smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-5.458845138549805,
-1.4215149879455566,
-1.3849209547042847,
-4.222785949707031,
-0.5703399777412415,
-1.010666012763977,
-2.984204053878784,
-0.5405719876289368,
-1.6595580577850342,
-1.9925709962844849,
0.10727100074291229,
-1.2700300216674805,
-2.218132972717285,
0.8297470211982727,
... | [
-1279802
] | [
199.04466247558594,
82.5633773803711,
-128.42173767089844,
-76.34077453613281,
-12.99802303314209,
44.80612564086914,
-264.056640625,
-208.02447509765625,
-80.90904235839844,
81.88040924072266,
-44.89244842529297,
-77.68885040283203,
-78.31072235107422,
220.93502807617188,
306.1337890625... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
7.594850063323975,
-1.3622490167617798,
-0.1400970071554184,
6.426036834716797,
-0.5868179798126221,
-0.14337299764156342,
5.921310901641846,
-0.1178790032863617,
1.076174020767212,
4.652541160583496,
0.4970810115337372,
1.1711130142211914,
3.9629640579223633,
0.7195910215377808,
-0.1113... | [
-1279599
] | [
49.481868743896484,
150.18780517578125,
-191.6595916748047,
-106.04744720458984,
59.62795639038086,
36.904422760009766,
-43.703182220458984,
-24.65313720703125,
73.86336517333984,
54.13471603393555,
-29.1556339263916,
-57.27916717529297,
-163.05873107910156,
155.74600219726562,
487.86749... |
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-6.5336761474609375,
-1.141950011253357,
-0.6963880062103271,
-5.082466125488281,
-0.6277559995651245,
-0.4027259945869446,
-4.31073522567749,
-1.193979024887085,
0.516759991645813,
-3.15310001373291,
-0.8782860040664673,
0.9158220291137695,
-2.7110090255737305,
0.1326950043439865,
0.186... | [
-1279810.875
] | [
-1.9087568521499634,
11.771099090576172,
-69.70516204833984,
-227.99734497070312,
-326.17437744140625,
108.03987121582031,
-147.89096069335938,
-209.00921630859375,
62.82016372680664,
59.62857437133789,
-54.75783920288086,
60.61922073364258,
80.95923614501953,
114.14617919921875,
-0.2375... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
2.2791969776153564,
4.2902750968933105,
-0.608601987361908,
3.1836259365081787,
4.586511135101318,
-0.06684999912977219,
1.4718660116195679,
3.430988073348999,
0.16222800314426422,
1.922652006149292,
2.1937050819396973,
0.45110100507736206,
3.235363006591797,
1.7643300294876099,
0.251879... | [
-1280195
] | [
2.987278938293457,
4.089056968688965,
-2.6689155101776123,
-1.1273220777511597,
-0.7662846446037292,
-1.033169150352478,
-2.9979193210601807,
-4.183903694152832,
3.845458745956421,
-0.8216731548309326,
-9.743824005126953,
7.116802215576172,
-0.30266302824020386,
6.999270915985107,
-2.664... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
-7.635225772857666,
-0.7295929789543152,
-0.04181699827313423,
-6.153581142425537,
-0.5234220027923584,
-0.07542700320482254,
-5.48947286605835,
-0.3865309953689575,
-1.2922300100326538,
-4.123601913452148,
-0.17295999825000763,
-1.331146001815796,
-3.4200899600982666,
-0.09653899818658829... | [
-1280217.875
] | [
-0.6282586455345154,
1.336381196975708,
-0.11859989166259766,
2.5003628730773926,
-0.2683738172054291,
0.410970002412796,
2.134268045425415,
0.30798855423927307,
1.9029700756072998,
-0.19018197059631348,
0.8657845258712769,
-3.617769241333008,
14.585384368896484,
-0.4240104854106903,
-0.... |
[H+:25].[H:26][C:13]\1=[C-:14][C:15](=[C:16]([C-:17](/[C:12]1=[N:11]\[C:10]([H:38])([H:39])[C:9]\2=[C:8](/[C:7](=[C:41](/[C:43]([H:44])([H:45])[H:46])\[O-:42])/[C:6](=[C:5](/[C:4]2=[O+:3]\[C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[H:40])[O:18][C:19]([H:20])([H:21])[H:22])[H:23])[H:24].[H:36][C:32]1=[C:33]([S:34][C:30](=... | [
-0.7153739929199219,
-3.9320919513702393,
1.2283649444580078,
-1.4204750061035156,
-4.261991024017334,
1.8055800199508667,
-0.41516000032424927,
-2.447909116744995,
1.175097942352295,
-1.5482800006866455,
-1.7503459453582764,
0.8549849987030029,
-2.8170549869537354,
-2.332374095916748,
0... | [
-1279780
] | [
15.809774398803711,
103.3589859008789,
-159.96693420410156,
-89.88927459716797,
-24.84823989868164,
97.07563781738281,
-64.7039566040039,
-45.838993072509766,
10.043012619018555,
-60.87831115722656,
8.696423530578613,
-48.067832946777344,
54.60512924194336,
141.7972412109375,
67.20310974... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
3.190717935562134,
2.3900339603424072,
-2.262274980545044,
3.8055810928344727,
2.4222569465637207,
-1.3580399751663208,
1.955814003944397,
1.7558079957962036,
-2.025635004043579,
1.942384958267212,
0.4710319936275482,
-1.599763035774231,
3.0853400230407715,
-0.29596900939941406,
-1.38311... | [
-1280193.875
] | [
4.281838417053223,
2.654456853866577,
-1.6573058366775513,
-0.212949737906456,
-0.6463554501533508,
-0.33452603220939636,
-6.084597110748291,
-4.031393051147461,
1.4191834926605225,
-1.806467890739441,
-9.718575477600098,
0.9882027506828308,
2.1767630577087402,
8.543456077575684,
-3.1605... |
[H+:38].[H+:45].[H:47][c:32]1[c:31]([c:30]([c:35]([c:34]([c:33]1[H:46])[O:41][C-:42]([H:43])[H:44])[O:36][C-:37]([H:39])[H:40])/[C:29](=[C:28](\[H:50])/[C:26](=[O:27])[O:25][C:22]([H:23])([H:24])[C:9]2=[C:8]([C:15](=[N+:13]([C:11](=[O:12])[N:10]2[H:21])[H:14])[H:20])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H... | [
1.3956120014190674,
4.083789825439453,
0.5087640285491943,
2.633902072906494,
3.770966053009033,
-0.5465720295906067,
2.3859779834747314,
4.184496879577637,
-1.5852689743041992,
3.4549739360809326,
4.245223045349121,
-0.24283799529075623,
2.7430028915405273,
2.1991660594940186,
-0.790944... | [
-885928.375
] | [
-35.029212951660156,
52.575443267822266,
-214.9669189453125,
-151.30514526367188,
-46.73513412475586,
-65.29646301269531,
