smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-0.6727420091629028,
-0.4568699896335602,
-1.7470450401306152,
-0.06744000315666199,
-0.1964689940214157,
-0.6160230040550232,
3.007667064666748,
3.212873935699463,
2.653515100479126,
2.2744739055633545,
-1.5753109455108643,
3.2348690032958984,
2.6833629608154297,
3.0720040798187256,
1.2... | [
-468126.1875
] | [
10.333687782287598,
8.676234245300293,
11.228744506835938,
-41.7066535949707,
10.661779403686523,
-41.836788177490234,
3.715397834777832,
-44.36448669433594,
22.87116241455078,
2.892908811569214,
14.354394912719727,
3.749793767929077,
-4.600723743438721,
-6.064785480499268,
-4.6668782234... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
1.2762089967727661,
-0.7958660125732422,
2.8214240074157715,
1.2121020555496216,
-0.0686580017209053,
1.7559089660644531,
-2.2556779384613037,
0.5061740279197693,
-3.3245980739593506,
2.1895320415496826,
2.075597047805786,
-2.197329044342041,
-2.1521129608154297,
-0.42753899097442627,
-2... | [
-468095.125
] | [
28.835554122924805,
-11.826492309570312,
-24.91812515258789,
-61.62727355957031,
37.81243896484375,
77.96478271484375,
7.855447769165039,
40.73550033569336,
-41.53520584106445,
35.38612365722656,
28.451332092285156,
-15.075323104858398,
14.255806922912598,
-0.43621376156806946,
58.402423... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
1.000087022781372,
1.5932960510253906,
-1.9804129600524902,
0.72468101978302,
1.3007010221481323,
-0.6991689801216125,
-0.4655269980430603,
0.22258199751377106,
4.856633186340332,
3.0399060249328613,
-1.3812049627304077,
1.8726309537887573,
-0.6438720226287842,
1.3612329959869385,
4.0859... | [
-468132.4375
] | [
-25.13680648803711,
-6.604640007019043,
69.6056137084961,
-0.16407020390033722,
6.104720592498779,
-93.30071258544922,
27.184537887573242,
-36.72895812988281,
11.5642728805542,
-27.269004821777344,
5.56497049331665,
35.40653610229492,
21.743566513061523,
4.937510013580322,
-36.2713851928... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-0.5905529856681824,
2.5393741130828857,
1.9052590131759644,
0.1503780037164688,
1.7483049631118774,
1.1637729406356812,
0.009970000013709068,
-3.1579720973968506,
-1.613737940788269,
2.9736649990081787,
0.6212409734725952,
-2.429755926132202,
-0.8503389954566956,
-2.32721209526062,
-0.8... | [
-468130.65625
] | [
-3.8593742847442627,
-2.374370574951172,
-38.04267501831055,
-24.3745174407959,
26.856847763061523,
105.1202163696289,
16.139677047729492,
2.4148035049438477,
-8.373735427856445,
-7.420548915863037,
-31.863828659057617,
4.9781646728515625,
18.93539810180664,
47.24952697753906,
0.12686742... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
3.0549910068511963,
1.6063770055770874,
0.8733909726142883,
1.845126986503601,
0.9886929988861084,
0.8489130139350891,
-3.821697950363159,
0.764523983001709,
-1.2841869592666626,
-1.5607099533081055,
-0.7282050251960754,
2.833343029022217,
-2.6466190814971924,
1.561540961265564,
-1.61079... | [
-468089.0625
] | [
-142.45127868652344,
31.894250869750977,
13.1301851272583,
119.950927734375,
52.05815505981445,
-5.794681549072266,
8.161663055419922,
-1.4889014959335327,
38.39995574951172,
-63.52348327636719,
6.687127113342285,
-42.78121566772461,
-7.668654918670654,
8.218050003051758,
-3.058831214904... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
2.007744073867798,
-1.798611044883728,
0.09796100109815598,
1.35863196849823,
-0.7564669847488403,
0.558023989200592,
-1.7349059581756592,
3.6189630031585693,
2.64123797416687,
1.7668449878692627,
3.6111669540405273,
-0.7101320028305054,
-1.253201961517334,
2.4299681186676025,
3.13889098... | [
-468131.3125
] | [
-14.798710823059082,
55.30874252319336,
31.638660430908203,
-3.4888041019439697,
-37.63887405395508,
-26.14641761779785,
8.73876667022705,
26.94154167175293,
-32.57794952392578,
-47.713260650634766,
15.386919975280762,
33.94121170043945,
18.102781295776367,
-50.32532501220703,
16.6990127... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
1.873487949371338,
-0.3690069913864136,
-1.6238000392913818,
0.8401880264282227,
0.37628400325775146,
-1.1173720359802246,
0.6957359910011292,
1.0784130096435547,
4.153491020202637,
-1.607100009918213,
3.8437070846557617,
0.7081329822540283,
1.5516380071640015,
0.692458987236023,
3.16278... | [
-468095
] | [
-62.051727294921875,
52.44166564941406,
67.97860717773438,
83.69418334960938,
-105.60112762451172,
-39.5782470703125,
-68.28195190429688,
67.30165100097656,
-49.53059387207031,
-15.772637367248535,
-23.42490005493164,
78.14103698730469,
34.541236877441406,
-12.280138969421387,
-70.499778... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-0.8456509709358215,
-0.39162999391555786,
0.4069649875164032,
-0.8574550151824951,
0.26034098863601685,
1.5040830373764038,
4.931405067443848,
1.6773929595947266,
0.4920949935913086,
0.713923990726471,
2.888611078262329,
-1.8182499408721924,
4.148295879364014,
1.3523739576339722,
1.5864... | [
-468089.84375
] | [
9.935510635375977,
23.185894012451172,
-48.30640411376953,
11.732929229736328,
-58.079811096191406,
-45.664241790771484,
-93.0762939453125,
59.43452453613281,
-34.46240997314453,
24.441089630126953,
8.916815757751465,
24.708852767944336,
-23.113204956054688,
-57.06404113769531,
13.570302... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
3.201953887939453,
1.2618440389633179,
0.5657349824905396,
1.8477740287780762,
1.0443730354309082,
0.47538599371910095,
-3.0208520889282227,
-0.9850580096244812,
2.165005922317505,
-2.236515998840332,
2.7187180519104004,
-1.0557119846343994,
-1.6648759841918945,
-0.7136520147323608,
2.60... | [
-468091.6875
] | [
-91.60643005371094,
4.4237751960754395,
17.43741798400879,
98.95610046386719,
-8.983840942382812,
-16.316621780395508,
-7.517685413360596,
31.049461364746094,
-12.010668754577637,
-62.604801177978516,
-49.54896545410156,
45.06998825073242,
-16.20562171936035,
-15.030794143676758,
17.2834... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
3.087770938873291,
-0.3660610020160675,
0.6986820101737976,
1.892727017402649,
0.15469999611377716,
0.6452580094337463,
-2.5136539936065674,
3.7464001178741455,
0.6628680229187012,
-2.2678699493408203,
-0.8202739953994751,
2.3549718856811523,
-1.1380410194396973,
3.8148839473724365,
0.54... | [
-468132.4375
] | [
-26.535795211791992,
-0.8452544212341309,
8.449130058288574,
41.415245056152344,
-20.6351318359375,
-40.232051849365234,
-37.22455596923828,
-42.00244903564453,
11.63363265991211,
-0.4049009680747986,
2.794869899749756,
0.8807650208473206,
41.016788482666016,
-24.592256546020508,
19.5908... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
0.7125869989395142,
-1.355726957321167,
0.7316910028457642,
1.3223580121994019,
-0.7893779873847961,
-0.3023360073566437,
-2.5706520080566406,
2.8326189517974854,
1.910295009613037,
0.9298220276832581,
3.7689669132232666,
-1.169152021408081,
-2.512840986251831,
1.4818400144577026,
1.5711... | [
-468101.71875
] | [
18.28360939025879,
11.727339744567871,
-64.47705841064453,
-10.751408576965332,
-11.016590118408203,
54.64433288574219,
19.86642074584961,
56.48442459106445,
-13.847445487976074,
-40.391700744628906,
27.2701358795166,
4.344967842102051,
29.091323852539062,
-2.456575393676758,
6.675598621... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
1.5186469554901123,
0.04822399839758873,
-1.7909460067749023,
0.9070730209350586,
0.7937510013580322,
-0.9056199789047241,
0.4649060070514679,
-0.9163380265235901,
4.469244003295898,
0.193231001496315,
3.572890043258667,
2.8636391162872314,
0.990880012512207,
-1.3389309644699097,
3.26027... | [
-468133.46875
] | [
14.867327690124512,
27.71424674987793,
24.480207443237305,
-14.593764305114746,
-62.559417724609375,
-34.7086067199707,
-4.638717174530029,
17.89077377319336,
13.215300559997559,
-12.133631706237793,
11.504715919494629,
30.132022857666016,
13.530451774597168,
2.865344524383545,
-36.89363... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-1.4846919775009155,
1.1852970123291016,
2.242767095565796,
-0.5565279722213745,
1.2284330129623413,
1.313575029373169,
