[c... | [
-4.51072883605957,
-2.2323479652404785,
7.055583953857422,
-1.4249579906463623,
0.28349700570106506,
7.876581192016602,
6.898653984069824,
4.929597854614258,
-5.8425798416137695,
-1.6022690534591675,
-0.055518001317977905,
-2.654186964035034,
-1.3208630084991455,
2.134021043777466,
-2.59... | [
-1124903.375
] | [
8.686022758483887,
6.873512268066406,
1.0079503059387207,
-6.405023574829102,
0.4509451985359192,
-18.656526565551758,
-9.147542953491211,
-6.159114360809326,
-3.8426613807678223,
10.324865341186523,
17.957740783691406,
9.347103118896484,
8.247114181518555,
-24.78136444091797,
2.27716541... |
[H:39][c:17]1[c:18]([c:22]([c:24]([c:23]([c:19]1[H:41])[Cl:8])[C:10](=[O:1])[N:28]([H:47])[c:25]2[c:20]([c:15]([n:9][c:16]([c:21]2[H:43])[N:27]([H:46])[C:12](=[O:3])[C@@:35]3([C@:34]([C:33]3([H:56])[H:57])([H:58])[F:6])[H:59])[H:38])[H:42])[Cl:7])[H:40].[H:62][C@@:37]([C:14](=[O:5])[N:29]([H:48])[C:32]([H:53])([H:54])[... | [
0.9353820085525513,
-1.8846369981765747,
3.7795119285583496,
-1.5327579975128174,
6.338761806488037,
-1.6304270029067993,
1.0045750141143799,
-5.831528186798096,
-1.9788399934768677,
1.4800089597702026,
5.134712219238281,
1.7238479852676392,
-3.0278160572052,
3.203277111053467,
1.1265230... | [
-1641894.125
] | [
3.1940066814422607,
-2.343698263168335,
-19.982101440429688,
-8.874370574951172,
2.527238368988037,
6.080728054046631,
-12.494370460510254,
-5.629919052124023,
5.213999271392822,
7.911774158477783,
-23.3095760345459,
1.9808677434921265,
11.909438133239746,
6.522047519683838,
-1.228881716... |
[H:37][c:12]1[c:13]([c:21]([c:26]([c:22]([c:14]1[H:39])[H:47])[C:35]([H:61])([H:62])[C@@:36]([H:63])([C:9](=[O:2])[N:28]([H:50])[C:33]([H:56])([H:57])[H:58])[N:30]([H:52])[C:8](=[O:1])[C:31]([H:53])([H:54])[H:55])[H:46])[H:38].[H:44][c:19]1[c:15]([c:23]([c:16]([c:20]([c:25]1[C:34]([H:59])([H:60])[N:29]([H:51])[c:24]2[c... | [
4.747097969055176,
3.601130962371826,
-6.00311279296875,
0.0031739999540150166,
1.5498570203781128,
-7.82203483581543,
-6.279015064239502,
-5.446867942810059,
5.925937175750732,
-1.5650229454040527,
1.791659951210022,
3.026453971862793,
-0.6421409845352173,
0.6417909860610962,
1.39973199... | [
-1124900.375
] | [
8.056653022766113,
0.9182938933372498,
3.682899236679077,
-0.9860137701034546,
2.9577579498291016,
15.771122932434082,
9.462371826171875,
5.932461261749268,
3.8964881896972656,
21.934627532958984,
-12.67203426361084,
-4.727417945861816,
5.46258544921875,
10.494466781616211,
26.3148727416... |
[H:43][C@@:21]([C:11](=[O:4])[N:12]([H:23])[C:17]([H:34])([H:35])[H:36])([C:20]([H:41])([H:42])[S:7][H:22])[N:13]([H:24])[C:8](=[O:1])[C:16]([H:31])([H:32])[H:33].[H:25][C:14]([H:26])([H:27])[O:5][C:9](=[O:2])[C:18]([H:37])([H:38])[C:19]([H:39])([H:40])[C:10](=[O:3])[O:6][C:15]([H:28])([H:29])[H:30] | [
2.557868003845215,
5.907752990722656,
0.3265039920806885,
-3.622076988220215,
-3.6256299018859863,
-1.3769400119781494,
-0.3182550072669983,
-1.8783440589904785,
-0.8532180190086365,
3.765866994857788,
1.5107189416885376,
0.9073500037193298,
-3.0193369388580322,
-3.542160987854004,
0.839... | [
-897108.1875
] | [
2.6508495807647705,
-0.15212661027908325,
-3.493346929550171,
15.05034065246582,
3.5327422618865967,
41.662479400634766,
12.947858810424805,
-5.736242294311523,
-40.35206604003906,
-8.857426643371582,
7.099238872528076,
-4.427637577056885,
5.092540264129639,
-4.68487548828125,
-19.050813... |
[H:43][C@@:21]([C:11](=[O:4])[N:12]([H:23])[C:17]([H:34])([H:35])[H:36])([C:20]([H:41])([H:42])[S:7][H:22])[N:13]([H:24])[C:8](=[O:1])[C:16]([H:31])([H:32])[H:33].[H:25][C:14]([H:26])([H:27])[O:5][C:9](=[O:2])[C:18]([H:37])([H:38])[C:19]([H:39])([H:40])[C:10](=[O:3])[O:6][C:15]([H:28])([H:29])[H:30] | [
0.034954000264406204,
2.9019830226898193,
3.8504478931427,
2.919706106185913,
-2.0100409984588623,
-3.1571249961853027,
1.6595669984817505,
-2.0962350368499756,
0.2043839991092682,
-2.818113088607788,
1.1610909700393677,
-0.5093330144882202,
3.1008219718933105,
0.261370986700058,
-2.8891... | [
-897108.75
] | [
6.35509729385376,
2.6355347633361816,
5.996152877807617,
3.51535701751709,
44.157470703125,
8.381600379943848,
-14.328747749328613,
-38.99466323852539,
-14.898274421691895,
3.8806111812591553,
7.709135055541992,
5.028882026672363,
-8.071646690368652,
-14.969468116760254,
1.66325271129608... |
[H:43][C@@:21]([C:11](=[O:4])[N:12]([H:23])[C:17]([H:34])([H:35])[H:36])([C:20]([H:41])([H:42])[S:7][H:22])[N:13]([H:24])[C:8](=[O:1])[C:16]([H:31])([H:32])[H:33].[H:25][C:14]([H:26])([H:27])[O:5][C:9](=[O:2])[C:18]([H:37])([H:38])[C:19]([H:39])([H:40])[C:10](=[O:3])[O:6][C:15]([H:28])([H:29])[H:30] | [
-1.7430870532989502,
-4.105111122131348,
1.497230052947998,
-0.6657310128211975,
2.3086071014404297,