4.7533674240112305,
-19.44779396057129,
32.59223556518555,
86.08455657958984,
21.829524993896484,
33.198211669921875,
33.09307861328125,
141.71902465820312,
104.97089... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
-1.6144939661026,
-4.699483871459961,
-0.5305489897727966,
-2.044722080230713,
-3.2772879600524902,
-0.3451629877090454,
-2.296238899230957,
-2.7604780197143555,
0.9214529991149902,
-2.693613052368164,
-1.4433809518814087,
1.0814529657363892,
-2.8342161178588867,
-0.6441829800605774,
-0.... | [
-1280223.625
] | [
-0.5139206051826477,
-0.028475120663642883,
-0.2059284895658493,
-0.7365075349807739,
1.8052643537521362,
-0.975975751876831,
-0.9092045426368713,
2.4194283485412598,
-0.9463290572166443,
-0.34327977895736694,
-1.3758606910705566,
2.79178786277771,
-3.028658151626587,
11.755630493164062,
... |
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-6.573068141937256,
-1.0962979793548584,
-0.7669550180435181,
-5.116944789886475,
-0.6167250275611877,
-0.44575899839401245,
-4.336593151092529,
-1.2589670419692993,
0.4079979956150055,
-3.174659013748169,
-0.9781219959259033,
0.8294939994812012,
-2.7382469177246094,
0.07930999994277954,
... | [
-1279787.125
] | [
182.4362335205078,
12.667484283447266,
-153.28443908691406,
-222.49537658691406,
-305.69287109375,
55.09497833251953,
-143.55441284179688,
-216.31057739257812,
54.32496643066406,
68.31181335449219,
-46.91019821166992,
68.00337982177734,
77.38004302978516,
138.78456115722656,
-9.176740646... |
[H:12][C:6]1=[C:5]([C:4](=[C:3]([C:2](=[C-:7]1)[C:1]([H:48])([H:49])[H:50])[H:47])[C:43]([H:44])([H:45])[H:46])[S:13](=[O:14])(=[O:15])[N:16]([H:42])[C:17]2=[C:18](/[C:19](=[S+:33]\[C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])/[C:20](=[C:21]3[C-:26]2[C:25](=[C:24]([C:23](=[C:22]3[H:30])[H:29])[H:28])[H:27])[O:31][... | [
-5.404439926147461,
-1.1587109565734863,
-1.7337629795074463,
-4.186970233917236,
-0.39926600456237793,
-1.185346007347107,
-4.179794788360596,
-0.07470300048589706,
0.15897099673748016,
-3.2642500400543213,
0.49924400448799133,
0.7990970015525818,
-2.255378007888794,
0.8177139759063721,
... | [
-1279778.75
] | [
-32.483001708984375,
-22.58669090270996,
-73.10264587402344,
-566.256591796875,
-266.31085205078125,
352.0003662109375,
-194.8628387451172,
-134.85470581054688,
52.997806549072266,
33.389713287353516,
31.901634216308594,
95.95664978027344,
84.06328582763672,
89.98047637939453,
378.569244... |
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-3.339466094970703,
-2.106848955154419,
-2.45257306098938,
-2.7297580242156982,
-0.9038289785385132,
-1.8053909540176392,
-3.5315520763397217,
0.035523999482393265,
-1.1778780221939087,
-3.0136969089508057,
1.143515944480896,
-0.5114870071411133,
-1.6364400386810303,
1.3024450540542603,
... | [
-1280254.875
] | [
0.39214035868644714,
1.5476956367492676,
0.24559539556503296,
0.45187607407569885,
2.521944999694824,
1.22610342502594,
4.540918827056885,
3.002840280532837,
1.0493437051773071,
-4.035288333892822,
1.3492164611816406,
-1.1031585931777954,
7.649320125579834,
10.67445182800293,
4.032520771... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
1.7053329944610596,
3.470870018005371,
0.007544000167399645,
2.7684249877929688,
3.377756118774414,
-0.21086999773979187,
1.09157395362854,
2.381150960922241,
-0.6384570002555847,
-0.23571500182151794,
2.189471960067749,
-0.47260600328445435,
-1.095790982246399,
3.074747085571289,
0.1695... | [
-1280191
] | [
3.5354626178741455,
5.391625881195068,
2.304166555404663,
-1.3016473054885864,
0.8813555836677551,
1.192345380783081,
-6.695666313171387,
-6.738063812255859,
-3.262268304824829,
-9.761336326599121,
-1.4251861572265625,
-4.5973711013793945,
8.889878273010254,
2.0235111713409424,
0.2273290... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-0.1397559940814972,
-4.27357292175293,
0.23850399255752563,
0.9667260050773621,
-4.703411102294922,
0.11310800164937973,
0.026342999190092087,
-2.993100881576538,
-0.6278049945831299,
-1.150007963180542,
-2.304332971572876,
-0.6336960196495056,
-2.464617967605591,
-2.821113109588623,
-0... | [
-1279861.125
] | [
31.227296829223633,
10.787948608398438,
-60.86066436767578,
-62.39494323730469,
17.51561164855957,
23.837432861328125,
-44.24100112915039,
-32.499271392822266,
48.58353805541992,
-65.1567153930664,
4.145280361175537,
-36.07288360595703,
21.03168487548828,
39.48247146606445,
41.4540977478... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-0.72114098072052,
-3.8672609329223633,
0.46962401270866394,
-0.7106410264968872,
-3.8902370929718018,
-0.707656979560852,
-0.662060022354126,
-2.454277992248535,
0.8439620137214661,
-1.8348380327224731,
-1.8121989965438843,
0.5230259895324707,
-3.0469589233398438,
-2.4514009952545166,
-... | [
-1279753.5
] | [
-136.1113739013672,
162.79742431640625,
-170.21180725097656,
-1.6970688104629517,
1.247124433517456,
45.105323791503906,
-62.74755859375,
-28.507354736328125,
-5.034633159637451,
-68.70020294189453,
3.104375123977661,
-37.017059326171875,
44.865478515625,
162.02658081054688,
83.214485168... |
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-5.409615993499756,
-0.8331419825553894,
2.2175180912017822,
-4.364375114440918,
-0.22346900403499603,
1.337844967842102,
-3.8758559226989746,
1.0465199947357178,
1.6096420288085938,
-2.898085117340088,
1.6536329984664917,
0.8294299840927124,
-2.4211199283599854,
0.9338729977607727,
-0.2... | [
-1280254.25
] | [
0.7307301759719849,
0.4589625597000122,
-0.4669620990753174,
2.6969246864318848,
0.9942730069160461,
-2.2894790172576904,
2.789578676223755,
-0.566343367099762,
-3.740675926208496,
-0.7189205884933472,