3.412338972091675,
0.8015409708023071,
-2.7078440189361572,
3.4351460933685303,
-0.8881310224533081,
1.861382007598877,
2.603955030441284,
1.8710429668426514,
-2.244082... | [
-468105.90625
] | [
75.03436279296875,
2.001234292984009,
-18.408233642578125,
-6.9712629318237305,
21.637540817260742,
1.9622124433517456,
17.814289093017578,
-4.8846116065979,
23.308813095092773,
-16.478912353515625,
24.502588272094727,
-32.19809341430664,
-18.963237762451172,
-0.15116965770721436,
-79.78... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-1.5390750169754028,
0.4519290030002594,
0.5158500075340271,
-0.7399370074272156,
0.6938440203666687,
1.5334320068359375,
5.070462226867676,
0.47335198521614075,
0.41734299063682556,
1.439113974571228,
2.4648399353027344,
-2.101386070251465,
4.237256050109863,
0.421081006526947,
1.569013... | [
-468127.84375
] | [
20.23828125,
18.063169479370117,
24.19845199584961,
-46.773902893066406,
-48.927127838134766,
-21.790014266967773,
-18.91036033630371,
18.910717010498047,
-10.830434799194336,
16.828540802001953,
5.968700885772705,
10.149068832397461,
7.526345729827881,
0.12027308344841003,
-7.6450939178... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
-1.5583029985427856,
1.992108941078186,
1.3504409790039062,
-0.4992400109767914,
1.2245830297470093,
1.2457590103149414,
3.483760118484497,
-0.1858450025320053,
-2.435987949371338,
3.7086880207061768,
-0.5297300219535828,
2.3430440425872803,
2.291985034942627,
0.5575969815254211,
-2.3362... | [
-468127.8125
] | [
49.022499084472656,
8.29578685760498,
20.446495056152344,
-90.15066528320312,
20.106229782104492,
-15.938923835754395,
25.463993072509766,
-6.805896282196045,
11.674327850341797,
25.649263381958008,
-16.404396057128906,
-7.611814975738525,
1.5312957763671875,
-3.1854426860809326,
33.1184... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
2.4289259910583496,
-0.9007059931755066,
0.8049240112304688,
1.9193780422210693,
0.3473140001296997,
0.7416419982910156,
-3.4220709800720215,
0.6064879894256592,
0.008182000368833542,
-0.530767023563385,
3.877484083175659,
-1.727378010749817,
-2.3943569660186768,
-0.32736098766326904,
0.... | [
-468072.8125
] | [
20.004209518432617,
16.49553871154785,
-61.205753326416016,
29.713315963745117,
-133.13058471679688,
65.67842102050781,
-12.434964179992676,
41.2336540222168,
-60.700626373291016,
-68.81742095947266,
-24.372066497802734,
4.6591668128967285,
52.0638313293457,
-9.257282257080078,
-3.958904... |
[H:25][c:8]1[c:10]([c:13]([c:11]([c:9]([c:12]1[C:2](=[O:1])[C:18]([H:35])([H:36])[N+:15]2=[C:7]([C:5]3=[C:3]([C:4](=[C:6]([N:14]3[C:21]([C:22]2([H:44])[H:45])([H:42])[H:43])[C:16]([H:29])([H:30])[H:31])[H:24])[H:23])[C:20]([H:40])([H:41])[C:19]([H:37])([H:38])[H:39])[H:26])[H:28])[C:17]([H:32])([H:33])[H:34])[H:27] | [
-0.04035099968314171,
-1.7158869504928589,
-0.8925229907035828,
-0.46082499623298645,
-0.6690469980239868,
-1.3547589778900146,
2.1828880310058594,
0.8198379874229431,
3.7350049018859863,
1.948606014251709,
0.2565329968929291,
5.048245906829834,
1.1871379613876343,
0.4139379858970642,
2.... | [
-578771.1875
] | [
-6.532371520996094,
16.587665557861328,
12.466591835021973,
23.854148864746094,
-34.24304962158203,
-0.923430860042572,
38.646968841552734,
21.305315017700195,
45.578857421875,
17.21111488342285,
12.131816864013672,
-32.2227897644043,
-68.8136978149414,
-26.66526985168457,
-25.7812004089... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.842911958694458,
-3.242516040802002,
-5.520064830780029,
2.5616190433502197,
-4.172874927520752,
-4.117115020751953,
3.6332290172576904,
2.22867488861084,
-1.1276129484176636,
-5.23383903503418,
3.4975409507751465,
5.631231784820557,
-4.460638999938965,
-3.996561050415039,
2.2472319602... | [
-1612923
] | [
-11.639674186706543,
20.321279525756836,
-4.24879789352417,
14.803831100463867,
-8.271649360656738,
25.49709129333496,
-50.361114501953125,
-20.308040618896484,
3.8529281616210938,
-50.9154052734375,
24.918315887451172,
37.19745635986328,
-15.899297714233398,
23.53402328491211,
-4.996498... |
[H:25][c:8]1[c:10]([c:13]([c:11]([c:9]([c:12]1[C:2](=[O:1])[C:18]([H:35])([H:36])[N+:15]2=[C:7]([C:5]3=[C:3]([C:4](=[C:6]([N:14]3[C:21]([C:22]2([H:44])[H:45])([H:42])[H:43])[C:16]([H:29])([H:30])[H:31])[H:24])[H:23])[C:20]([H:40])([H:41])[C:19]([H:37])([H:38])[H:39])[H:26])[H:28])[C:17]([H:32])([H:33])[H:34])[H:27] | [
2.1830739974975586,
-1.5642199516296387,
0.8388260006904602,
2.075550079345703,
-0.6827470064163208,
-0.04477199912071228,
-3.186110019683838,
-0.15134400129318237,
1.8641619682312012,
-4.024901866912842,
0.7922570109367371,
2.695559024810791,
-1.9584250450134277,
0.4160439968109131,
1.6... | [
-578717.4375
] | [
-6.125563621520996,
34.674156188964844,
-53.60276412963867,
6.59143590927124,
-55.490116119384766,
37.74164962768555,
-42.94158172607422,
42.165313720703125,
34.640045166015625,
-11.347155570983887,
-62.389404296875,
-49.85924530029297,
-12.019417762756348,
33.173805236816406,
25.8006973... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-0.8954229950904846,
-4.034482955932617,
-5.446759223937988,
-0.2647019922733307,
-3.2008190155029297,
-7.392999172210693,
0.5874329805374146,
1.5499999523162842,
-3.504901885986328,
-0.14018599689006805,
4.783753871917725,
7.2763190269470215,
-0.43549999594688416,
-3.4266579151153564,
5... | [
-1612983.875
] | [
-7.561720848083496,
-23.502857208251953,
2.344776153564453,
-0.06145043298602104,
-6.547445774078369,
5.620938777923584,
0.5149819254875183,
-2.437321186065674,
26.173297882080078,
4.140845775604248,
-2.4593145847320557,
-7.280278205871582,
3.5908806324005127,
-2.4001052379608154,
-3.917... |
[H:19][c:3]1[c:5]([c:9]([c:12]2[c:11]([c:7]1[H:23])[c:8]([c:4]([c:6]([c:10]2[C:15]([H:27])([H:28])[C:2]3=[N:1][N:14]([C:18]([C:17]([N:13]3[H:26])([H:32])[H:33])([H:34])[H:35])[C:16]([H:29])([H:30])[H:31])[H:22])[H:20])[H:24])[H:25])[H:21] | [
3.0761470794677734,
1.482617974281311,
0.5201399922370911,
1.8960939645767212,
0.989512026309967,
0.7719730138778687,
-3.2265210151672363,
-1.4210909605026245,
1.6638840436935425,
-2.2206199169158936,
2.8437869548797607,
-0.5138720273971558,
-1.9480570554733276,
-1.4163429737091064,
2.20... | [
-468131.4375
] | [
-18.598337173461914,
-7.122668266296387,
20.89168357849121,
51.56135177612305,
5.209465026855469,
-30.857437133789062,
-21.872596740722656,
18.176111221313477,
-33.26932907104492,
-30.03799057006836,
-19.326892852783203,
-3.305567502975464,
26.832033157348633,
29.52678108215332,
5.583002... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
6.169285774230957,
2.9810850620269775,
-0.6691200137138367,
6.546403884887695,
4.47916316986084,
0.9583640098571777,
0.5507259964942932,
3.3543589115142822,
1.62471604347229,
-7.775966167449951,
-3.769747018814087,
0.21053899824619293,
-0.3301289975643158,
-6.249120235443115,
-2.96200990... | [
-1612988.875
] | [
-2.230639696121216,
8.769855499267578,
10.070656776428223,
9.41028118133545,
-6.341601371765137,
-12.036959648132324,
-2.9501283168792725,
2.4631850719451904,
0.8428839445114136,
13.760759353637695,
2.573273181915283,
-0.47671428322792053,
-4.679157257080078,
22.509401321411133,
13.06836... |
[H:25][c:8]1[c:10]([c:13]([c:11]([c:9]([c:12]1[C:2](=[O:1])[C:18]([H:35])([H:36])[N+:15]2=[C:7]([C:5]3=[C:3]([C:4](=[C:6]([N:14]3[C:21]([C:22]2([H:44])[H:45])([H:42])[H:43])[C:16]([H:29])([H:30])[H:31])[H:24])[H:23])[C:20]([H:40])([H:41])[C:19]([H:37])([H:38])[H:39])[H:26])[H:28])[C:17]([H:32])([H:33])[H:34])[H:27] | [
1.7516560554504395,
0.9582610130310059,
-1.3568710088729858,
1.2551029920578003,
1.5397809743881226,
-0.4142549932003021,
-3.440502882003784,
-2.5584189891815186,
-1.8459999561309814,
-3.254805088043213,
-3.9541029930114746,
-1.6124730110168457,
-2.196171998977661,
-1.9086949825286865,
-... | [
-578731.625
] | [
7.766778945922852,
3.9950571060180664,
-9.803080558776855,
17.121286392211914,
-52.532630920410156,
-16.80430030822754,
53.36174774169922,
7.645079612731934,
-3.193164587020874,
-38.65728759765625,
32.516395568847656,
-10.282654762268066,
-19.79692268371582,
-16.257871627807617,