0.17401400208473206,
3.6562581062316895,
4.4355340003967285,
0.5521680116653442,
-2.2655200958251953,
-2.057892084121704,
-2.3933498859405518,
-0.3595240116119385,
2.6290531158447266,
2.4... | [
-897113.9375
] | [
-2.6463139057159424,
6.339051723480225,
-1.4426876306533813,
6.962615966796875,
3.3949248790740967,
41.150413513183594,
0.9191595315933228,
-4.085811614990234,
-43.9439582824707,
2.5382096767425537,
3.5353641510009766,
9.64255428314209,
5.105713844299316,
0.6762535572052002,
-15.88804626... |
[H:43][C@:20]1([C:17]([C:14]([C:13]([N:10]1[C:7](=[O:1])[C:11]([H:25])([H:26])[H:27])([H:31])[H:32])([H:33])[H:34])([H:37])[H:38])[C:8](=[O:2])[N:9]([H:24])[C:12]([H:28])([H:29])[H:30].[H:35][C@:15]1([C@@:16]([C:19]([S:21](=[O:3])(=[O:4])[C:18]1([H:39])[H:40])([H:41])[H:42])([H:36])[O:6][H:23])[O:5][H:22] | [
-1.3505419492721558,
-2.379075050354004,
-0.18668000400066376,
-2.891664981842041,
0.4603169858455658,
-2.803760051727295,
-2.487122058868408,
2.1274430751800537,
3.568311929702759,
-1.9192390441894531,
2.0167651176452637,
1.1768529415130615,
1.5626649856567383,
1.4971200227737427,
1.500... | [
-897082.6875
] | [
-5.701845169067383,
9.12378978729248,
-4.333830833435059,
8.147720336914062,
6.4333271980285645,
11.731947898864746,
40.077152252197266,
-16.885028839111328,
-17.057294845581055,
26.345294952392578,
-14.65524673461914,
27.13960075378418,
4.453141212463379,
-10.331781387329102,
-3.7886745... |
[H:33][c:16]1[c:15]([c:17]([c:19]([c:18]([c:20]1[C:26]([H:44])([H:45])[H:46])[Cl:7])[C:13](=[O:4])[C:25]([H:42])([H:43])[C:12](=[O:3])[C:10](=[O:1])[O:8][H:31])[F:6])[H:32].[H:54][C@@:30]([C:14](=[O:5])[N:21]([H:34])[C:27]([H:47])([H:48])[H:49])([C:29]([H:52])([H:53])[C:28]([H:50])([H:51])[S:9][C:23]([H:36])([H:37])[H:... | [
6.150210857391357,
2.358802080154419,
-1.463729977607727,
0.6786590218544006,
3.8712310791015625,
3.4939730167388916,
3.874845027923584,
2.8549020290374756,
-3.0058820247650146,
2.847681999206543,
0.39122000336647034,
-4.15634298324585,
-0.039462000131607056,
-0.536067008972168,
4.142950... | [
-1416688.125
] | [
-43.6353874206543,
-17.226055145263672,
14.375189781188965,
4.058218955993652,
0.8177801370620728,
0.7781559228897095,
20.812238693237305,
-39.38201141357422,
46.34690475463867,
-10.439475059509277,
-5.297079086303711,
31.75834846496582,
-11.001992225646973,
4.274237155914307,
-7.2157211... |
[H:33][c:16]1[c:15]([c:17]([c:19]([c:18]([c:20]1[C:26]([H:44])([H:45])[H:46])[Cl:7])[C:13](=[O:4])[C:25]([H:42])([H:43])[C:12](=[O:3])[C:10](=[O:1])[O:8][H:31])[F:6])[H:32].[H:54][C@@:30]([C:14](=[O:5])[N:21]([H:34])[C:27]([H:47])([H:48])[H:49])([C:29]([H:52])([H:53])[C:28]([H:50])([H:51])[S:9][C:23]([H:36])([H:37])[H:... | [
6.217016220092773,
6.985408782958984,
0.4310629963874817,
-2.5667788982391357,
-5.479319095611572,
1.848173975944519,
3.9176530838012695,
7.499029159545898,
-1.081352949142456,
2.9240291118621826,
5.002164840698242,
-2.2203369140625,
0.8737779855728149,
-1.9189560413360596,
1.19436597824... | [
-1416687
] | [
-43.184608459472656,
-15.934118270874023,
15.63271713256836,
1.9687024354934692,
5.50631856918335,
-6.021093845367432,
22.237123489379883,
-39.14994812011719,
45.11463165283203,
-10.593303680419922,
-3.92091965675354,
32.030128479003906,
-6.289013862609863,
1.5392787456512451,
8.70486164... |
[H:43][c:18]1[c:14]([c:20]([c:17]([c:23]2[c:24]1[O:9][C:12](=[N:8]2)[N:30]([H:50])[S:38](=[O:3])(=[O:4])[c:25]3[c:19]([c:21]([c:15]([c:16]([c:22]3[Cl:7])[H:41])[H:40])[Cl:6])[H:44])[H:42])[Cl:5])[H:39].[H:65][C@@:37]([C:11](=[O:2])[N:27]([H:47])[C:33]([H:56])([H:57])[H:58])([C:36]([H:63])([H:64])[C:35]([H:61])([H:62])[... | [
-0.4107249975204468,
2.66684889793396,
-0.3891170024871826,
3.3819570541381836,
0.4530610144138336,
-1.2545009851455688,
-2.664555072784424,
-1.9472060203552246,
5.042669773101807,
-0.7994930148124695,
-1.657776951789856,
6.559782028198242,
-3.1827049255371094,
-2.675075054168701,
-2.666... | [
-2128920.5
] | [
5.380558490753174,
2.2382171154022217,
-8.59593391418457,
-4.229760646820068,
-6.614386558532715,
-4.67099666595459,
41.74871826171875,
48.50918197631836,
-14.82478141784668,
-0.9810748100280762,
32.71534729003906,
-47.58560562133789,
5.745566368103027,
0.6827530860900879,
7.877863407135... |
[H:42][c:18]1[c:19]([c:24]([c:29]2[c:28]([c:23]1[H:47])[C:17](=[C:16]([N:32]2[H:50])[H:41])[C:37]([H:59])([H:60])[C@@:38]([H:61])([C:11](=[O:3])[N:33]([H:51])[C:36]([H:56])([H:57])[H:58])[N:34]([H:52])[C:10](=[O:2])[C:35]([H:53])([H:54])[H:55])[H:48])[H:43].[H:45][c:21]1[c:20]([c:25]([c:26]([c:22]([c:27]1[S:8][C:12]2=[... | [
-2.3627870082855225,
1.303805947303772,
2.6911609172821045,
-3.699338912963867,
1.8566499948501587,
0.21946300566196442,
0.29511401057243347,
4.595897197723389,
-0.4478299915790558,