2.8182780742645264,
2.543149709701538,
8.705901145935059,
2.9403629302978516,
-7.37234... |
[H+:22].[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C-:30]3[C:31](=[C:32]([C:33](=[S+:34]3)[H:35])[H:36])[H:37])[O:18][C-:... | [
-0.49194398522377014,
-4.164484024047852,
-0.6758180260658264,
0.40941300988197327,
-4.848960876464844,
-1.0869029760360718,
-0.14321699738502502,
-2.7508718967437744,
-1.2067710161209106,
0.9019610285758972,
-2.26475191116333,
-0.8307809829711914,
1.8220930099487305,
-2.986053943634033,
... | [
-1279742.375
] | [
-6.397307872772217,
8.225176811218262,
-104.07310485839844,
-52.13924789428711,
32.491275787353516,
35.59413528442383,
-191.9637908935547,
-144.0961456298828,
-20.551584243774414,
110.083740234375,
60.38988494873047,
13.163919448852539,
39.975364685058594,
9.399589538574219,
70.428016662... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
2.8105649948120117,
2.6701788902282715,
-1.9309710264205933,
3.172861099243164,
2.931046962738037,
-0.9320669770240784,
1.8374409675598145,
1.6563470363616943,
-1.8762630224227905,
2.158397912979126,
0.4628300070762634,
-1.310410976409912,
3.436037063598633,
0.11837899684906006,
-0.87953... | [
-1280191.875
] | [
4.495924472808838,
5.416179656982422,
-0.8127380013465881,
-0.38459259271621704,
-0.8211976885795593,
-0.3570685088634491,
-2.4963347911834717,
-11.114252090454102,
0.6194242835044861,
1.345509648323059,
-7.036300182342529,
-1.785157561302185,
0.45334768295288086,
10.14898681640625,
-3.1... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-6.892045021057129,
-0.5972909927368164,
-0.46459999680519104,
-5.399753093719482,
-0.5465009808540344,
-0.5744190216064453,
-4.590298175811768,
-1.2998909950256348,
0.24851199984550476,
-3.1994190216064453,
-1.245466947555542,
0.13468100130558014,
-2.626641035079956,
-0.41272100806236267,... | [
-1280222.375
] | [
-0.12363844364881516,
-0.07743411511182785,
-1.0087257623672485,
1.8522453308105469,
-2.764946937561035,
4.10391092300415,
0.7186170220375061,
3.007453203201294,
-3.156710147857666,
2.294574499130249,
3.4963197708129883,
-6.670969009399414,
-20.03740692138672,
-5.866978645324707,
7.08159... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-6.892752170562744,
-0.563847005367279,
1.057692050933838,
-5.394518852233887,
-0.32339099049568176,
0.48932400345802307,
-4.705151081085205,
0.92569500207901,
0.8008099794387817,
-3.5058419704437256,
1.0220259428024292,
0.34902700781822205,
-2.917570114135742,
-0.08547300100326538,
-0.5... | [
-1279732.375
] | [
21.488420486450195,
52.01999282836914,
-74.37150573730469,
-128.4538116455078,
32.81244659423828,
96.63821411132812,
-101.40476989746094,
-138.84121704101562,
-13.007113456726074,
70.56674194335938,
-29.85624122619629,
-39.88919448852539,
-27.982421875,
114.06504821777344,
104.4712753295... |
[H:28][c:24]1[c:23]([c:22]([c:21]2[c:26]([c:25]1[H:27])[c:17]([c:18]([c:19]([c:20]2[O:31][H:32])[S:33][C:34]([H:39])([H:40])[C:35](=[O:36])[O:37][H:38])[H:41])[N:16]([H:42])[S:13](=[O:14])(=[O:15])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:43]([H:44])([H:45])[H:46])[H:47])[C:1]([H:48])([H:49])[H:50])[C:8]([H:9])([H:10])[H:... | [
-4.946268081665039,
-0.9681119918823242,
-1.289726972579956,
-3.7776939868927,
-0.09638000279664993,
-0.8125920295715332,
-3.0404748916625977,
0.8433589935302734,
-1.668992042541504,
-2.123518943786621,
1.5422550439834595,
-1.1939380168914795,
-1.8785920143127441,
1.3349260091781616,
0.0... | [
-1279758.625
] | [
72.33635711669922,
113.40446472167969,
-134.34530639648438,
-50.497474670410156,
-2.6308186054229736,
38.93232727050781,
-228.0361785888672,
-216.6040496826172,
-0.0869017094373703,
65.3335952758789,
62.86067581176758,
-33.028289794921875,
26.432418823242188,
-7.17660665512085,
240.80398... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.1653579473495483,
-2.999661922454834,
1.0965360403060913,
-0.8055869936943054,
-4.002155780792236,
0.8450250029563904,
-0.6832339763641357,
-2.035801887512207,
0.1887509971857071,
0.6564099788665771,
-1.8713630437850952,
0.06625399738550186,
1.6085779666900635,
-2.598798990249634,
0.7... | [
-1280199
] | [
-3.193308115005493,
-5.246640205383301,
3.996385335922241,
0.36679697036743164,
1.0319381952285767,
0.2685030996799469,
8.1121187210083,
5.575857639312744,
-5.432779788970947,
5.491148471832275,
-0.1058262288570404,
-1.5428954362869263,
-9.180909156799316,
-3.1193995475769043,
3.26004028... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
1.699342966079712,
4.045100212097168,
-0.25291600823402405,
2.736506938934326,
4.375690937042236,
-0.3673659861087799,
1.4535139799118042,
2.852752923965454,
-0.957381010055542,
2.111598014831543,
1.7215059995651245,
-0.5848860144615173,
3.086435079574585,
1.669721007347107,
0.4080300033... | [
-1280193.5
] | [
0.7369747161865234,
6.036435127258301,
3.379784345626831,
-0.8900914788246155,
-0.6285788416862488,
0.3003079891204834,
2.9855356216430664,
-10.51984691619873,
-3.5060043334960938,
1.4135875701904297,
-5.8791680335998535,
-4.28011417388916,
-2.2736682891845703,
7.034576416015625,
0.90507... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-7.2559590339660645,
-0.2363000065088272,
-0.2765679955482483,
-5.771984100341797,
-0.43281200528144836,
-0.2718920111656189,
-5.01070499420166,
-0.15743499994277954,
0.8440679907798767,
-3.6273860931396484,
-0.3471260070800781,
0.8363639712333679,
-3.01088809967041,
-0.8214349746704102,
... | [
-1280222.375
] | [
-0.16338123381137848,
-0.1702910214662552,
-0.7304313778877258,
1.9867565631866455,
1.4693663120269775,
4.551639080047607,
0.6570314168930054,
-1.4901241064071655,
-4.381529331207275,
2.218844175338745,
-2.526327610015869,