-14.7941... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
0.550707995891571,
5.5557780265808105,
-3.956523895263672,
-0.7446140050888062,
7.131156921386719,
-2.821053981781006,
-0.8029729723930359,
3.5078349113464355,
0.7532399892807007,
0.09555300325155258,
-6.637381076812744,
5.426171779632568,
1.50941002368927,
-6.226947784423828,
-2.6736149... | [
-1612921.125
] | [
2.5582048892974854,
28.987178802490234,
-41.8270378112793,
23.83220672607422,
33.51660919189453,
-27.10295867919922,
2.988985300064087,
26.020906448364258,
17.888324737548828,
1.913517951965332,
24.3129825592041,
-3.8686022758483887,
-1.5622907876968384,
20.897613525390625,
15.6658411026... |
[H:25][c:8]1[c:10]([c:13]([c:11]([c:9]([c:12]1[C:2](=[O:1])[C:18]([H:35])([H:36])[N+:15]2=[C:7]([C:5]3=[C:3]([C:4](=[C:6]([N:14]3[C:21]([C:22]2([H:44])[H:45])([H:42])[H:43])[C:16]([H:29])([H:30])[H:31])[H:24])[H:23])[C:20]([H:40])([H:41])[C:19]([H:37])([H:38])[H:39])[H:26])[H:28])[C:17]([H:32])([H:33])[H:34])[H:27] | [
0.6763569712638855,
1.3781659603118896,
1.4195090532302856,
1.4714909791946411,
0.9080060124397278,
0.5582579970359802,
-3.9995429515838623,
0.9638329744338989,
-2.0421841144561768,
-5.0074849128723145,
0.2049890011548996,
-1.4525519609451294,
-2.747215986251831,
0.5694019794464111,
-1.4... | [
-578706.3125
] | [
41.2227783203125,
-6.871262550354004,
-67.70121002197266,
-71.9375228881836,
-11.180791854858398,
75.88021087646484,
41.84128952026367,
-2.0855937004089355,
30.76234245300293,
32.291748046875,
-7.944435119628906,
-8.525527954101562,
-21.045654296875,
-8.563494682312012,
20.09988212585449... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-0.2316790074110031,
-4.5957489013671875,
-3.2758679389953613,
0.26520100235939026,
-5.876697063446045,
-1.548935055732727,
-1.9816030263900757,
-2.128326892852783,
4.11738920211792,
1.0793859958648682,
8.056516647338867,
0.8561480045318604,
2.597533941268921,
1.928421974182129,
-4.74497... | [
-1612972.75
] | [
-0.8178785443305969,
-19.554370880126953,
-40.359683990478516,
-14.206608772277832,
-1.4929440021514893,
-3.2671990394592285,
-6.453795433044434,
36.456398010253906,
28.771747589111328,
1.018629789352417,
-0.38915443420410156,
-4.518022060394287,
-8.68342113494873,
-14.09152603149414,
20... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-2.298952102661133,
-2.954267978668213,
-4.842503070831299,
-0.814037024974823,
-2.6056690216064453,
-6.419612884521484,
3.552500009536743,
-0.44364601373672485,
-2.3501949310302734,
0.5954650044441223,
2.503643035888672,
7.95093297958374,
-5.105020046234131,
-0.08311600238084793,
3.8046... | [
-1612990.5
] | [
-19.090730667114258,
-11.065635681152344,
-3.722040891647339,
-3.1890974044799805,
0.9447448253631592,
-8.047245025634766,
-14.987284660339355,
5.407435417175293,
7.0835185050964355,
-0.23189441859722137,
-12.689094543457031,
-24.280475616455078,
4.951477527618408,
8.513237953186035,
1.1... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
0.29507601261138916,
-3.7995150089263916,
-6.595240116119385,
1.4445350170135498,
-2.3613529205322266,
-7.429797172546387,
0.3752470016479492,
1.6140669584274292,
-3.5135180950164795,
0.6316220164299011,
4.264954090118408,
7.370695114135742,
-1.727336049079895,
-3.212752103805542,
5.8141... | [
-1612938.125
] | [
-27.718429565429688,
-4.257822036743164,
31.345516204833984,
26.495269775390625,
45.84304428100586,
-16.03839111328125,
-10.726484298706055,
-32.10627746582031,
32.43546676635742,
6.072404384613037,
2.2528927326202393,
7.498227596282959,
13.876030921936035,
4.873942852020264,
-20.8324928... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
4.481268882751465,
-3.859384059906006,
0.8873339891433716,
4.068349838256836,
-3.446542978286743,
2.928450107574463,
-1.8163670301437378,
-0.4917060136795044,
4.64199686050415,
-2.979954957962036,
5.849608898162842,
-4.488521099090576,
1.1451610326766968,
-0.710910975933075,
-5.482223033... | [
-1612982.75
] | [
9.700371742248535,
-16.803369522094727,
-25.321786880493164,
9.738407135009766,
2.7685019969940186,
29.001617431640625,
-11.032039642333984,
10.05696964263916,
5.046843528747559,
-1.1471573114395142,
-4.717689514160156,
0.5673240423202515,
-1.3748563528060913,
-1.5043052434921265,
1.0402... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-5.2518110275268555,
-5.138804912567139,
-2.937575101852417,
-3.1108860969543457,
-5.084681987762451,
-2.7758960723876953,
-3.521915912628174,
1.371304988861084,
-1.5470319986343384,
5.360796928405762,
6.091207981109619,
3.5031590461730957,
5.337408065795898,
-3.0127921104431152,
1.83199... | [
-1612985.5
] | [
-15.91353702545166,
-7.295350074768066,
-4.706946849822998,
12.988739967346191,
1.327953577041626,
-2.9027652740478516,
30.124244689941406,
-2.3437764644622803,
17.599443435668945,
-11.344683647155762,
-11.372817039489746,
-6.716709613800049,
-12.544842720031738,
15.965335845947266,
2.88... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-2.5789639949798584,
-2.7274129390716553,
-4.516465187072754,
-1.5880539417266846,
-1.1896699666976929,
-5.736364841461182,
1.0905009508132935,
4.142374038696289,
-2.5640909671783447,
4.075623989105225,
-0.47926199436187744,
6.985317230224609,
-3.213637113571167,
-3.4543540477752686,
3.6... | [
-1612979.25
] | [
-5.457568168640137,
2.8719351291656494,
-5.960910320281982,
-9.65743350982666,
4.799249172210693,
-22.323760986328125,
10.093510627746582,
0.7716540694236755,
15.863487243652344,
-10.625186920166016,
4.210007190704346,
-16.768587112426758,
20.864927291870117,
7.050868034362793,
-6.480883... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.6668949127197266,
2.690027952194214,
-4.09869384765625,
4.0667829513549805,
4.641592979431152,
-3.0425820350646973,
-1.3779540061950684,
4.157577991485596,
0.4826889932155609,
-4.532440185546875,
-6.1075029373168945,
3.472256898880005,
2.288341999053955,
-5.912569046020508,
-0.25447401... | [
-1612994.25
] | [
12.815442085266113,
12.065845489501953,
-2.628500461578369,
1.072163701057434,
-2.4503047466278076,
-9.344892501831055,
10.458721160888672,
-22.587459564208984,
-10.332327842712402,
6.085537433624268,
13.782761573791504,
-8.881447792053223,
-10.08523941040039,
10.341720581054688,
6.11512... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
1.4401830434799194,
4.661293029785156,
3.622968912124634,
2.5195250511169434,
3.8263161182403564,
1.7998600006103516,
-3.3869099617004395,
0.5333920121192932,
3.0435590744018555,
-0.8858919739723206,
-3.2515039443969727,
-6.9198079109191895,
4.844645023345947,
-2.5384271144866943,
-2.967... | [
-1612933.5
] | [
20.954648971557617,
42.28065490722656,
3.786057472229004,
5.885130405426025,
21.0507869720459,
0.11536971479654312,
-5.455502510070801,
0.18358644843101501,
18.175233840942383,
12.9708890914917,
10.85617733001709,
-25.67470359802246,
-19.503896713256836,
1.0051623582839966,
12.6087303161... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
1.5372220277786255,
4.290365219116211,
4.947716236114502,
2.35964298248291,
4.474424839019775,
2.866476058959961,
-3.230573892593384,
0.7830110192298889,
2.868246078491211,
-1.5564240217208862,
-3.641382932662964,
-7.2187089920043945,
5.02360200881958,
-2.3581418991088867,
-3.18304109573... | [
-1612994.5
] | [
9.819331169128418,
13.10566520690918,
7.450957298278809,
4.586927890777588,
4.747712135314941,
14.519288063049316,
10.100316047668457,
-5.423234939575195,
-11.673930168151855,
-7.510055065155029,
-0.4942134618759155,
-1.0516513586044312,
-5.427008628845215,
4.132158279418945,
0.685997486... |
[H:25][c:8]1[c:10]([c:13]([c:11]([c:9]([c:12]1[C:2](=[O:1])[C:18]([H:35])([H:36])[N+:15]2=[C:7]([C:5]3=[C:3]([C:4](=[C:6]([N:14]3[C:21]([C:22]2([H:44])[H:45])([H:42])[H:43])[C:16]([H:29])([H:30])[H:31])[H:24])[H:23])[C:20]([H:40])([H:41])[C:19]([H:37])([H:38])[H:39])[H:26])[H:28])[C:17]([H:32])([H:33])[H:34])[H:27] | [
0.14006200432777405,
0.953885018825531,
1.4037959575653076,
0.8887389898300171,
1.0420329570770264,
0.4429669976234436,
-3.872720956802368,
-2.0994069576263428,
-0.6259179711341858,
-4.167486190795898,
-3.3433189392089844,
0.020992999896407127,