7.035299777984619,
-4.151443958282471,
3.0478789806365967,
6.542126178741455,
-3.4343459606170654,
-0.0376... | [
-1816061.625
] | [
14.025214195251465,
-22.285070419311523,
-9.448267936706543,
6.840304374694824,
-6.285810947418213,
-5.481097221374512,
-12.453349113464355,
-2.959681272506714,
-0.9916701316833496,
-9.467228889465332,
9.832254409790039,
-3.617605686187744,
-7.23460054397583,
7.139139652252197,
9.9472560... |
[H:33][C:12]1=[C:11]([S:7][C:16](=[C:13]1[H:34])[C:25]([H:47])([H:48])[N:22]([H:40])[S:31](=[O:5])(=[O:6])[C:18]2=[C:15]([C:14](=[C:17]([S:8]2)[S:30](=[O:3])(=[O:4])[N:21]([H:38])[H:39])[H:35])[H:36])[H:32].[H:55][C@:29]1([C:28]([C:27]([C:26]([N:20]1[C:9](=[O:1])[C:23]([H:41])([H:42])[H:43])([H:49])[H:50])([H:51])[H:52... | [
1.0174399614334106,
-1.5490740537643433,
-0.22442300617694855,
3.0376999378204346,
0.12524600327014923,
3.3461050987243652,
-4.863924980163574,
-4.105521202087402,
2.297498941421509,
-6.766432762145996,
-4.218915939331055,
0.7468640208244324,
-4.385284900665283,
0.5009880065917969,
-3.72... | [
-1835701
] | [
1.8498345613479614,
13.582667350769043,
2.2790424823760986,
5.58050012588501,
-0.8221226334571838,
-8.790071487426758,
4.2681732177734375,
9.678545951843262,
-43.890380859375,
31.184614181518555,
29.523250579833984,
-12.423386573791504,
15.808183670043945,
-3.542875051498413,
53.29703521... |
[H:34][c:15]1[c:16]([c:18]([c:20]([c:19]([c:17]1[H:36])[H:38])[N:21]2[C:13](=[S:5])[S:9][C:14](=[N:6]2)[S:10][C:26]([H:47])([H:48])[C:27]([H:49])([H:50])[C:29]([H:53])([H:54])[S:31](=[O:3])(=[O:4])[O:8][H:33])[H:37])[H:35].[H:55][C@@:30]([C:12](=[O:2])[N:22]([H:39])[C:25]([H:44])([H:45])[H:46])([C:28]([H:51])([H:52])[O... | [
-4.386809825897217,
0.8152279853820801,
-4.427962779998779,
-6.8888092041015625,
-1.7570569515228271,
-0.303723007440567,
6.883431911468506,
-1.0953940153121948,
-1.684116005897522,
4.509820938110352,
-0.6299780011177063,
-1.355754017829895,
2.1111950874328613,
0.12805500626564026,
5.993... | [
-1835721.75
] | [
4.756414890289307,
4.009195804595947,
-2.352909564971924,
5.299534797668457,
-2.717266321182251,
-0.959343433380127,
-19.387842178344727,
50.53942108154297,
-1.5583561658859253,
29.707468032836914,
33.81525421142578,
-6.250674724578857,
17.653589248657227,
5.810333251953125,
-16.16393280... |
[H:34][c:15]1[c:16]([c:18]([c:20]([c:19]([c:17]1[H:36])[H:38])[N:21]2[C:13](=[S:5])[S:9][C:14](=[N:6]2)[S:10][C:26]([H:47])([H:48])[C:27]([H:49])([H:50])[C:29]([H:53])([H:54])[S:31](=[O:3])(=[O:4])[O:8][H:33])[H:37])[H:35].[H:55][C@@:30]([C:12](=[O:2])[N:22]([H:39])[C:25]([H:44])([H:45])[H:46])([C:28]([H:51])([H:52])[O... | [
-2.409360885620117,
3.7825450897216797,
-5.896813869476318,
-4.479278087615967,
0.8591229915618896,
-1.6117689609527588,
5.496324062347412,
-2.859947919845581,
-0.4677850008010864,
3.118504047393799,
-2.4918251037597656,
-0.0558289997279644,
0.7199429869651794,
-1.6904799938201904,
7.241... | [
-1835721.5
] | [
3.266373634338379,
6.511843681335449,
-3.331516742706299,
2.6813926696777344,
-3.5715246200561523,
-2.0229501724243164,
-21.6536808013916,
50.648353576660156,
-1.1007158756256104,
27.384889602661133,
34.47923278808594,
-7.010093688964844,
17.111507415771484,
6.259775161743164,
-16.479452... |
[H:34][c:9]1[c:10]([c:15]([c:21]([c:16]([c:11]1[H:36])[H:41])[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:7](=[O:2])[N:26]([H:46])[C:31]([H:55])([H:56])[H:57])[N:27]([H:47])[C:6](=[O:1])[C:29]([H:49])([H:50])[H:51])[H:40])[H:35].[H:38][c:13]1[c:20]([c:14]([c:19]([c:12]([c:18]1[Br:3])[H:37])[Br:4])[H:39])[N:25]([H:45])[C:8... | [
-3.677678108215332,
1.5017900466918945,
-5.474462032318115,
-3.604702949523926,
2.767241954803467,
-0.9884139895439148,
2.803554058074951,
2.1368730068206787,
5.7826337814331055,
1.7379289865493774,
-3.4938700199127197,
6.076488971710205,
2.9060940742492676,
0.8884940147399902,
0.7218790... | [
-4091083
] | [
0.8665778636932373,
2.9763741493225098,
-0.3544265031814575,
8.053008079528809,
-3.074434280395508,
-10.27223014831543,
-0.11193201690912247,
-14.822550773620605,
-7.731353759765625,
5.3534770011901855,
13.225850105285645,
-9.358254432678223,
-1.1376328468322754,
-6.824311256408691,
2.07... |
[H:37][c:15]1[c:11]([c:18]([c:12]([c:16]([c:20]1[C:28]([H:53])([H:54])[C@@:29]([H:55])([C:7](=[O:2])[N:22]([H:41])[C:27]([H:50])([H:51])[H:52])[N:23]([H:42])[C:6](=[O:1])[C:25]([H:45])([H:46])[H:47])[H:38])[H:34])[O:4][H:30])[H:33].[H:35][c:13]1[c:9]([c:17]([c:10]([c:14]([c:19]1[C:26]([H:48])([H:49])[S:5][C:8](=[N+:24]... | [
-2.247062921524048,
-2.830997943878174,
2.2237040996551514,
-3.2137880325317383,
0.6996170282363892,
3.858920097351074,
0.28540098667144775,
-1.8532370328903198,
0.41892099380493164,
-1.4194329977035522,
5.4760870933532715,