-6.1466145515441895,
-19.980587005615234,
5.3763275146484375,
5.7... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.281330943107605,
-4.289542198181152,
0.08517400175333023,
-0.36021900177001953,
-4.858579158782959,
0.20179499685764313,
-0.9718530178070068,
-2.9805800914764404,
0.49905699491500854,
-1.9384069442749023,
-2.0278570652008057,
0.45072299242019653,
-3.246553897857666,
-2.2616689205169678,... | [
-1280198.875
] | [
-1.3759437799453735,
-5.335984706878662,
-1.4639861583709717,
-1.9799060821533203,
-0.10524635761976242,
-0.5243155360221863,
-0.11946079879999161,
7.383274078369141,
2.1950128078460693,
-3.4748921394348145,
6.27276086807251,
0.22782942652702332,
4.553939342498779,
-8.644216537475586,
-0... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.4762550592422485,
-3.6845250129699707,
0.9743040204048157,
-2.232707977294922,
-4.044364929199219,
1.6789989471435547,
-1.2422009706497192,
-2.305072069168091,
1.123136043548584,
-2.2431271076202393,
-1.435670018196106,
0.8277080059051514,
-3.544187068939209,
-1.81113600730896,
0.5025... | [
-1280200.5
] | [
-0.7327437400817871,
-6.925567150115967,
-0.6731692552566528,
0.48720288276672363,
0.6026283502578735,
-0.9979134798049927,
-2.171281099319458,
9.85072135925293,
1.724043846130371,
-2.361013650894165,
7.404170513153076,
1.2339131832122803,
3.6059300899505615,
-5.734424114227295,
0.835751... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.5538170337677002,
-3.617997884750366,
-0.5328490138053894,
-2.6055409908294678,
-3.515573024749756,
-0.7978019714355469,
-0.9378039836883545,
-2.431830883026123,
-0.9738739728927612,
0.37108901143074036,
-2.2327189445495605,
-0.6954709887504578,
1.2176189422607422,
-3.1782009601593018,
... | [
-1280192.125
] | [
-3.6538443565368652,
-5.69160795211792,
1.2434152364730835,
1.3493422269821167,
-1.0990450382232666,
1.049330711364746,
7.049284934997559,
7.4363179206848145,
-1.7920317649841309,
9.156075477600098,
3.281771659851074,
-3.0577807426452637,
-8.467193603515625,
-2.3654935359954834,
-0.28431... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
1.3750360012054443,
4.0724778175354,
0.39028599858283997,
2.177422046661377,
2.7536098957061768,
0.4623050093650818,
2.703303098678589,
2.1758289337158203,
-0.6587910056114197,
3.162018060684204,
0.7964339852333069,
-0.5131710171699524,
3.1794650554656982,
0.07716300338506699,
0.61520802... | [
-1279766.375
] | [
30.49936866760254,
-34.241397857666016,
-86.89189147949219,
-38.548553466796875,
8.949284553527832,
42.17167282104492,
12.324264526367188,
-101.15059661865234,
173.28826904296875,
33.098915100097656,
-10.04753589630127,
-34.03790283203125,
-64.1973648071289,
125.92122650146484,
139.43719... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-3.240048885345459,
-3.008186101913452,
-1.6757899522781372,
-3.776271104812622,
-2.9784629344940186,
-0.7225670218467712,
-2.088752031326294,
-2.1968588829040527,
-1.6426459550857544,
-2.2363409996032715,
-0.865073025226593,
-1.3982830047607422,
-3.460597038269043,
-0.228425994515419,
-... | [
-1280189.75
] | [
-4.035114288330078,
-3.1968798637390137,
-0.3604670763015747,
0.4359777867794037,
0.37403997778892517,
-0.9641460180282593,
4.613033771514893,
9.344532012939453,
-0.18451020121574402,
3.598768711090088,
4.896947383880615,
-1.1463699340820312,
-1.1074252128601074,
-6.644647598266602,
-2.5... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.7245759963989258,
-4.016395092010498,
-0.7873960137367249,
-2.5602409839630127,
-4.339594841003418,
-1.4162859916687012,
-1.3743319511413574,
-2.674323081970215,
-1.0390679836273193,
-2.274523973464966,
-1.7036210298538208,
-0.7400550246238708,
-3.5933260917663574,
-1.9500880241394043,
... | [
-1280196.625
] | [
-1.5505677461624146,
-4.829709053039551,
0.4105786681175232,
0.8850303888320923,
0.5453780889511108,
1.0918043851852417,
0.9512561559677124,
6.114264011383057,
0.17470583319664001,
-7.125546455383301,
8.752667427062988,
-3.2092883586883545,
5.159514427185059,
-9.156357765197754,
-1.23835... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
1.352797031402588,
3.404460906982422,
-2.288841962814331,
0.3667890131473541,
2.8421308994293213,
-1.5113890171051025,
-0.8944270014762878,
2.7166450023651123,
-2.0687499046325684,
-2.011953115463257,
2.080096960067749,
-1.2819819450378418,
-1.7854419946670532,
1.6396520137786865,
-0.082... | [
-1279698
] | [
-36.639610290527344,
-15.599870681762695,
-211.80035400390625,
-185.8955841064453,
-60.151832580566406,
82.12130737304688,
-28.02095603942871,
-62.161537170410156,
113.40602111816406,
116.0356674194336,
44.05329513549805,
-47.22085189819336,
4.1003594398498535,
2.1404542922973633,
130.10... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-6.8394598960876465,
-0.9559680223464966,
0.24534200131893158,
-5.343260765075684,
-0.9728950262069702,
0.20124700665473938,
-4.586761951446533,
-0.20996800065040588,
1.0649629831314087,
-3.19166898727417,
-0.23685599863529205,
1.015367031097412,
-2.5582799911499023,
-1.047474980354309,
... | [
-1280224
] | [
-0.16938623785972595,
-0.5131391286849976,
-0.6052988171577454,
1.7598319053649902,
3.188328981399536,
2.895106077194214,
1.5867033004760742,
-2.8478596210479736,
-3.226252555847168,
2.0213232040405273,
-5.944601535797119,
-4.871278285980225,
-20.703920364379883,
3.6347668170928955,
6.65... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
-2.662134885787964,
-0.1968650072813034,
4.162391185760498,
-2.439858913421631,
-0.35856500267982483,
2.590114116668701,
-1.2662509679794312,
-0.7591580152511597,
1.9997090101242065,
-1.2586380243301392,
-1.0344489812850952,
0.629725992679596,
-2.3535029888153076,