-2.5715229511260986,
-1.7895560264587402,
-... | [
-578777.0625
] | [
5.698154449462891,
-11.111114501953125,
-18.02870750427246,
-12.363066673278809,
23.45263671875,
36.42136001586914,
-12.458503723144531,
-28.467927932739258,
13.448533058166504,
-8.865134239196777,
19.65616226196289,
-16.016096115112305,
57.992855072021484,
6.612288475036621,
6.367373943... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
6.367203235626221,
-3.5772318840026855,
-1.1887580156326294,
5.545188903808594,
-4.286126136779785,
-2.981081008911133,
2.3809640407562256,
-2.340446949005127,
1.250223994255066,
-7.281259059906006,
1.6408439874649048,
4.393489837646484,
-3.5518929958343506,
5.272333145141602,
-3.0576739... | [
-1612912
] | [
23.61199188232422,
-8.030350685119629,
27.81369972229004,
-9.469985961914062,
-16.29193115234375,
-44.098148345947266,
-12.867459297180176,
-6.0371904373168945,
-8.98554801940918,
31.97374153137207,
-5.894514560699463,
-8.05620288848877,
-8.543416023254395,
17.453941345214844,
3.35589718... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
2.0727040767669678,
1.6404670476913452,
-3.5294699668884277,
2.171096086502075,
3.884181022644043,
-3.7553091049194336,
-1.3854680061340332,
4.158693790435791,
1.4762500524520874,
-4.741940975189209,
-6.432669162750244,
0.945779025554657,
3.4103589057922363,
-5.347723007202148,
-0.183194... | [
-1612945.125
] | [
-12.566726684570312,
21.125097274780273,
-1.3760777711868286,
-1.4331228733062744,
-14.722575187683105,
-3.754958152770996,
17.876049041748047,
-8.071287155151367,
-8.281349182128906,
22.207857131958008,
34.36131286621094,
10.67969036102295,
3.0667550563812256,
0.656936526298523,
6.68032... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-5.2256999015808105,
-5.621485233306885,
0.9975619912147522,
-3.3642799854278564,
-5.391930103302002,
-0.1347080022096634,
-3.9400649070739746,
1.0063040256500244,
0.39156898856163025,
5.382486820220947,
6.698357105255127,
-0.7471150159835815,
5.7866902351379395,
-2.4905929565429688,
-0.... | [
-1612991.875
] | [
-8.737373352050781,
-9.622590065002441,
-7.220003128051758,
12.137401580810547,
-15.901755332946777,
-15.900787353515625,
22.4835147857666,
-10.423462867736816,
-0.2563958466053009,
24.217872619628906,
19.432388305664062,
-1.3722013235092163,
-12.69613265991211,
18.07638168334961,
-5.454... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.8653600215911865,
-1.7184890508651733,
-2.0123391151428223,
-1.3214800357818604,
-0.010599999688565731,
-0.5194100141525269,
-1.6191589832305908,
-0.9952999949455261,
-1.3994189500808716,
0,
0,
0,
-2.7249488830566406,
-1.0459799766540527,
-1.4477189779281616,
0.09211999922990799,
... | [
-191709.84375
] | [
-13.579449653625488,
24.36989974975586,
24.292625427246094,
-6.048409461975098,
-17.40079689025879,
-2.081281900405884,
0.6458503007888794,
-7.123379707336426,
-5.661929130554199,
29.618511199951172,
3.2724616527557373,
-2.3637161254882812,
8.256232261657715,
0.23408344388008118,
-6.4600... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.1303399801254272,
-0.7916100025177002,
-1.9821890592575073,
-1.0169199705123901,
0.05583000183105469,
-2.207758903503418,
0.14483000338077545,
-0.19607000052928925,
-1.503378987312317,
0,
0,
0,
-1.647739052772522,
0.6643700003623962,
-1.7347290515899658,
-0.7714899778366089,
-0.724... | [
-191713.953125
] | [
-80.19309997558594,
52.22365951538086,
20.298879623413086,
13.655661582946777,
14.713541984558105,
3.0135767459869385,
25.87150001525879,
-36.425819396972656,
-9.132994651794434,
18.90616798400879,
-12.097529411315918,
3.842522621154785,
27.758485794067383,
-23.350849151611328,
-7.993241... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
4.730358123779297,
4.625247955322266,
-0.9928190112113953,
4.227025985717773,
2.6843810081481934,
-1.7343599796295166,
-1.5540399551391602,
3.860084056854248,
1.8255350589752197,
-5.4780449867248535,
-5.952547073364258,
-2.2534830570220947,
2.834836006164551,
-5.801194190979004,
0.652278... | [
-1612921.375
] | [
35.260990142822266,
34.12849807739258,
-0.4544920027256012,
65.68119812011719,
-77.5621566772461,
-52.15969467163086,
8.11738395690918,
-56.4753303527832,
-25.821666717529297,
3.3075170516967773,
5.937119960784912,
1.0713382959365845,
-19.105314254760742,
35.73101806640625,
3.49247884750... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191702.28125
] | [
-61.262550354003906,
55.49522399902344,
-6.694855213165283,
-6.849751949310303,
1.4216108322143555,
-8.915168762207031,
55.33693313598633,
-55.558345794677734,
-0.03956729173660278,
4.136065483093262,
14.478553771972656,
20.748374938964844,
5.836068153381348,
-2.9955737590789795,
3.96168... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191707.859375
] | [
-54.65913772583008,
41.57592010498047,
-14.048450469970703,
-24.868972778320312,
8.798604011535645,
-0.7609413862228394,
50.304771423339844,
-27.59015464782715,
3.396719217300415,
5.531949996948242,
16.933374404907227,
9.443354606628418,
19.096187591552734,
-25.213298797607422,
17.576696... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
5.042679786682129,
-1.6634169816970825,
1.6705269813537598,
4.1630940437316895,
-1.9949300289154053,
3.768357992172241,
-2.560641050338745,
-1.692417025566101,
3.921760082244873,
-2.729933023452759,
6.137959957122803,
-3.802014112472534,
1.2403689622879028,
-0.7623609900474548,
-6.039975... | [
-1612922.75
] | [
0.8632468581199646,
-16.57618522644043,
30.400800704956055,
35.931068420410156,
7.199643611907959,
38.501338958740234,
-52.33702087402344,
2.0178475379943848,
26.10234832763672,
1.409278392791748,
-0.8439844250679016,
-2.5316460132598877,
-13.167731285095215,
2.198892831802368,
50.038131... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-2.305877923965454,
1.3231580257415771,
-6.053536891937256,
-4.008036136627197,
-0.004681000020354986,
-6.6639227867126465,
-4.007104873657227,
-0.5539180040359497,
-0.07342000305652618,
3.7975881099700928,
-0.9471840262413025,
7.73998498916626,
6.126062870025635,
1.8158409595489502,
-0.... | [
-1612990.875
] | [
-14.461100578308105,
-9.882837295532227,
-3.246124505996704,
0.3562230169773102,
5.894891738891602,
-13.981619834899902,
24.573694229125977,
5.862913608551025,
3.203343629837036,
2.1366727352142334,
-0.6076633334159851,
2.9769668579101562,
9.303091049194336,
3.0051255226135254,
-7.852065... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.481640100479126,
0.6706709861755371,
-5.081232070922852,
3.873605966567993,
1.7081149816513062,
-3.0726189613342285,
-0.8136879801750183,
-3.8516359329223633,
-2.7192699909210205,
-4.187102794647217,
1.9413440227508545,
6.54006290435791,
2.494133949279785,
3.9137020111083984,
3.4316489... | [
-1612929.75
] | [
4.148428916931152,
0.9001472592353821,
19.765892028808594,
-23.598291397094727,
-39.60371398925781,
-29.014177322387695,
11.96111011505127,
15.503110885620117,
6.812172889709473,
16.089542388916016,
-23.67909049987793,
-19.351417541503906,
-1.4167063236236572,
7.810206413269043,
3.179630... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.8168790340423584,
-1.0891200304031372,
-1.9004089832305908,
1.3192689418792725,
-0.058090001344680786,
-0.49709999561309814,
1.6623589992523193,
-0.835919976234436,
-1.5377990007400513,
0,
0,
0,
0.738290011882782,
-1.2408599853515625,
-1.9958289861679077,
-0.5417100191116333,
0.553... | [
-191700.390625
] | [
-79.3880615234375,
25.546337127685547,
27.343673706054688,
48.42753219604492,
-6.400392055511475,
13.887551307678223,
38.25620651245117,
-20.280128479003906,
-9.484938621520996,
-30.34781837463379,
12.21004867553711,
-22.918455123901367,
8.679635047912598,
-3.9262616634368896,
-7.4301767... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
1.1453100442886353,
-2.511262893676758,
-3.745342969894409,
-0.3213759958744049,
-1.6119699478149414,
-2.3134920597076416,
-1.3941320180892944,
-3.6906509399414062,
2.588442087173462,
2.2710440158843994,
6.6761932373046875,
3.571787118911743,
1.0431129932403564,
4.111876964569092,
-4.080... | [
-1612936.375
] | [
-6.228603363037109,
6.599331378936768,
8.442357063293457,