-0.6678209900856018,
5.331571102142334,
-1.5529069900512695,
-4.... | [
-1305640.25
] | [
2.46199107170105,
8.386462211608887,
-2.5627501010894775,
7.0653862953186035,
-3.674816608428955,
-12.291892051696777,
7.510753154754639,
2.596714496612549,
-8.227348327636719,
13.782139778137207,
-5.753376007080078,
-10.193230628967285,
2.7472307682037354,
-1.7956105470657349,
4.7611961... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])[N:4]=[C:24]([H:38])[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:3])[O-:2])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46... | [
-4.894312858581543,
-3.3415849208831787,
-1.1868560314178467,
9.479385375976562,
-1.9878690242767334,
2.0180439949035645,
9.41459846496582,
0.18863800168037415,
1.9846229553222656,
-1.2060120105743408,
-1.3312989473342896,
0.07406000047922134,
-5.6615400314331055,
-1.1712839603424072,
-1... | [
-1744268.125
] | [
26.97016143798828,
17.904590606689453,
34.61468505859375,
-48.29524230957031,
49.40738296508789,
-1.007651448249817,
-8.704075813293457,
-7.900760173797607,
3.1854379177093506,
130.78756713867188,
-4.856204986572266,
49.255638122558594,
30.917264938354492,
-67.6778793334961,
22.214138031... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])/[N:4]=[C:24](\[H:38])/[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:2])[O-:3])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O... | [
-5.017000198364258,
1.6671940088272095,
1.5598180294036865,
9.443516731262207,
1.2431520223617554,
2.5607290267944336,
9.728951454162598,
-0.7472389936447144,
1.708111047744751,
-1.1220200061798096,
0.20096799731254578,
0.288116991519928,
-5.701304912567139,
0.9910410046577454,
-0.505225... | [
-1744248.25
] | [
41.66289138793945,
-14.377764701843262,
-15.12060546875,
-24.179847717285156,
-30.698440551757812,
-18.94443702697754,
-38.93479537963867,
37.61739730834961,
7.497654914855957,
165.55690002441406,
-32.19243240356445,
8.563884735107422,
78.61212921142578,
-19.41243553161621,
-15.360694885... |
[H:34][c:9]1[c:10]([c:15]([c:21]([c:16]([c:11]1[H:36])[H:41])[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:7](=[O:2])[N:26]([H:46])[C:31]([H:55])([H:56])[H:57])[N:27]([H:47])[C:6](=[O:1])[C:29]([H:49])([H:50])[H:51])[H:40])[H:35].[H:38][c:13]1[c:20]([c:14]([c:19]([c:12]([c:18]1[Br:3])[H:37])[Br:4])[H:39])[N:25]([H:45])[C:8... | [
-5.56456995010376,
-1.7516939640045166,
3.5408949851989746,
-3.930643081665039,
-2.4364941120147705,
-0.5952979922294617,
4.96040678024292,
-1.5864590406417847,
-4.21737813949585,
3.574212074279785,
3.9764840602874756,
-4.543432235717773,
3.2230730056762695,
-0.7352139949798584,
0.586197... | [
-4091082
] | [
1.2945027351379395,
-3.26430082321167,
0.3383858799934387,
2.2589309215545654,
13.789883613586426,
3.8843963146209717,
-3.593465805053711,
14.298432350158691,
7.583158493041992,
3.0017340183258057,
-13.41572380065918,
9.55457878112793,
-0.5536206960678101,
5.702816009521484,
-1.382746815... |
[H:31][C:7]1=[C:8]([N:14]([C:9](=[N+:10]1[H:33])[H:32])[H:38])[C:25]([H:60])([H:61])[C@@:28]([H:66])([C:6](=[O:2])[N:11]([H:34])[C:16]([H:42])([H:43])[H:44])[N:13]([H:37])[C:5](=[O:1])[C:15]([H:39])([H:40])[H:41].[H:47][C:18]1([C:19]([C:21]([C:24]([C:22]([C:20]1([H:51])[H:52])([H:55])[H:56])([H:59])[C:27]([H:64])([H:65... | [
0.583109974861145,
-1.1951210498809814,
-9.05864429473877,
1.1415009498596191,
2.831800937652588,
-5.128543853759766,
2.1301610469818115,
0.2762629985809326,
2.2790260314941406,
2.7635350227355957,
-1.6948579549789429,
3.511399984359741,
0.03416699916124344,
-0.4867039918899536,
-8.23561... | [
-1043050.375
] | [
2.9539170265197754,
-1.4935072660446167,
1.3553519248962402,
-5.15503454208374,
3.696380853652954,
7.8965744972229,
-6.620018005371094,
21.060270309448242,
-15.459872245788574,
-4.4797234535217285,
-25.82623863220215,
21.481021881103516,
-20.235393524169922,
-18.38074493408203,
-46.79214... |
[H:62][C@@:33]([C:12](=[O:4])[N:21]([H:40])[C:28]([H:50])([H:51])[H:52])([C:32]([H:60])([H:61])[C:31]([H:58])([H:59])[C:30]([H:56])([H:57])[N:23]([H:41])[C:17](=[N+:19]([H:37])[H:38])[N:25]([H:43])[H:44])[N:24]([H:42])[C:10](=[O:2])[C:26]([H:45])([H:46])[H:47].[H:53][C:29]([H:54])([H:55])[N:22]1[C:16]2=[C:15]([C:9](=[O... | [
-1.4779820442199707,
3.639820098876953,
-1.1067379713058472,
5.891149997711182,
1.0715949535369873,
-3.3541860580444336,
-6.26226282119751,
-0.5869439840316772,
-1.8814929723739624,
1.4097570180892944,
-1.1775469779968262,
-3.6926310062408447,
-0.7817800045013428,
2.8566510677337646,
2.7... | [
-1246908.375
] | [
-5.638283729553223,
1.00766921043396,
1.9703198671340942,
-3.619276523590088,
-0.24567840993404388,
-1.1988911628723145,
25.332765579223633,
-13.20850944519043,
22.3782958984375,
2.2417402267456055,