-0.8291329741477966,
-0... | [
-1279778.875
] | [
57.275146484375,
-77.76325988769531,
-210.89901733398438,
-105.48289489746094,
32.82188415527344,
56.45341110229492,
-14.820963859558105,
-38.042938232421875,
12.121729850769043,
27.663528442382812,
-19.856992721557617,
-69.64220428466797,
-51.905738830566406,
43.79170227050781,
193.6956... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.5825940370559692,
-3.0072710514068604,
-1.4476150274276733,
-2.5665030479431152,
-2.951770067214966,
-1.5660109519958496,
-1.0813360214233398,
-2.1236720085144043,
-0.4654400050640106,
0.1365170031785965,
-2.0656139850616455,
-0.21995699405670166,
1.137395977973938,
-2.8153231143951416,... | [
-1279674.875
] | [
50.397789001464844,
103.283203125,
-42.98008728027344,
-103.87813568115234,
7.007996082305908,
21.23668098449707,
-163.8273468017578,
-47.59589767456055,
-34.00745391845703,
86.38086700439453,
-23.440738677978516,
-33.62202072143555,
37.587303161621094,
248.09890747070312,
267.7898254394... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-2.09458589553833,
-4.325634002685547,
0.7744600176811218,
-1.471371054649353,
-5.204611778259277,
0.9291669726371765,
-1.3399989604949951,
-3.2380189895629883,
1.2579679489135742,
-1.8098289966583252,
-1.9887210130691528,
1.0791879892349243,
-3.125946044921875,
-1.6807880401611328,
0.73... | [
-1280196.625
] | [
-2.73687744140625,
-4.5989789962768555,
-2.0132431983947754,
-1.9716527462005615,
0.6734822988510132,
-0.5708032846450806,
2.3454604148864746,
5.988920211791992,
2.771301746368408,
-0.3351604640483856,
11.646821975708008,
4.466689109802246,
0.6134655475616455,
-7.46974515914917,
-0.64800... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-7.4374589920043945,
-0.6646770238876343,
0.5100769996643066,
-5.9480671882629395,
-0.7425850033760071,
0.380854994058609,
-5.247392177581787,
0.1287669986486435,
-0.42556700110435486,
-3.8584399223327637,
0.041074998676776886,
-0.5438219904899597,
-3.17568302154541,
-0.9449449777603149,
... | [
-1280224.5
] | [
-0.14866282045841217,
-0.7766570448875427,
0.23579102754592896,
1.7531118392944336,
3.754133939743042,
-2.9738991260528564,
1.1982614994049072,
-3.3963658809661865,
2.762929916381836,
2.3450653553009033,
-5.551774501800537,
4.192254543304443,
-20.646434783935547,
7.174754619598389,
-1.80... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.3721270561218262,
-4.299285888671875,
0.31233400106430054,
-2.08182692527771,
-4.7163920402526855,
0.8339189887046814,
-0.9275109767913818,
-2.8998939990997314,
0.5937349796295166,
-1.9644060134887695,
-2.0419960021972656,
0.4845829904079437,
-3.295851945877075,
-2.3936479091644287,
-... | [
-1279722.875
] | [
33.04243850708008,
115.25910949707031,
-139.28269958496094,
-83.26820373535156,
-36.98781204223633,
87.87137603759766,
-46.41661071777344,
-51.76982116699219,
5.318976402282715,
-66.88529205322266,
9.126798629760742,
-46.348121643066406,
57.88637161254883,
194.295166015625,
87.1844940185... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-0.9738289713859558,
-4.008306980133057,
-0.9474160075187683,
-0.15827499330043793,
-4.742321014404297,
-1.4412829875946045,
-0.4981989860534668,
-2.598165988922119,
-1.3875060081481934,
0.6027250289916992,
-2.2534210681915283,
-0.9898470044136047,
1.4648699760437012,
-3.1015288829803467,
... | [
-1279780.875
] | [
-9.962996482849121,
14.259623527526855,
-114.19371795654297,
-46.73906326293945,
34.671958923339844,
39.59397888183594,
-191.10986328125,
-128.3026885986328,
-19.52522087097168,
112.8731460571289,
33.70536422729492,
17.9432430267334,
24.835176467895508,
22.960927963256836,
54.74965667724... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-1.7337089776992798,
-4.049771785736084,
0.32883700728416443,
-2.7765910625457764,
-4.126698017120361,
0.6310979723930359,
-1.239132046699524,
-2.901810884475708,
0.9740710258483887,
0.03401799872517586,
-2.503730058670044,
0.7329199910163879,
0.9480590224266052,
-3.217418909072876,
-0.0... | [
-1280198.625
] | [
-3.016551971435547,
-5.8921799659729,
-3.2063307762145996,
1.3511078357696533,
-0.8777079582214355,
-1.0368428230285645,
7.398208141326904,
6.056563377380371,
4.208700656890869,
6.861841201782227,
2.386078357696533,
2.1310791969299316,
-8.98386001586914,
-5.217257022857666,
-0.9093077182... |
[H+:24].[H:47][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[C:10]([H:38])([H:39])[N:11]([C:12]2=[C:13]([C:14](=[C-:15][C:16](=[C:17]2[O:18][C:19]([H:20])([H:21])[H:22])[H:23])[H:25])[H:26])[S:27](=[O:28])(=[O:29])[C-:30]3[C:31](=[C:32]([C:33](=[S+:34]3)[H:35])[H:36])[H:37])[O:3... | [
-0.9366369843482971,
-1.8861080408096313,
2.270366907119751,
-1.9162269830703735,
-1.777135968208313,
2.197132110595703,
-0.4082930088043213,
-1.3365830183029175,
0.8945990204811096,
0.8159070014953613,
-1.4442130327224731,
0.6171720027923584,
1.7696640491485596,
-2.089482069015503,
1.34... | [
-1279754.375
] | [
59.012027740478516,
62.721702575683594,
-104.48792266845703,
-103.79269409179688,
30.567106246948242,
-12.019350051879883,
-129.91616821289062,
-37.71067428588867,
78.02427673339844,
49.042457580566406,
6.610697269439697,
-72.85418701171875,
-167.840576171875,
-38.9047966003418,
172.0879... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-6.581291198730469,
-1.315688967704773,
-1.0440269708633423,
-5.185431003570557,
-1.1775050163269043,
-0.520658016204834,
-4.725457191467285,
0.011508000083267689,
0.003932999912649393,
-3.4231948852539062,
0.12663200497627258,
0.4943679869174957,
-2.5759379863739014,
-0.9813330173492432,
... | [
-1280225.75
] | [
-0.1141127422451973,
-0.869509220123291,
0.2933448553085327,
0.8457358479499817,
4.696537971496582,