20.935272216796875,
-22.490564346313477,
-12.50150203704834,
12.054207801818848,
24.21558380126953,
-30.099502563476562,
-14.05911636352539,
11.365042686462402,
-6.316433429718018,
1.4923570156097412,
26.791589736938477,
-56.42778... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
7.271617889404297,
-0.04126400128006935,
2.115701913833618,
6.984453201293945,
0.6878759860992432,
0.032742999494075775,
1.3711390495300293,
2.9487509727478027,
2.2468109130859375,
-8.106182098388672,
-1.6209930181503296,
0.41962099075317383,
-2.714622974395752,
-4.2552361488342285,
-4.3... | [
-1612932.75
] | [
54.77794647216797,
-15.674795150756836,
13.34489631652832,
19.391660690307617,
1.2209224700927734,
-13.8666353225708,
0.5046830773353577,
0.7007312774658203,
8.011178970336914,
23.36275863647461,
3.6557202339172363,
2.9490277767181396,
2.258328676223755,
11.382203102111816,
23.9305152893... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.2817139625549316,
-4.418817043304443,
-4.193795204162598,
2.0738959312438965,
-4.396367073059082,
-2.376193046569824,
2.9427390098571777,
2.1466410160064697,
-2.3694589138031006,
-5.274932861328125,
4.444716930389404,
4.905404090881348,
-4.189937114715576,
-3.713963031768799,
2.4533851... | [
-1612986.25
] | [
12.871888160705566,
-34.914371490478516,
-25.837770462036133,
-8.659441947937012,
-19.913341522216797,
9.880132675170898,
-11.194136619567871,
8.508452415466309,
17.49847984313965,
7.186185836791992,
-0.21762661635875702,
-9.392550468444824,
-5.123329162597656,
1.7785513401031494,
-0.012... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.616442918777466,
4.6165452003479,
4.285308837890625,
2.97658109664917,
2.5305840969085693,
4.866917133331299,
2.319287061691284,
-1.094689965248108,
2.895308017730713,
-6.811726093292236,
-4.456326007843018,
-1.9963120222091675,
-1.997398018836975,
1.1380380392074585,
-6.42418193817138... | [
-1612928.25
] | [
-1.6125446557998657,
8.43865966796875,
30.418607711791992,
3.6467673778533936,
21.59343910217285,
-25.653263092041016,
25.287967681884766,
-4.29571008682251,
47.83224105834961,
19.049768447875977,
21.43736457824707,
22.99403190612793,
13.315889358520508,
-14.971837043762207,
13.567280769... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.577949047088623,
0.6616899967193604,
0.4318000078201294,
-1.03125,
-0.9100900292396545,
0.10924000293016434,
-2.2584691047668457,
-0.5260900259017944,
0.3750999867916107,
0,
0,
0,
-2.9697489738464355,
-1.358119010925293,
0.546779990196228,
-0.010879999957978725,
0.7861400246620178... | [
-191706.765625
] | [
6.20295524597168,
-52.558616638183594,
0.7258149981498718,
-20.212244033813477,
-49.00361633300781,
2.8679697513580322,
-24.72814178466797,
74.21570587158203,
3.2187416553497314,
44.23223114013672,
24.862546920776367,
-0.9609893560409546,
12.525167465209961,
4.480968475341797,
-4.1512417... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.46818000078201294,
1.1845099925994873,
3.2610690593719482,
-0.22281000018119812,
0.7636100053787231,
1.147570013999939,
0.3274399936199188,
0.41541001200675964,
2.3062589168548584,
0,
0,
0,
0.7366300225257874,
-0.6127200126647949,
2.250009059906006,
-0.15796999633312225,
0.59435999... | [
-191701.34375
] | [
-18.396299362182617,
-51.52643966674805,
-59.00808334350586,
-12.748559951782227,
38.74452590942383,
11.674962043762207,
29.684650421142578,
35.904624938964844,
42.06266403198242,
3.3152520656585693,
-33.190433502197266,
-15.154516220092773,
-1.7434687614440918,
2.1650803089141846,
10.18... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-0.9709100127220154,
5.627649784088135,
-0.6174499988555908,
1.1913520097732544,
6.396297931671143,
-0.006653999909758568,
3.2196600437164307,
1.414141058921814,
3.23716402053833,
1.247323989868164,
-7.018383026123047,
-3.6469690799713135,
-5.274807929992676,
-2.49719500541687,
-1.787057... | [
-1612930
] | [
48.6312255859375,
1.9271655082702637,
30.169118881225586,
-37.60653305053711,
-20.106884002685547,
-21.1298885345459,
32.9830436706543,
-16.682031631469727,
18.918672561645508,
-8.05031681060791,
33.18930435180664,
35.88613510131836,
-37.9468879699707,
-2.44346022605896,
-12.866253852844... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.5763999819755554,
-0.5222200155258179,
-2.3038289546966553,
-1.2894389629364014,
0.637499988079071,
-1.8859989643096924,
-0.19262999296188354,
-0.04292000085115433,
-1.5006589889526367,
0,
0,
0,
-1.8955990076065063,
0.8126299977302551,
-1.1153500080108643,
0.11802999675273895,
1.01... | [
-191719.921875
] | [
-25.48242950439453,
12.465579986572266,
22.930856704711914,
-31.419553756713867,
2.305746078491211,
5.675642013549805,
13.764472007751465,
7.963141441345215,
-1.8754056692123413,
27.228593826293945,
-20.811304092407227,
7.318978786468506,
25.31104850769043,
-4.225249767303467,
-25.235300... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
6.530953884124756,
3.35916805267334,
2.9892730712890625,
5.564509868621826,
1.8841530084609985,
4.3150410652160645,
1.4536540508270264,
-0.4966430068016052,
3.2556989192962646,
-5.966169834136963,
-5.6793060302734375,
-2.4047279357910156,
-2.6652309894561768,
1.3866599798202515,
-6.39790... | [
-1612984.625
] | [
13.161808013916016,
5.710949897766113,
12.847783088684082,
-1.0441842079162598,
0.4420337677001953,
5.017781734466553,
2.4849603176116943,
13.722732543945312,
-4.591914176940918,
4.88159704208374,
7.8497700691223145,
2.018671751022339,
6.235138416290283,
-10.9032564163208,
22.68705940246... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191708.375
] | [
-26.46500587463379,
-56.86269760131836,
14.901698112487793,
-30.70958709716797,
18.880550384521484,
-63.73017501831055,
48.30048751831055,
25.54820442199707,
10.651810646057129,
20.23318099975586,
14.06799602508545,
37.328914642333984,
-5.445456027984619,
-6.908637046813965,
18.577249526... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.1624289751052856,
1.2630399465560913,
1.770779013633728,
-0.10683000087738037,
-0.5781099796295166,
2.3649189472198486,
0.39910998940467834,
0.3263700008392334,
1.4637190103530884,
0,
0,
0,
-0.7882999777793884,
-1.1651389598846436,
1.937129020690918,
0.46740999817848206,
-0.9345899... | [
-191717.21875
] | [
-64.20443725585938,
-77.8954849243164,
-12.405488014221191,
-9.053606033325195,
5.640682697296143,
-12.50483226776123,
41.881683349609375,
37.257164001464844,
-9.142822265625,
2.8938183784484863,
15.344647407531738,
6.255523681640625,
26.250171661376953,
21.701169967651367,
10.3001480102... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
0.5254309773445129,
5.135239124298096,
-4.418653964996338,
-0.3021250069141388,
7.096014022827148,
-3.7712299823760986,
-0.2299869954586029,
3.5196609497070312,
1.29258394241333,
-0.4153040051460266,
-6.829811096191406,
5.265727996826172,
1.3437730073928833,
-6.058108806610107,
-3.038428... | [
-1612981.75
] | [
5.4906005859375,
4.467519283294678,
-4.0588459968566895,
1.570489525794983,
-12.272849082946777,
-5.518691539764404,
0.21287384629249573,
-21.268661499023438,
-13.94853687286377,
-2.49845027923584,
1.37065851688385,
4.924291610717773,
5.2170090675354,
6.290844440460205,
21.57946395874023... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191703.609375
] | [
-61.81046676635742,
56.80278015136719,
-6.84114408493042,
-7.704809188842773,
5.23909854888916,
-7.817548751831055,
54.72669982910156,
-58.17365646362305,
0.1830955147743225,
0.6833376884460449,
16.754924774169922,
19.19099998474121,
5.923709869384766,
-2.9724490642547607,
3.933689832687... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191711.90625
] | [
-55.0400505065918,
42.01393508911133,
-14.292431831359863,
-24.72258949279785,
8.975852012634277,
-1.5127838850021362,
51.2942008972168,
-28.506454467773438,
4.290811538696289,
9.476929664611816,
15.285380363464355,
4.114587783813477,
18.878801345825195,
-25.127132415771484,
17.691207885... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-2.928399085998535,
-4.775545120239258,
-3.34000301361084,
-0.862634003162384,
-4.145208835601807,
-3.625175952911377,
-4.346496105194092,
-0.0965770035982132,