9.562544822692871,
1.9541263580322266,
-36.0877571105957,
-25.458250045776367,
7.22022247... |
[H:26][C:10]1=[N:4][c:14]2[c:12]([n:5][c:11]([n:6][c:13]2[N:17]([H:29])[C:21]([H:37])([H:38])[H:39])[Cl:3])[N:15]1[H:27].[H:43][C@@:23]([C:9](=[O:2])[N:16]([H:28])[C:20]([H:34])([H:35])[H:36])([C@@:24]([H:44])([C:22]([H:40])([H:41])[H:42])[O:7][H:25])[N:18]([H:30])[C:8](=[O:1])[C:19]([H:31])([H:32])[H:33] | [
-0.47204700112342834,
-1.7514259815216064,
0.15752500295639038,
-3.2245330810546875,
1.2727999687194824,
-1.6929010152816772,
4.441315174102783,
0.3690659999847412,
5.559937000274658,
1.4789880514144897,
1.5258920192718506,
0.6958860158920288,
3.3929150104522705,
1.887112021446228,
3.659... | [
-989376.6875
] | [
-1.555848240852356,
5.911422252655029,
7.0329909324646,
2.74715256690979,
7.084117412567139,
-2.8477847576141357,
-6.534234523773193,
2.3865809440612793,
-11.465241432189941,
2.9041433334350586,
1.1614820957183838,
2.1820743083953857,
27.320802688598633,
-2.4513447284698486,
44.078125,
... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])/[N:4]=[C:24](\[H:38])/[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:3])[O-:2])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O... | [
-5.197018146514893,
-3.8878469467163086,
0.4297719895839691,
8.873846054077148,
-0.7485949993133545,
1.035051941871643,
8.918059349060059,
1.3908400535583496,
0.8381230235099792,
-1.8506569862365723,
-1.277305006980896,
0.10342700034379959,
-6.398169040679932,
-2.123317003250122,
-0.2928... | [
-1744264
] | [
38.042049407958984,
36.52306365966797,
9.167237281799316,
-58.66814422607422,
44.02184295654297,
-7.509868621826172,
-50.293514251708984,
-17.455917358398438,
-6.353702545166016,
183.4299774169922,
86.24053192138672,
-0.7898007035255432,
37.720787048339844,
47.04987335205078,
-17.0896682... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])/[N:4]=[C:24](\[H:38])/[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:2])[O-:3])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O... | [
-5.262460231781006,
2.3194448947906494,
-0.7273839712142944,
7.089406967163086,
3.861198902130127,
4.904109954833984,
8.270041465759277,
2.192986011505127,
4.717690944671631,
-1.4985380172729492,
0.5637620091438293,
-0.2904210090637207,
-5.893354892730713,
0.5057680010795593,
-1.93329501... | [
-1744264
] | [
22.06740379333496,
16.795631408691406,
21.08429718017578,
-43.90007019042969,
60.3797607421875,
13.921853065490723,
7.868518829345703,
-52.660499572753906,
-16.22838592529297,
105.29203796386719,
-13.915844917297363,
40.90147399902344,
8.400818824768066,
-49.15870666503906,
5.62152194976... |
[H:38][c:14]1[c:18]([c:23]([c:19]([c:22]([c:17]1[H:41])[O:7][H:35])[H:43])[C:11]2=[N:5][N:6]=[C:12]([N:25]2[H:44])[N:27]([H:46])[C:31]([H:54])([H:55])[c:24]3[c:20]([c:15]([c:13]([c:16]([c:21]3[Cl:4])[H:40])[H:37])[H:39])[F:3])[H:42].[H:59][C@@:33]([C:10](=[O:2])[N:26]([H:45])[C:30]([H:51])([H:52])[H:53])([C@@:34]([H:60... | [
5.727831840515137,
-2.6378989219665527,
-1.088587999343872,
1.458832025527954,
-3.536569118499756,
-0.1380389928817749,
-0.08876500278711319,
3.9961490631103516,
2.3968451023101807,
1.1525019407272339,
1.873142957687378,
-2.149022102355957,
-3.5731759071350098,
-1.214156985282898,
0.5927... | [
-1282352.125
] | [
-0.018598416820168495,
-5.2306342124938965,
5.424266815185547,
-1.1387771368026733,
3.5322999954223633,
5.691733360290527,
7.41677713394165,
-5.452597141265869,
-15.58305549621582,
-0.2389986664056778,
5.933818817138672,
9.887487411499023,
-8.360480308532715,
6.343323230743408,
-0.030560... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])[N:4]=[C:24]([H:38])[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:3])[O-:2])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46... | [
-5.983102798461914,
-2.1397669315338135,
0.9610909819602966,
8.007782936096191,
-3.7035319805145264,
2.1201651096343994,
8.839558601379395,
-1.7148690223693848,
1.4422789812088013,
-2.0841000080108643,
-0.277442991733551,
0.36272698640823364,
-6.725090980529785,
-0.2524549961090088,
0.16... | [
-1744258.625
] | [
31.59988021850586,
-88.19918060302734,
37.04215621948242,
-4.579633712768555,
83.000244140625,
-27.699230194091797,
-49.67683792114258,
-50.34568786621094,
17.557701110839844,
180.19137573242188,
-22.11768341064453,
-13.99647331237793,
-28.528724670410156,
52.26906204223633,
-10.76086711... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])/[N:4]=[C:24](\[H:38])/[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:3])[O-:2])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O... | [
-6.994112014770508,
-0.994691014289856,
-0.28524699807167053,
6.331717014312744,
3.3013949394226074,
3.79653000831604,
7.648291110992432,