1.102584719657898,
1.912731647491455,
-4.207462787628174,
-0.6074783205986023,
3.3704912662506104,
-6.853323459625244,
-0.21740487217903137,
-19.68609046936035,
4.400137424468994,
-4.89276... |
[H:30][c:27]1[c:26]([c:25]([c:24]([c:23]2[c:28]1[O:29][C:21](=[C:22]2[C:38]([H:39])([H:40])[H:41])[C:19](=[O:20])[O:18][C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]3[C:42]([C:45]([N:8]([C:9]([C:11]3([H:48])[H:49])([H:10])[H:50])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:51])([H:52])[H:53])([H:46])[H:47])([H:43])[H:44]... | [
-1.473554015159607,
-2.5870609283447266,
0.517130970954895,
-0.3555540144443512,
-3.699575901031494,
0.16429699957370758,
-0.41126400232315063,
-4.383096218109131,
0.8986719846725464,
-0.6148210167884827,
-4.150550842285156,
-0.8534420132637024,
0.856827974319458,
-3.3866710662841797,
0.... | [
-885814.25
] | [
35.754852294921875,
-11.294439315795898,
-185.7495574951172,
-221.6525115966797,
-21.44440460205078,
-53.90730285644531,
-13.454744338989258,
-65.99662780761719,
55.097434997558594,
-10.52417278289795,
6.061281681060791,
32.76059341430664,
176.10214233398438,
-16.190153121948242,
171.281... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
-6.375137805938721,
-1.5311650037765503,
0.7596129775047302,
-4.874942779541016,
-1.2695510387420654,
0.20841099321842194,
-4.47150182723999,
0.08957800269126892,
-0.21129600703716278,
-3.269469976425171,
0.20577800273895264,
-0.6437410116195679,
-2.3858931064605713,
-0.9938250184059143,
... | [
-1279714
] | [
-27.882108688354492,
39.14861297607422,
-64.77378845214844,
-112.04108428955078,
27.355798721313477,
48.2439079284668,
-62.268821716308594,
-193.9207305908203,
62.17062759399414,
88.62969970703125,
-64.50062561035156,
-14.202540397644043,
-76.53697204589844,
55.92047882080078,
64.9118499... |
[H+:38].[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])/[N:11]=[C:10](\[H:39])/[C:9]2=[C:8](/[C:7](=[C:41](\[C:43]([H:44])([H:45])[H:46])/[O-:42])/[C-:6]([C:5](=[C:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[H:40])[O:18][C:19]([H:20])([H:21])[H:22])[H:23])[H:24].[H:36][C:32]1=[C:31]([C:30](=[S:27](=[O:28]... | [
-0.5301889777183533,
-2.911655902862549,
-2.206178903579712,
-1.482347011566162,
-3.1906280517578125,
-2.2592949867248535,
-0.09376399964094162,
-2.419321060180664,
-1.0104089975357056,
1.0482289791107178,
-2.0763399600982666,
-0.757735013961792,
2.0627849102020264,
-2.1956310272216797,
... | [
-1279650.375
] | [
67.89813995361328,
68.4845199584961,
-86.60448455810547,
-93.9161148071289,
-31.020355224609375,
25.798534393310547,
-198.1370086669922,
-73.95521545410156,
-7.943962097167969,
108.63421630859375,
14.832408905029297,
-41.56774139404297,
61.84690856933594,
176.237060546875,
383.7155151367... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-0.030194999650120735,
-4.182498931884766,
0.6578490138053894,
0.1705089956521988,
-4.896240234375,
-0.1367889940738678,
-0.33175501227378845,
-4.7413010597229,
1.5390369892120361,
-0.8735039830207825,
-3.560230016708374,
0.3616510033607483,
1.2204220294952393,
-3.36549711227417,
0.96769... | [
-578797.125
] | [
4.8966193199157715,
1.5246349573135376,
4.328479290008545,
-1.08391273021698,
-2.1599671840667725,
-3.0595202445983887,
-2.7081046104431152,
-1.1958270072937012,
0.8693301677703857,
-3.705871105194092,
0.8632065653800964,
-1.7651207447052002,
-0.27566900849342346,
-2.6325759887695312,
-5... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
4.921219825744629,
1.3577229976654053,
-2.442620038986206,
4.185050964355469,
0.5558779835700989,
-1.577401041984558,
4.7438530921936035,
0.13216400146484375,
-0.43598899245262146,
3.8649370670318604,
-0.7224720120429993,
0.4472399950027466,
2.503326892852783,
-1.0789090394973755,
0.0267... | [
-1279651.5
] | [
-74.69244384765625,
-18.64286231994629,
-214.19972229003906,
-154.36065673828125,
-44.99968719482422,
55.92454528808594,
-120.51797485351562,
-87.67681884765625,
55.88584518432617,
-3.2820584774017334,
-6.6096062660217285,
-39.08903884887695,
104.39347839355469,
-37.78173065185547,
206.1... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-0.12288500368595123,
-1.7305049896240234,
1.0836989879608154,
-0.7370420098304749,
-0.6662700176239014,
0.9428510069847107,
-2.0013530254364014,
-0.5500879883766174,
0.6056180000305176,
-2.6615359783172607,
0.7408980131149292,
0.4855619966983795,
-4.071282863616943,
0.6656259894371033,
... | [
-578793.0625
] | [
0.09970027208328247,
-6.620058059692383,
-0.5739777088165283,
10.243925094604492,
6.6484479904174805,
2.8898494243621826,
-1.3263100385665894,
-4.020030498504639,
-1.5650157928466797,
-0.6796592473983765,
16.459365844726562,
1.5785696506500244,
-1.297953486442566,
-1.7001341581344604,
-0... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
-0.6009960174560547,
-0.2497750073671341,
-3.293154001235962,
-0.23470599949359894,
0.7995269894599915,
-3.3039660453796387,
-0.24514000117778778,
-0.8361110091209412,
-2.1960389614105225,
0.8982189893722534,
-0.9439210295677185,
-1.6749320030212402,
1.9894020557403564,
-0.5603619813919067... | [
-1279744.25
] | [
-52.407352447509766,
103.0877685546875,
-80.83975982666016,
-11.706947326660156,
-3.198594570159912,
-0.41920551657676697,
-130.51632690429688,
-61.280887603759766,
52.833988189697266,
18.64734649658203,
8.708144187927246,
-59.10371780395508,
89.91248321533203,
-75.53558349609375,
256.63... |
[H+:24].[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C@@:5]([H:28])([C:17]2=[C:18]([C:19](=[C:20]([C-:21]=[C:22]2[H:23])[H:25])[H:26])[H:27])[N+:3](=[C:2]=[O:1])[H:4])[H:12])[H:13].[H:44][C-:29]([H:45])[N+:30]1([C:31]([C:33]([C:36]([C:39]1([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43] | [