1.1605520248413086,
4.488090991973877,
5.698521137237549,
4.244318008422852,
5.61352014541626,
0.0471390001475811,
-2.4958350658... | [
-1612992.125
] | [
-27.494678497314453,
-29.93046760559082,
-24.798295974731445,
8.99396800994873,
-4.320838928222656,
-10.175368309020996,
27.196575164794922,
-5.81883430480957,
-10.254264831542969,
0.5700621008872986,
0.16909097135066986,
0.3815438449382782,
-4.346991062164307,
1.076641321182251,
7.11879... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-0.3112199902534485,
-1.903259038925171,
-1.5008690357208252,
-2.0243990421295166,
-1.3538299798965454,
-0.025679999962449074,
-0.7978699803352356,
-1.1395089626312256,
-0.5993300080299377,
0,
0,
0,
-2.19313907623291,
-0.5112400054931641,
0.4778999984264374,
-0.040150001645088196,
-0... | [
-191715.078125
] | [
-59.73805236816406,
73.0483169555664,
90.97058868408203,
19.26639175415039,
35.44153594970703,
-6.006546497344971,
43.14289093017578,
-70.1948471069336,
-69.69153594970703,
13.777409553527832,
-1.2581193447113037,
-0.9841697812080383,
-2.7756121158599854,
-31.856487274169922,
-9.84646511... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
6.836606025695801,
-3.4227519035339355,
-2.1506290435791016,
5.630770206451416,
-2.2085800170898438,
-3.466336965560913,
2.0094010829925537,
-3.0219709873199463,
1.265086054801941,
-7.320740222930908,
2.5306200981140137,
3.93522310256958,
-2.8323171138763428,
5.346738815307617,
-3.135102... | [
-1612986.25
] | [
-1.6857359409332275,
-3.3671483993530273,
2.7772271633148193,
-3.286425828933716,
9.697195053100586,
-12.134875297546387,
-10.808430671691895,
-4.2745208740234375,
1.230833649635315,
19.992488861083984,
-6.62740421295166,
-7.330704212188721,
3.3653922080993652,
-28.04299545288086,
22.623... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.561630964279175,
2.787386894226074,
-3.977350950241089,
4.123258113861084,
1.2299489974975586,
-5.422467231750488,
1.6202549934387207,
-3.6033170223236084,
-1.8218610286712646,
-4.423709869384766,
-1.1175899505615234,
7.146762847900391,
-1.691409945487976,
5.522118091583252,
2.44243693... | [
-1612989.5
] | [
-0.5696102976799011,
-11.258463859558105,
-3.9260127544403076,
-7.50352668762207,
-3.2492587566375732,
5.126949310302734,
-11.287650108337402,
24.872093200683594,
12.250199317932129,
5.26570463180542,
-2.1849441528320312,
-13.052461624145508,
0.39403408765792847,
-11.624200820922852,
0.6... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
0.5998039841651917,
-5.065638065338135,
-4.007197856903076,
0.37333500385284424,
-3.027103900909424,
-3.2210280895233154,
-1.8975850343704224,
-3.2257559299468994,
2.208751916885376,
2.426280975341797,
6.887369155883789,
4.017314910888672,
0.9771069884300232,
5.283946990966797,
-3.534674... | [
-1612987
] | [
12.138314247131348,
-0.9762496948242188,
-19.546682357788086,
13.273914337158203,
19.357271194458008,
-4.606184482574463,
16.390155792236328,
12.311746597290039,
-9.966249465942383,
-7.561545372009277,
-3.1235711574554443,
-4.214007377624512,
-9.41391658782959,
-8.119752883911133,
7.2690... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-2.0273590087890625,
-1.1137499809265137,
0.5946099758148193,
-1.6773899793624878,
0.9702600240707397,
1.4431990385055542,
-1.3552190065383911,
-0.08884000033140182,
0.6741899847984314,
0,
0,
0,
-0.9763399958610535,
1.6609090566635132,
1.2897700071334839,
0.07541000097990036,
0.98159... | [
-191723.359375
] | [
14.110847473144531,
53.45240020751953,
11.380236625671387,
17.63365364074707,
13.760306358337402,
-12.822550773620605,
-3.892233371734619,
-64.00849151611328,
-10.577567100524902,
5.925755023956299,
12.292967796325684,
-4.767887592315674,
-25.082727432250977,
-19.855911254882812,
9.00704... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.1229989528656006,
1.220460057258606,
-2.536808967590332,
-1.1294989585876465,
0.6196500062942505,
-0.6299399733543396,
-1.1781389713287354,
0.7283499836921692,
-1.9492390155792236,
0,
0,
0,
-0.3316600024700165,
0.14834000170230865,
-2.3672289848327637,
0.03027000091969967,
0.24875... | [
-191696.84375
] | [
46.63169860839844,
-14.65561580657959,
21.738433837890625,
-4.967909336090088,
14.813152313232422,
35.44999313354492,
-32.87479782104492,
-12.946660995483398,
-22.214183807373047,
10.589715957641602,
-7.900806427001953,
-11.356196403503418,
-1.7865484952926636,
12.728726387023926,
-16.33... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.811659097671509,
0.6183199882507324,
0.36761999130249023,
-0.8212100267410278,
-0.23140999674797058,
1.1369400024414062,
-2.1579089164733887,
0.004900000058114529,
1.1899199485778809,
0,
0,
0,
-2.658889055252075,
-0.44216999411582947,
2.0712890625,
-0.36111998558044434,
-0.4607900... | [
-191704.984375
] | [
35.39334487915039,
-27.952938079833984,
12.428121566772461,
-30.5341796875,
-19.877750396728516,
23.779033660888672,
3.6199557781219482,
12.271493911743164,
-33.92923355102539,
5.511287212371826,
23.467384338378906,
-16.674236297607422,
18.581279754638672,
2.1247873306274414,
-2.30580639... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-0.9651280045509338,
-3.5198240280151367,
-1.7866649627685547,
0.18841400742530823,
-4.400197982788086,
-3.346898078918457,
3.768033027648926,
1.2141300439834595,
-2.8698370456695557,
-0.31421899795532227,
1.7061339616775513,
7.49784517288208,
-5.440509796142578,
-0.6774920225143433,
2.3... | [
-1612944.375
] | [
-44.8485221862793,
-8.790166854858398,
42.4661979675293,
7.70625114440918,
25.640594482421875,
3.23488187789917,
-21.844844818115234,
5.397589206695557,
8.185617446899414,
-6.499698638916016,
16.004499435424805,
24.82512092590332,
-2.370474100112915,
-0.10023152083158493,
-10.31193923950... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.010529041290283,
2.2815489768981934,
2.5923590660095215,
0.4978500008583069,
3.5023789405822754,
1.417868971824646,
1.4430689811706543,
3.3204190731048584,
2.354969024658203,
0.17928999662399292,
2.323949098587036,
0.6683599948883057,
1.6213090419769287,
4.28004789352417,
2.87936902046... | [
-191717.203125
] | [
-5.028839111328125,
15.132847785949707,
-0.026690460741519928,
14.260393142700195,
-5.730928421020508,
13.092623710632324,
-6.947216510772705,
3.940190315246582,
-5.978686809539795,
-11.247133255004883,
-15.945436477661133,
-17.501310348510742,
0.11922244727611542,
-9.855053901672363,
-3... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6765199899673462,
-1.1273499727249146,
2.024308919906616,
-0.41234999895095825,
0.8341000080108643,
2.177748918533325,
0.1734199970960617,
-0.1687300056219101,
1.5068000555038452,
0,
0,
0,
-0.16899000108242035,
0.709850013256073,
3.1355390548706055,
-0.9691600203514099,
-0.42026999... | [
-191726.65625
] | [
4.180871963500977,
4.083509922027588,
7.887923717498779,
15.346156120300293,
2.1603915691375732,
33.787696838378906,
-15.995967864990234,
-9.765917778015137,
-34.562660217285156,
8.057021141052246,
6.401308536529541,
-3.0120744705200195,
-12.656912803649902,
3.8276703357696533,
-25.01801... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
2.946027994155884,
-1.0938459634780884,
-4.365002155303955,
2.4986109733581543,
0.5280900001525879,
-5.833651065826416,
-1.5827070474624634,
3.695816993713379,
-1.9328290224075317,
-1.39827299118042,
-0.51493901014328,
8.229809761047363,
2.669848918914795,
-5.084118843078613,
1.403467059... | [
-1612989.375
] | [
8.781343460083008,
4.784923076629639,
-8.19068717956543,
4.156684398651123,
-6.930566787719727,
2.5600228309631348,
1.3416308164596558,
-18.949743270874023,
5.91417932510376,
-1.616651177406311,
-6.804253101348877,
13.093256950378418,
1.8894065618515015,
-7.742341995239258,
-2.4158091545... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.8940390348434448,
0.4531700015068054,
-1.360610008239746,
0.04755999892950058,
-0.734279990196228,
-2.2954790592193604,
0.7864599823951721,
-0.08326999843120575,
-1.3154189586639404,
0,
0,
0,
-0.8875399827957153,
-0.953279972076416,
-2.0315890312194824,
0.3702000081539154,
0.757879... | [
-191716.09375
] | [
-57.11579513549805,
-48.340091705322266,