1.8939059972763062,
2.765639066696167,
-2.551872968673706,
-0.9156630039215088,
-0.550055980682373,
-6.693603038787842,
-2.2946300506591797,
-2.113642... | [
-1744235.625
] | [
67.94076538085938,
-10.673952102661133,
-15.572728157043457,
6.477501392364502,
-36.78441619873047,
-13.977363586425781,
-44.138755798339844,
-0.8126822710037231,
12.013833045959473,
111.5744857788086,
31.400833129882812,
42.005531311035156,
37.003292083740234,
-9.911965370178223,
-12.90... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])[N:4]=[C:24]([H:38])[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:2])[O-:3])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46... | [
-5.305877208709717,
-1.0793219804763794,
2.313206911087036,
7.861117839813232,
2.6527349948883057,
5.2890191078186035,
8.796958923339844,
1.1260770559310913,
4.127373218536377,
-1.7378159761428833,
0.7109730243682861,
0.7388709783554077,
-5.927048206329346,
-1.4547280073165894,
0.1891169... | [
-1744235
] | [
24.653074264526367,
12.723705291748047,
26.327552795410156,
-18.878143310546875,
17.26443099975586,
3.2975571155548096,
-58.78329849243164,
24.947660446166992,
-10.578706741333008,
146.53330993652344,
53.10074234008789,
16.317285537719727,
18.808134078979492,
10.56142807006836,
-15.11467... |
[H:34][C@@:19]([C:10](=[O:3])[N:13]([H:21])[C:17]([H:29])([H:30])[H:31])([C:18]([H:32])([H:33])[C:9](=[O:4])[O-:2])[N:14]([H:22])[C:8](=[O:1])[C:15]([H:23])([H:24])[H:25].[H:26][C:16]([H:27])([H:28])[C:11]1=[N:7][N:5]=[N:6][N:12]1[H:20] | [
-3.211738109588623,
-2.820388078689575,
0.8302890062332153,
1.5039889812469482,
1.3011599779129028,
1.956663966178894,
-2.5734100341796875,
1.346938967704773,
0.4695819914340973,
2.60052490234375,
0.8587909936904907,
0.06311400234699249,
0.8025569915771484,
-2.1815168857574463,
-3.645862... | [
-615947.1875
] | [
-5.188276767730713,
-7.049583911895752,
-5.21946382522583,
-1.8419737815856934,
-3.3952653408050537,
1.1976709365844727,
0.31243064999580383,
-6.652187824249268,
1.2209023237228394,
-0.005317221395671368,
-9.373719215393066,
-14.626729965209961,
5.018038749694824,
-0.42306894063949585,
-... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-1.571478009223938,
-2.5170769691467285,
0.08278500288724899,
-2.348897933959961,
-3.578958034515381,
0.20476800203323364,
-0.8299160003662109,
-1.398787021636963,
-0.08797899633646011,
-1.3087300062179565,
-0.010232999920845032,
-0.01351999957114458,
0.5899689793586731,
-1.362746953964233... | [
-1225210.25
] | [
-34.925899505615234,
-18.554046630859375,
-0.6069874167442322,
57.312381744384766,
65.65185546875,
-10.8986234664917,
7.531729221343994,
9.91882038116455,
15.401628494262695,
-1.469601035118103,
2.9737355709075928,
-28.90629768371582,
-7.931203842163086,
-79.41918182373047,
18.1024169921... |
[H:33][C:14]1=[C:16]([N:20]([C:17](=[C:15]([C:9]1=[O:1])[O:8][H:32])[C:12]2=[N:5][O:7][C:13](=[N:6]2)[C:26]([H:45])([H:46])[H:47])[H:36])[Br:4].[H:57][C@@:31]([C:11](=[O:3])[N:21]([H:37])[C:27]([H:48])([H:49])[H:50])([C:30]([H:55])([H:56])[C:29]([H:53])([H:54])[C:28]([H:51])([H:52])[N:22]([H:38])[C:18](=[N+:24]([H:40])... | [
6.928997993469238,
4.486701965332031,
6.54441499710083,
-2.1720950603485107,
-4.724696159362793,
-3.2405691146850586,
-5.07597017288208,
-2.7241809368133545,
0.3350900113582611,
7.706727027893066,
6.100555896759033,
1.6782490015029907,
3.040915012359619,
2.06510591506958,
3.8675448894500... | [
-2542327.5
] | [
-6.229636192321777,
-6.704660415649414,
9.308195114135742,
-4.99493932723999,
7.906266212463379,
6.3078789710998535,
7.013372421264648,
13.548256874084473,
5.45707368850708,
-17.948596954345703,
-11.61968994140625,
9.529321670532227,
7.396627426147461,
3.2697722911834717,
5.5872888565063... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-0.913578987121582,
-2.985347032546997,
-0.6907640099525452,
-1.4272520542144775,
-4.183907985687256,
-0.9267110228538513,
-0.41535601019859314,
-1.8161749839782715,
-0.4495700001716614,
-0.16158799827098846,
-1.1957520246505737,
0.8886200189590454,
-0.21924200654029846,
-0.748162984848022... | [
-1225250.625
] | [
-27.658485412597656,
-79.19571685791016,
-12.245622634887695,
12.468071937561035,
38.783599853515625,
-19.366220474243164,
20.55535316467285,
40.35287094116211,
36.3408203125,
0.37029990553855896,
20.410606384277344,
11.947596549987793,
-25.072044372558594,
-32.09843063354492,
-62.111225... |
[H:40][c:18]1[c:19]([c:22]([c:16]([n:6][c:14]1[H:36])[H:38])[N:25]([H:44])[C:9](=[O:3])[C:30]([H:51])([H:52])[c:23]2[c:20]([c:21]([c:15]([n:7][c:17]2[H:39])[H:37])[C:5]#[N:1])[H:42])[H:41].[H:34][C:11]1=[C:12]([N:28]([C:13](=[N+:24]1[H:43])[H:35])[H:47])[C:32]([H:56])([H:57])[C@@:33]([H:58])([C:10](=[O:4])[N:26]([H:45]... | [
4.462778091430664,