-1.2799530029296875,
-2.242276906967163,
-1.4811899662017822,
-0.6824390292167664,
-1.5151859521865845,
-0.7227939963340759,
0.6116179823875427,
-1.1832079887390137,
-0.5971400141716003,
1.1336530447006226,
-1.7751339673995972,
-1.2419350147247314,
1.0956480503082275,
-0.526731014251709,
... | [
-578376.0625
] | [
38.71982192993164,
-13.789260864257812,
-29.709440231323242,
-99.38656616210938,
21.888126373291016,
45.7321891784668,
-218.8849334716797,
-319.2749938964844,
-332.473876953125,
11.202756881713867,
4.990429401397705,
3.5102484226226807,
119.85525512695312,
333.4128112792969,
397.64419555... |
[H:25][c:14]1[c:15]([c:16]([c:17]([c:12]([c:13]1[H:26])[N:11]([C:10]([H:38])([H:39])[c:9]2[c:8]([c:7]([c:6]([c:5]([c:4]2[O:3][C:1]([H:2])([H:49])[H:50])[H:48])[H:47])[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[S:27](=[O:28])(=[O:29])[C:30]3=[C:31]([C:32](=[C:33]([S:34]3)[H:35])[H:36])[H:37])[O:18][C:19]([H:20])... | [
3.011910915374756,
3.2114789485931396,
2.1559269428253174,
2.8075850009918213,
4.245944023132324,
2.0983850955963135,
1.9465850591659546,
2.5729289054870605,
1.7692070007324219,
1.925624966621399,
1.1080609560012817,
1.6051390171051025,
3.0645558834075928,
0.22208699584007263,
1.63603496... | [
-1279744.25
] | [
80.2538833618164,
53.531883239746094,
-140.20901489257812,
-14.827808380126953,
31.595138549804688,
6.807909965515137,
-123.26182556152344,
-142.30252075195312,
-36.79883575439453,
-28.644668579101562,
11.990052223205566,
-29.805580139160156,
44.448177337646484,
229.81570434570312,
74.31... |
[H+:27].[H:47][c:3]1[c:2]([c:7]([c:6]([c:5]([c:4]1[C:43]([H:44])([H:45])[H:46])[S:13](=[O:14])(=[O:15])[N:16]([H:42])[C:17]2=[C:18](/[C:19](=[S+:33]\[C:34]([H:39])([H:40])[C-:35]([O-:36])[O:37][H:38])/[C:20](=[C:21]3[C:26]2=[C:25]=[C:24]([C:23](=[C:22]3[H:30])[H:29])[H:28])[O:31][H:32])[H:41])[H:12])[C:8]([H:9])([H:10]... | [
5.496409893035889,
0.5817750096321106,
-2.083544969558716,
4.499952793121338,
0.00005900000178371556,
-1.332774043083191,
4.012889862060547,
-1.1704349517822266,
-1.6219840049743652,
2.884398937225342,
-1.8676769733428955,
-0.8785330057144165,
2.342932939529419,
-1.261922001838684,
0.044... | [
-1279840.375
] | [
6.433508396148682,
-101.97887420654297,
-109.93798065185547,
-122.55741882324219,
-20.215343475341797,
105.60621643066406,
-57.385189056396484,
-150.9111328125,
-18.12939453125,
64.99820709228516,
-78.518310546875,
-130.11184692382812,
-94.84262084960938,
147.51954650878906,
200.31094360... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[C:31]([H:43])([H:44])[N+:14]2=[C:15]([C@@:16]([c:8]3[c:9]2[c:10]([c:11]([c:6]([c:7]3[H:45])[O:5][C:1]([H:2])([H:3])[H:4])[H:12])[H:13])([H:25])[C:17]([H:18])([H:19])[C:20]([H:21])([H:22])[N:23]([H:24])[H:26])[C:27]([H:28])([H:29])[H:30])[H:38])[H:39] | [
-3.007596969604492,
-4.3185200691223145,
-0.2232069969177246,
-3.006747007369995,
-4.287755012512207,
-1.3163139820098877,
-2.0963211059570312,
-4.805976867675781,
0.13366399705410004,
-3.87453293800354,
-4.879065990447998,
0.1205039992928505,
-3.15093994140625,
-3.026323080062866,
0.329... | [
-578780.375
] | [
0.4354311227798462,
-5.969909191131592,
-2.490314245223999,
0.27489230036735535,
0.36020973324775696,
0.806869387626648,
-0.39871808886528015,
0.7122384905815125,
-0.2706897258758545,
2.127424716949463,
0.18809138238430023,
-1.2659292221069336,
-3.1446681022644043,
4.69327449798584,
3.93... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-0.5447989702224731,
-2.4914751052856445,
0.9201110005378723,
-0.8817660212516785,
-1.6507749557495117,
0.07425600290298462,
-2.099726915359497,
-1.1854610443115234,
-0.06775099784135818,
-2.4931740760803223,
-0.2009740024805069,
-1.0671299695968628,
-3.5547070503234863,
0.7195690274238586... | [
-578793.0625
] | [
-2.726602077484131,
-2.1110970973968506,
5.132979393005371,
11.040857315063477,
-0.0709192156791687,
-4.409834861755371,
-0.1755702942609787,
-1.6561437845230103,
2.736931800842285,
-4.190645217895508,
6.030346870422363,
-10.669256210327148,
1.0781199932098389,
1.1540042161941528,
1.3513... |
[H+:44].[H:35][C-:34]1[C-:29]([C-:30]([C+:31]([C-:32]([C+:33]1[H:36])[H:37])[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C+:23]([H:45])[C+:2]([N:3]2[C:4]([C+:5]3[C-:6]([C+:7]([C-:8]([C+:9]([C-:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22]... | [
0.07037899643182755,
1.9783819913864136,
0.9906889796257019,
-0.390857994556427,
1.2648049592971802,
0.05476199835538864,
-1.5204130411148071,
0.7300159931182861,
0.21073299646377563,
-2.2390940189361572,
-0.22396500408649445,
-0.8172699809074402,
-3.729357957839966,
-0.6306020021438599,
... | [
-578287
] | [
7.483547210693359,
-17.535886764526367,
-19.842269897460938,
-27.55878448486328,
69.2518081665039,
96.42031860351562,
-201.44171142578125,
-103.26920318603516,
1.3627135753631592,
-88.95500183105469,
211.01292419433594,
-73.84870147705078,
44.120826721191406,
54.41773223876953,
174.11520... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
0.9348459839820862,
5.513998031616211,
0.44380199909210205,
1.6718660593032837,
6.279627799987793,
0.6653969883918762,
0.4141809940338135,
5.79679012298584,
-0.46764901280403137,
0.21602700650691986,
5.487574100494385,
1.2589880228042603,
1.6166399717330933,
4.161800861358643,
0.27908998... | [
-578794.875
] | [
4.070376873016357,
-3.520740509033203,
-0.15263177454471588,
0.23664838075637817,
3.0355334281921387,
0.5824527740478516,
-1.7843037843704224,
1.6864675283432007,
-1.9331693649291992,
-2.2201356887817383,
0.9719629287719727,
1.96173095703125,
-6.634787082672119,
-0.19999346137046814,
-0.... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