-33.794620513916016,
22.063121795654297,
11.400720596313477,
3.968912124633789,
-5.124154567718506,
39.721351623535156,
38.38960647583008,
-2.121974468231201,
-11.443087577819824,
1.3823542594909668,
37.9094123840332,
11.980319023132324,
2.6627955... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.2809799909591675,
1.5410690307617188,
1.781419038772583,
-1.597978949546814,
0.2511900067329407,
1.880599021911621,
-0.4606499969959259,
0.733489990234375,
1.2676899433135986,
0,
0,
0,
-2.106929063796997,
-0.4517599940299988,
1.391890048980713,
0.9626700282096863,
0.385269999504089... | [
-191718.21875
] | [
-41.93183517456055,
-15.038477897644043,
-1.0465084314346313,
-2.185072183609009,
-0.0724690780043602,
-10.931992530822754,
36.5113410949707,
-11.170701026916504,
-6.455768585205078,
-9.738588333129883,
-5.5070953369140625,
-0.00879049114882946,
27.157020568847656,
27.11806297302246,
6.0... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.8168790340423584,
-1.0891200304031372,
-1.9004089832305908,
1.3192689418792725,
-0.058090001344680786,
-0.49709999561309814,
1.6623589992523193,
-0.835919976234436,
-1.5377990007400513,
0,
0,
0,
0.738290011882782,
-1.2408599853515625,
-1.9958289861679077,
-0.5417100191116333,
0.553... | [
-191699.78125
] | [
-79.48278045654297,
25.956436157226562,
28.358564376831055,
48.153839111328125,
-5.251331329345703,
15.218804359436035,
38.24056625366211,
-21.090070724487305,
-11.664473533630371,
-29.680198669433594,
12.523717880249023,
-22.82938003540039,
9.126749992370605,
-4.291417598724365,
-7.8118... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6765199899673462,
-1.1273499727249146,
2.024308919906616,
-0.41234999895095825,
0.8341000080108643,
2.177748918533325,
0.1734199970960617,
-0.1687300056219101,
1.5068000555038452,
0,
0,
0,
-0.16899000108242035,
0.709850013256073,
3.1355390548706055,
-0.9691600203514099,
-0.42026999... | [
-191728.75
] | [
5.533055305480957,
4.1453328132629395,
5.996811866760254,
14.873512268066406,
1.994830846786499,
32.244361877441406,
-13.262491226196289,
-10.620984077453613,
-28.21384048461914,
7.648321628570557,
6.320276737213135,
-3.584764242172241,
-11.224884986877441,
1.2689886093139648,
-22.620285... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191707.125
] | [
-28.49234390258789,
-57.1663818359375,
11.077564239501953,
-30.712154388427734,
16.009672164916992,
-60.91731643676758,
49.77838897705078,
31.353313446044922,
9.306580543518066,
19.618392944335938,
14.027448654174805,
36.213836669921875,
-5.347437381744385,
-7.186824798583984,
18.5580425... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
6.225015163421631,
2.7166919708251953,
-0.4222559928894043,
6.488183975219727,
4.555991172790527,
0.8639000058174133,
0.49190500378608704,
3.6612119674682617,
0.9415490031242371,
-7.607868194580078,
-3.960444927215576,
0.17338800430297852,
-0.5083169937133789,
-6.235587120056152,
-2.7347... | [
-1612935.5
] | [
-9.545328140258789,
13.510956764221191,
30.914194107055664,
35.56993865966797,
-8.491853713989258,
9.614956855773926,
4.612182140350342,
-36.419063568115234,
-4.658104419708252,
-4.081144332885742,
-5.548598766326904,
0.47311294078826904,
19.40176773071289,
-17.521053314208984,
1.6599988... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.7364389896392822,
-1.7784390449523926,
2.3933188915252686,
0.2549299895763397,
-0.7001699805259705,
1.1750600337982178,
1.483368992805481,
-1.1418800354003906,
1.3554890155792236,
0,
0,
0,
2.0572690963745117,
-1.0868300199508667,
0.4093100130558014,
0.5379499793052673,
0.9344800114... | [
-191695.421875
] | [
4.996491432189941,
51.61065673828125,
-70.88124084472656,
0.37195172905921936,
16.75748634338379,
26.545900344848633,
-1.6846781969070435,
-77.15260314941406,
58.516395568847656,
-29.78053855895996,
-8.6304292678833,
-44.63820266723633,
14.67873477935791,
3.678891181945801,
14.5742635726... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.577949047088623,
0.6616899967193604,
0.4318000078201294,
-1.03125,
-0.9100900292396545,
0.10924000293016434,
-2.2584691047668457,
-0.5260900259017944,
0.3750999867916107,
0,
0,
0,
-2.9697489738464355,
-1.358119010925293,
0.546779990196228,
-0.010879999957978725,
0.7861400246620178... | [
-191707.28125
] | [
6.013522624969482,
-51.771209716796875,
0.30486392974853516,
-21.45583724975586,
-49.399810791015625,
2.714834213256836,
-24.053030014038086,
73.21527099609375,
3.329867362976074,
44.743045806884766,
25.227903366088867,
-0.43606317043304443,
12.456493377685547,
4.572854518890381,
-4.0627... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-1.7993990182876587,
1.983528971672058,
-2.338538885116577,
-1.038159966468811,
0.7605900168418884,
-0.5287299752235413,
-0.8781800270080566,
1.3363189697265625,
-1.7806589603424072,
0,
0,
0,
0.12488999962806702,
1.074910044670105,
-2.172039031982422,
-0.35596999526023865,
-0.2336000... | [
-191699.484375
] | [
93.9164047241211,
-57.85169219970703,
53.05760955810547,
-27.527708053588867,
34.299102783203125,
-54.260833740234375,
-76.38441467285156,
22.287139892578125,
-4.341483116149902,
24.38166046142578,
-10.854023933410645,
26.360029220581055,
-7.679627418518066,
10.441227912902832,
-7.800531... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-7.248302936553955,
2.0111138820648193,
2.9612669944763184,
-5.368844985961914,
2.74625301361084,
3.9346210956573486,
-0.8626909852027893,
0.8077009916305542,
3.3745429515838623,
8.575287818908691,
-2.0932209491729736,
-1.0240039825439453,
1.0274709463119507,
-1.0796840190887451,
-6.8360... | [
-1612933.5
] | [
0.9079689383506775,
8.99877643585205,
2.563508987426758,
-13.575911521911621,
-10.831552505493164,
-18.287250518798828,
13.736577033996582,
2.9886722564697266,
-0.7119776010513306,
-26.211181640625,
11.308956146240234,
-3.6154592037200928,
1.5398478507995605,
-6.151920795440674,
17.12993... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.8168790340423584,
-1.0891200304031372,
-1.9004089832305908,
1.3192689418792725,
-0.058090001344680786,
-0.49709999561309814,
1.6623589992523193,
-0.835919976234436,
-1.5377990007400513,
0,
0,
0,
0.738290011882782,
-1.2408599853515625,
-1.9958289861679077,
-0.5417100191116333,
0.553... | [
-191700.1875
] | [
-78.77625274658203,
25.377914428710938,
27.97255516052246,
48.41484451293945,
-6.453454971313477,
14.328023910522461,
37.903236389160156,
-20.22722625732422,
-10.3373441696167,
-30.362422943115234,
13.515488624572754,
-23.63903045654297,
9.169057846069336,
-2.6912386417388916,
-6.7708458... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6765199899673462,
-1.1273499727249146,
2.024308919906616,
-0.41234999895095825,
0.8341000080108643,
2.177748918533325,
0.1734199970960617,
-0.1687300056219101,
1.5068000555038452,
0,
0,
0,
-0.16899000108242035,
0.709850013256073,
3.1355390548706055,
-0.9691600203514099,
-0.42026999... | [
-191727.875
] | [
5.5265960693359375,
4.75381326675415,
6.189157962799072,
14.618258476257324,
2.4898898601531982,
32.85150146484375,
-12.871050834655762,
-11.529500961303711,
-28.753759384155273,
7.583884239196777,
6.380011081695557,
-3.522327184677124,
-11.163131713867188,
1.5132807493209839,
-23.927089... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
3.7004520893096924,
-0.2062380015850067,
-5.696928024291992,
3.155808925628662,
1.6762709617614746,
-4.6616058349609375,
-1.695523977279663,
-2.661350965499878,
-3.0943450927734375,
-3.886728048324585,
0.38928699493408203,
7.334488868713379,
2.123792886734009,
4.51979923248291,
4.0985040... | [
-1612989.625
] | [
25.178478240966797,
-1.2776463031768799,
-34.38969421386719,
27.53960418701172,
18.624906539916992,
-1.9631788730621338,
24.122034072875977,
19.58071517944336,
23.351551055908203,
-1.3091334104537964,
-2.755591869354248,
-5.153939723968506,
-11.313804626464844,
-8.311490058898926,
-6.545... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-0.9684000015258789,
2.0068891048431396,
1.0607800483703613,
1.1436400413513184,
1.2900789976119995,
1.6673190593719482,
-0.09247999638319016,
1.1547189950942993,
0.9844099879264832,
0,
0,
0,
1.8336089849472046,