-0.5964170098304749,
3.344104051589966,
1.9383519887924194,
-3.828986883163452,
-6.825794219970703,
-0.6489419937133789,
2.0521740913391113,
3.5918099880218506,
0.5174869894981384,
-2.5693159103393555,
-1.6294779777526855,
3.747056007385254,
-0.10637500137090683,
4.121... | [
-951903.0625
] | [
-27.13373374938965,
18.525413513183594,
29.102331161499023,
-1.8551992177963257,
-0.7398064732551575,
2.412625312805176,
-14.598219871520996,
-12.769490242004395,
13.6618013381958,
-12.212993621826172,
7.281605243682861,
-5.4285759925842285,
29.949905395507812,
-22.06545066833496,
-33.49... |
[H:40][c:18]1[c:19]([c:22]([c:16]([n:6][c:14]1[H:36])[H:38])[N:25]([H:44])[C:9](=[O:3])[C:30]([H:51])([H:52])[c:23]2[c:20]([c:21]([c:15]([n:7][c:17]2[H:39])[H:37])[C:5]#[N:1])[H:42])[H:41].[H:34][C:11]1=[C:12]([N:28]([C:13](=[N+:24]1[H:43])[H:35])[H:47])[C:32]([H:56])([H:57])[C@@:33]([H:58])([C:10](=[O:4])[N:26]([H:45]... | [
3.452965021133423,
-0.8719379901885986,
1.9047679901123047,
1.0571889877319336,
-2.8150269985198975,
-4.068233013153076,
-1.5066859722137451,
1.8531110286712646,
2.0804340839385986,
0.33786100149154663,
-1.0030549764633179,
0.4434970021247864,
2.76712703704834,
-0.33567601442337036,
2.68... | [
-951906.8125
] | [
-28.795330047607422,
20.08067512512207,
30.085432052612305,
5.70343017578125,
0.9283638596534729,
9.994906425476074,
-9.763718605041504,
-11.242727279663086,
11.48867416381836,
5.173056602478027,
-12.106006622314453,
2.2292380332946777,
30.627214431762695,
-26.4801082611084,
-36.08844375... |
[H:40][c:18]1[c:19]([c:22]([c:16]([n:6][c:14]1[H:36])[H:38])[N:25]([H:44])[C:9](=[O:3])[C:30]([H:51])([H:52])[c:23]2[c:20]([c:21]([c:15]([n:7][c:17]2[H:39])[H:37])[C:5]#[N:1])[H:42])[H:41].[H:34][C:11]1=[C:12]([N:28]([C:13](=[N+:24]1[H:43])[H:35])[H:47])[C:32]([H:56])([H:57])[C@@:33]([H:58])([C:10](=[O:4])[N:26]([H:45]... | [
3.3844680786132812,
1.575711965560913,
-1.0729219913482666,
3.923283100128174,
-4.091176986694336,
-1.954535961151123,
-1.623399019241333,
4.233223915100098,
-0.9975259900093079,
0.9278659820556641,
-3.969209909439087,
2.4231550693511963,
2.6879611015319824,
2.146730899810791,
-0.3328320... | [
-951896.4375
] | [
-26.45408821105957,
18.163894653320312,
27.78546905517578,
6.710726261138916,
-3.2595980167388916,
-3.8836658000946045,
-8.654366493225098,
-7.540114402770996,
11.873406410217285,
9.716628074645996,
2.415672779083252,
-1.4936518669128418,
26.74091339111328,
-24.574073791503906,
-29.76697... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-1.8303550481796265,
-1.1313860416412354,
0.007916999980807304,
-2.7709269523620605,
-2.006412982940674,
-0.08914099633693695,
-0.73580002784729,
-0.33659398555755615,
0.09100200235843658,
-0.7471920251846313,
0.9214079976081848,
-0.5522239804267883,
0.5836330056190491,
-0.4697929918766022... | [
-1225193.5
] | [
21.280593872070312,
-14.803112983703613,
0.46362757682800293,
-13.33513069152832,
47.362613677978516,
-37.27975845336914,
15.669206619262695,
-9.95081615447998,
34.18199157714844,
-36.83267593383789,
22.200319290161133,
0.8952593207359314,
10.049318313598633,
-42.044429779052734,
-8.9739... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-2.167188882827759,
-1.4003620147705078,
1.3903529644012451,
-3.170567035675049,
-1.9884430170059204,
2.023591995239258,
-1.1779769659042358,
-0.7877939939498901,
0.7671380043029785,
-0.7668489813804626,
0.5453060269355774,
1.136510968208313,
-0.17391900718212128,
-1.2258169651031494,
-0... | [
-1225179.875
] | [
-13.819672584533691,
-17.491479873657227,
33.36916732788086,
77.9300537109375,
55.136661529541016,
-11.644205093383789,
34.36058807373047,
-8.777268409729004,
-4.693791389465332,
-22.079715728759766,
63.814720153808594,
-2.6352193355560303,
-26.762088775634766,
-33.38752746582031,
13.779... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])/[N:4]=[C:24](\[H:38])/[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:2])[O-:3])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O... | [
-5.289968013763428,
0.13475699722766876,
-3.932651996612549,
8.342790603637695,
-2.9456849098205566,
-0.472324013710022,
8.408498764038086,
-2.681320905685425,
1.7131069898605347,
-1.6787910461425781,
0.45422399044036865,
-1.5415229797363281,
-5.9275407791137695,
1.8935209512710571,
-2.5... | [
-1744257.75
] | [
30.586530685424805,
21.64913558959961,
17.883214950561523,
-16.90529441833496,
7.304934024810791,
35.33253479003906,
-42.09992218017578,
3.281714677810669,
-54.35514831542969,
130.96542358398438,
-83.60301208496094,
43.78316879272461,
23.71624755859375,
-29.55127716064453,
-26.3204097747... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-1.3453470468521118,
-1.9065539836883545,
-3.1988139152526855,
-1.9856979846954346,