0.6751099824905396,
1.2961390018463135,
0.8662499785423279,
0.2324199974... | [
-191715.84375
] | [
51.228790283203125,
-56.18211364746094,
5.693768501281738,
-16.910499572753906,
-6.185021877288818,
-13.882329940795898,
18.17388343811035,
31.98212432861328,
2.326094627380371,
-24.89582633972168,
8.109260559082031,
-17.958511352539062,
-30.720481872558594,
17.156980514526367,
12.078742... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-5.740962028503418,
1.307155966758728,
-0.05710199847817421,
-6.801877975463867,
0.7882360219955444,
1.7923920154571533,
-0.1212029978632927,
0.8452919721603394,
4.243410110473633,
8.120355606079102,
-1.7597179412841797,
-2.2457449436187744,
-0.5114009976387024,
-1.8205889463424683,
-6.0... | [
-1612983.875
] | [
1.5201371908187866,
-2.8868789672851562,
7.649641513824463,
13.396728515625,
0.4614669978618622,
-1.7403559684753418,
-7.651812553405762,
-5.406028747558594,
-19.787382125854492,
8.574630737304688,
3.0496625900268555,
-10.64433765411377,
6.4550676345825195,
-1.2791582345962524,
8.5026464... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191686.171875
] | [
-60.622196197509766,
53.407859802246094,
-6.430841445922852,
-4.297604084014893,
-6.426603317260742,
-10.863714218139648,
56.78670883178711,
-51.63405990600586,
-0.40953752398490906,
18.929994583129883,
0.32168951630592346,
20.28642463684082,
5.660619735717773,
-3.1551971435546875,
3.971... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.577949047088623,
0.6616899967193604,
0.4318000078201294,
-1.03125,
-0.9100900292396545,
0.10924000293016434,
-2.2584691047668457,
-0.5260900259017944,
0.3750999867916107,
0,
0,
0,
-2.9697489738464355,
-1.358119010925293,
0.546779990196228,
-0.010879999957978725,
0.7861400246620178... | [
-191707.234375
] | [
6.368933200836182,
-52.06340026855469,
0.3439722955226898,
-20.507633209228516,
-49.5062141418457,
2.666804790496826,
-24.903955459594727,
73.5028305053711,
3.4008054733276367,
43.964290618896484,
25.65032386779785,
-0.9058498740196228,
12.502764701843262,
4.590890884399414,
-4.099762916... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191677.953125
] | [
-60.38043212890625,
52.625701904296875,
-6.331049919128418,
-2.9643948078155518,
-9.623631477355957,
-11.625615119934082,
57.310482025146484,
-50.183284759521484,
-0.5463492274284363,
24.923416137695312,
-6.19399881362915,
19.75722885131836,
5.597779750823975,
-3.218956232070923,
3.97467... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191676.734375
] | [
29.726825714111328,
-149.7517547607422,
85.97297668457031,
-31.74541664123535,
25.485374450683594,
-70.64083099365234,
48.61870574951172,
9.001168251037598,
17.6137638092041,
21.70757484436035,
14.106566429138184,
39.98911666870117,
-5.947530269622803,
-5.108661651611328,
18.104370117187... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.2463800013065338,
1.9708789587020874,
-2.9764790534973145,
0.6189299821853638,
0.7482799887657166,
-1.0231800079345703,
-0.0974700003862381,
1.0979599952697754,
-2.1624889373779297,
0,
0,
0,
-1.0420399904251099,
0.5264700055122375,
-2.2565689086914062,
-0.8007500171661377,
0.598089... | [
-191700.375
] | [
-17.4754581451416,
-72.39928436279297,
70.23674011230469,
1.3907475471496582,
25.7242488861084,
-45.47642135620117,
23.149160385131836,
45.82389450073242,
-21.959789276123047,
-16.895099639892578,
-6.433764457702637,
11.268067359924316,
5.621235370635986,
2.339876413345337,
-0.1576228886... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.811659097671509,
0.6183199882507324,
0.36761999130249023,
-0.8212100267410278,
-0.23140999674797058,
1.1369400024414062,
-2.1579089164733887,
0.004900000058114529,
1.1899199485778809,
0,
0,
0,
-2.658889055252075,
-0.44216999411582947,
2.0712890625,
-0.36111998558044434,
-0.4607900... | [
-191708.234375
] | [
25.106163024902344,
-14.93102741241455,
18.56915855407715,
-26.012020111083984,
-20.60420799255371,
22.98310089111328,
-4.496958255767822,
16.78793716430664,
-36.27162170410156,
4.5342535972595215,
23.121170043945312,
-15.63086223602295,
18.721628189086914,
2.1884114742279053,
-2.0948762... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.1624289751052856,
1.2630399465560913,
1.770779013633728,
-0.10683000087738037,
-0.5781099796295166,
2.3649189472198486,
0.39910998940467834,
0.3263700008392334,
1.4637190103530884,
0,
0,
0,
-0.7882999777793884,
-1.1651389598846436,
1.937129020690918,
0.46740999817848206,
-0.9345899... | [
-191719.796875
] | [
-61.86583709716797,
-75.77911376953125,
-10.820953369140625,
-8.574130058288574,
7.563427448272705,
-12.94807243347168,
38.946659088134766,
33.813453674316406,
-10.466108322143555,
3.987764358520508,
15.429508209228516,
6.507763385772705,
26.75040626525879,
21.21272087097168,
9.672144889... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
2.03511905670166,
1.4056199789047241,
2.0237889289855957,
3.380669116973877,
2.156419038772583,
0.377020001411438,
2.990349054336548,
2.0631589889526367,
1.6754989624023438,
3.8879380226135254,
2.8661890029907227,
2.568748950958252,
2.7332589626312256,
1.597519040107727,
-0.1333799958229... | [
-191730.578125
] | [
12.72658920288086,
8.469736099243164,
-6.584627151489258,
-24.534772872924805,
-18.605127334594727,
-2.381930351257324,
-5.260031700134277,
-4.518584251403809,
-3.97084379196167,
4.057053089141846,
5.372098922729492,
15.517433166503906,
18.62047004699707,
15.385932922363281,
10.138071060... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191703.9375
] | [
-61.69826889038086,
56.59742736816406,
-6.822754383087158,
-7.565232276916504,
4.727965831756592,
-7.973119258880615,
54.76510238647461,
-57.74100112915039,
0.1529626101255417,
0.6043620109558105,
16.8907413482666,
19.545392990112305,
5.914900302886963,
-2.9648821353912354,
3.94102406501... |
[H:37][c:17]1[c:13]([c:21]([c:14]([c:18]([c:23]1[c:11]2[c:12]([n:7][c:10]([c:9]([n:6]2)[H:32])[C:8](=[S:3])[N:25]([H:41])[C:31]3([C:28]([C:26]([C:30]([C:27]([C:29]3([H:48])[H:49])([H:44])[H:45])([F:1])[F:2])([H:42])[H:43])([H:46])[H:47])[H:50])[c:24]4[c:19]([c:15]([c:22]([c:16]([c:20]4[H:40])[H:36])[Cl:5])[H:35])[H:39]... | [
-0.2701520025730133,
-4.885519981384277,
-2.9764459133148193,
0.15533199906349182,
-5.854030132293701,
-0.9996320009231567,
-0.3650290071964264,
-2.179900884628296,
4.334885120391846,
0.3506459891796112,
8.061041831970215,
0.844219982624054,
1.96779203414917,
1.1489779949188232,
-5.18739... | [
-1612912
] | [
15.729418754577637,
-29.788585662841797,
-36.12910461425781,
35.330360412597656,
-71.6062240600586,
8.498380661010742,
-0.726890504360199,
21.984846115112305,
21.829387664794922,
9.945967674255371,
40.1825065612793,
-5.188574314117432,
1.6754975318908691,
4.880715847015381,
26.6491756439... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.3365089893341064,
1.9351890087127686,
0.36386001110076904,
2.080688953399658,
0.5280299782752991,
-1.265120029449463,
1.2101889848709106,
0.9424899816513062,
-0.2976199984550476,
0,
0,
0,
1.7471189498901367,
-0.2945599853992462,
-1.7168890237808228,
-0.6148599982261658,
0.502269983... | [
-191719.640625
] | [
17.751617431640625,
-7.453074932098389,
-23.22542381286621,
-14.071227073669434,
-10.858109474182129,
-4.822090148925781,
-35.42013931274414,
-20.91476058959961,
19.892902374267578,
6.921248435974121,
6.557216644287109,
-2.0328269004821777,
8.442553520202637,
28.181297302246094,
19.21667... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
2.03511905670166,
1.4056199789047241,
2.0237889289855957,
3.380669116973877,
2.156419038772583,
0.377020001411438,
2.990349054336548,
2.0631589889526367,
1.6754989624023438,
3.8879380226135254,
2.8661890029907227,
2.568748950958252,
2.7332589626312256,
1.597519040107727,
-0.1333799958229... | [
-191737.109375
] | [
5.666128158569336,
3.9493021965026855,
-1.7707616090774536,
-23.238309860229492,
-16.006000518798828,
8.39462661743164,
4.530084133148193,
0.9490457773208618,
-15.91939640045166,
2.9325246810913086,
4.721941947937012,
16.743825912475586,
14.671954154968262,
11.442405700683594,
3.50525021... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.