-2.4721150398254395,
-4.163462162017822,
-0.8407639861106873,
-1.2109049558639526,
-2.224950075149536,
-1.1619479656219482,
0.16097399592399597,
-1.8355469703674316,
0.09059400111436844,
-1.62847101688385,
... | [
-1225221.875
] | [
-21.806819915771484,
-6.050120830535889,
-21.7989444732666,
-1.3959118127822876,
-45.49974060058594,
4.115236759185791,
-7.831432342529297,
56.0181770324707,
0.5719736814498901,
-53.42919158935547,
30.504215240478516,
7.501956939697266,
57.34176254272461,
-46.11428451538086,
8.7959213256... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])[N:4]=[C:24]([H:38])[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:3])[O-:2])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46... | [
-6.343008041381836,
-1.3777159452438354,
-0.6490100026130676,
7.415852069854736,
-3.063983917236328,
1.4461359977722168,
7.622811794281006,
-1.0579750537872314,
2.2547500133514404,
-2.641629934310913,
0.41648000478744507,
-1.0790530443191528,
-7.328169822692871,
0.6930729746818542,
-1.08... | [
-1744267
] | [
3.277118444442749,
-24.881755828857422,
18.89949607849121,
-27.888751983642578,
45.24970626831055,
0.16462279856204987,
-16.6142578125,
-13.67770767211914,
-21.757043838500977,
144.28477478027344,
-23.695772171020508,
14.088581085205078,
11.145691871643066,
-14.442524909973145,
35.777263... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-1.6044050455093384,
-2.1790668964385986,
0.4509910047054291,
-2.4800920486450195,
-2.9030840396881104,
1.0827909708023071,
-0.7822859883308411,
-1.3424179553985596,
-0.0911249965429306,
-0.4134170114994049,
-0.03508000075817108,
0.4211750030517578,
0.15088599920272827,
-1.615054965019226,... | [
-1225227
] | [
-58.8929328918457,
-42.739078521728516,
41.49612045288086,
12.317139625549316,
13.017154693603516,
-14.911412239074707,
48.42372131347656,
32.864715576171875,
-12.011338233947754,
-12.071762084960938,
7.036989212036133,
36.44925308227539,
-9.504950523376465,
36.275901794433594,
-12.30215... |
[H:62][C@@:33]([C:12](=[O:4])[N:21]([H:40])[C:28]([H:50])([H:51])[H:52])([C:32]([H:60])([H:61])[C:31]([H:58])([H:59])[C:30]([H:56])([H:57])[N:23]([H:41])[C:17](=[N+:19]([H:37])[H:38])[N:25]([H:43])[H:44])[N:24]([H:42])[C:10](=[O:2])[C:26]([H:45])([H:46])[H:47].[H:53][C:29]([H:54])([H:55])[N:22]1[C:16]2=[C:15]([C:9](=[O... | [
3.9037060737609863,
1.247164011001587,
0.8157050013542175,
-3.1194911003112793,
5.345118045806885,
2.9517550468444824,
2.0519189834594727,
-4.331488132476807,
0.7059029936790466,
-1.7337549924850464,
0.3573870062828064,
3.4289259910583496,
2.4994258880615234,
0.9723880290985107,
-2.91644... | [
-1246918.375
] | [
3.714871406555176,
-2.9496538639068604,
-2.7807040214538574,
2.0248842239379883,
-2.136378765106201,
1.3980759382247925,
17.930652618408203,
-8.347346305847168,
21.46179962158203,
6.220532417297363,
4.5136260986328125,
-5.000188827514648,
5.4072041511535645,
-44.49281692504883,
-3.887103... |
[H:31][c:13]1[c:12]([c:14]([c:20]2=[N:5][C:7](=[O:1])[C:25](=[c:22]2[c:17]1[H:35])[N:27]([H:39])[N:4]=[C:24]([H:38])[C:11]3=[C:9]([C:8](=[C:10]([O:6]3)[c:21]4[c:15]([c:18]([c:23]([c:19]([c:16]4[H:34])[H:37])[N+:26](=[O:2])[O-:3])[H:36])[H:33])[H:28])[H:29])[H:32])[H:30].[H:41][O:40][H:42].[H:44][O:43][H:45].[H:47][O:46... | [
-5.360156059265137,
-2.004673957824707,
1.3121320009231567,
7.889286994934082,
-0.36795100569725037,
5.065450191497803,
8.668458938598633,
1.27994704246521,
3.820518970489502,
-1.3707489967346191,
-1.3778350353240967,
-0.003914999775588512,
-6.049426078796387,
-0.941057026386261,
-0.6180... | [
-1744244.125
] | [
2.156653881072998,
-32.657981872558594,
82.45838928222656,
0.012133320793509483,
16.39379119873047,
-16.70104217529297,
-77.08226776123047,
-50.368343353271484,
16.309085845947266,
192.8489227294922,
47.19306182861328,
12.221146583557129,
55.38542175292969,
29.199682235717773,
-0.9998724... |
[H:16][c:6]1[c:7]([c:9]([c:11]2=[C:5]([C:3](=[C:1]=[C:2]([H:12])[H:13])[C:4](=[c:10]2[c:8]1[H:18])[H:14])[H:15])[H:19])[H:17].[H:21][O:20][H:22].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49].[H:5... | [
-2.306878089904785,
-0.9670029878616333,
-0.17239800095558167,
-3.4831600189208984,
-1.5310909748077393,
-0.26615598797798157,
-1.2041319608688354,
-0.21719099581241608,
-0.054967001080513,
-1.1066429615020752,
1.1508439779281616,
0.23516200482845306,
0.23215599358081818,
-0.59118199348449... | [
-1225190.625
] | [
-9.87608528137207,
5.745792865753174,
-4.935353755950928,
9.727575302124023,
24.210718154907227,
11.419586181640625,
37.13391876220703,
-44.729820251464844,
-8.03886890411377,
-69.45499420166016,
59.796600341796875,
-12.267526626586914,
-22.779407501220703,
-69.88594055175781,
-2.3378036... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.