1.6365560293197632,
1.8380299806594849,
1.3547149896621704,
0.9891849756240845,
1.188601016998291,
0.5406609773635864,
-0.3254939913749695,
1.1261240243911743,
0.48775601387023926,
-0.835722029209137,
1.6551270484924316,
1.1858370304107666,
-1.129546046257019,
0.32293400168418884,
-0.432... | [
-578795.3125
] | [
0.1787067949771881,
5.826065540313721,
8.144649505615234,
12.945396423339844,
-6.121789455413818,
-8.718735694885254,
-10.74319839477539,
6.406999588012695,
6.25348424911499,
3.4346415996551514,
0.30171912908554077,
-0.854684054851532,
-1.7828415632247925,
-5.1011152267456055,
-4.4429798... |
[H+:13].[H+:42].[H:50][c:6]1[c:5]([c:4]([c:9]([c:8]2[c:7]1[C@@:18]([O:17][C:15]2=[O:16])([H:49])/[N+:19](=[C:27](\[H:28])/[C:29](=[O:30])[N:31]([H:32])[C:33]([H:34])([H:35])[C@:36]3([C:37]([C:39]([C-:41]([O:44]3)[H:43])([H:40])[H:45])([H:38])[H:46])[H:47])/[C:20](=[O:21])[C:22]([H:23])([H:48])[C-:24]([H:25])[H:26])[O:1... | [
-3.9751169681549072,
-1.9402199983596802,
-1.5673010349273682,
-4.100918769836426,
-0.8805429935455322,
-1.5807559490203857,
-2.8329288959503174,
-2.225533962249756,
-0.8033949732780457,
-1.6918599605560303,
-1.8448909521102905,
-1.000141978263855,
-1.3949949741363525,
-1.0437439680099487,... | [
-885986.625
] | [
235.53782653808594,
136.5164794921875,
-139.65281677246094,
-18.577510833740234,
19.048789978027344,
8.011357307434082,
-213.80140686035156,
-87.9513931274414,
50.1347770690918,
25.7857723236084,
34.42958068847656,
-77.6673583984375,
17.387866973876953,
84.36152648925781,
-10.23482894897... |
[H+:40].[H:47][c:3]1[c:2]([c:7]([c:6]([c:5]([c:4]1[C:43]([H:44])([H:45])[H:46])[S:13](=[O:14])(=[O:15])[N:16]([H:42])[C:17]2=[C:18](/[C:19](=[S+:33]\[C:34](=[C:35](/[O-:36])\[O:37][H:38])\[H:39])/[C:20](=[C:21]3[C-:26]2[C:25](=[C:24]([C:23](=[C:22]3[H:30])[H:29])[H:28])[H:27])[O:31][H:32])[H:41])[H:12])[C:8]([H:9])([H:... | [
-3.3035740852355957,
-2.449601888656616,
-2.2094669342041016,
-2.6474781036376953,
-1.1799919605255127,
-1.7535200119018555,
-3.4835898876190186,
-0.14198100566864014,
-1.2015960216522217,
-3.1191821098327637,
0.9159529805183411,
-0.6310399770736694,
-1.783154010772705,
1.0032269954681396,... | [
-1279704.5
] | [
-32.57292175292969,
153.2783966064453,
-114.74723052978516,
-471.06964111328125,
-56.19559097290039,
4.258107662200928,
-160.2932891845703,
-182.3398895263672,
-47.09682083129883,
-67.9295654296875,
118.78565979003906,
58.47260284423828,
-84.8753890991211,
259.006103515625,
148.810562133... |
[H:37][c:34]1[c:35]([c:30]([c:31]([c:32]([c:33]1[C:38]([H:39])([H:40])[H:41])[H:42])[H:43])[S:27](=[O:28])(=[O:29])[c:16]2[c:15]([c:14]([c:19]([c:18]([c:17]2[O:25][H:26])[C:21]([H:22])([H:23])[H:24])[H:20])[N:13]([H:45])[S:10](=[O:11])(=[O:12])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[H:46])[H:47])[C:1]([H:48])([H:49])[H:50... | [
-1.2092390060424805,
-4.172789096832275,
0.1867610067129135,
0.12348099797964096,
-3.3342220783233643,
0.017149999737739563,
0.19046400487422943,
-2.141906976699829,
-0.8652870059013367,
1.2274069786071777,
-1.4824459552764893,
-0.9323599934577942,
2.277456045150757,
-1.9440239667892456,
... | [
-1279638.875
] | [
-25.678701400756836,
103.12613677978516,
-4.646657466888428,
-102.83204650878906,
-3.8221585750579834,
15.619718551635742,
-209.10537719726562,
-194.5786590576172,
54.16607666015625,
130.62355041503906,
114.63636016845703,
-62.09394073486328,
90.83953094482422,
-24.598812103271484,
130.3... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N:3]([H:4])[C:2](=[O:1])[C@@:25]2([C:26]([c:27]3[c:28]([c:29]([c:30]([c:31]([c:32]3[C:33]([N+:34]2([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])[H:45])[H:16])[H:17] | [
-0.5854210257530212,
-1.0493090152740479,
-1.8308049440383911,
-0.05610400065779686,
-0.5448909997940063,
-0.8434510231018066,
0.7462430000305176,
-1.1403700113296509,
0.010684999637305737,
1.2101919651031494,
-0.5905150175094604,
0.7267820239067078,
1.2853339910507202,
-2.474606990814209,... | [
-578806.4375
] | [
0.2859536409378052,
-9.32646369934082,
-7.203474998474121,
-4.402960777282715,
16.35780906677246,
2.8454535007476807,
0.34667834639549255,
-0.19793842732906342,
7.785113334655762,
-6.823967456817627,
2.3765668869018555,
-5.731387138366699,
4.004479885101318,
-6.92533016204834,
-7.6208696... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N+:3](=[C:2]=[O:1])[H:4])[H:16])[H:17].[H:41][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:42])[C:26]([C-:25]([N+:34]([C:33]2([H:37])[H:38])([H:35])[H:36])[H:45])([H:43])[H:44])[H:39])[H:40] | [
-2.5106239318847656,
-1.4827959537506104,
1.2828749418258667,
-1.9457600116729736,
-1.6289000511169434,
0.06565400213003159,
-0.9070919752120972,
-2.2776050567626953,
-0.2836030125617981,
-0.6886450052261353,
-2.428041934967041,
-1.2389479875564575,
-0.17862600088119507,
-3.156194925308227... | [
-578388.875
] | [
64.79667663574219,
-19.392528533935547,
-126.58076477050781,
-138.34799194335938,
65.24908447265625,
79.8426284790039,
8.831215858459473,
-73.83395385742188,
-22.306419372558594,
-4.649514198303223,
9.52745532989502,
-24.492897033691406,
-168.26983642578125,
676.1209106445312,
209.673110... |
[H+:24].[H:47][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[C:41](=[O:42])[C:43]([H:44])([H:45])[H:46])[H:40])[C:10]([H:38])([H:39])[N:11]([C:12]2=[C:13]([C:14](=[C-:15][C:16](=[C:17]2[O:18][C:19]([H:20])([H:21])[H:22])[H:23])[H:25])[H:26])[S:27](=[O:28])(=[O:29])[C-:30]3[C:31](=[C:32]([C:33](=[S+:34]3)[H:35])[H:36])[H:37])[O:3... | [
-1.2440869808197021,
-3.7483630180358887,
0.8715180158615112,
-0.16471900045871735,
-4.2343878746032715,
0.725820004940033,
-1.0225679874420166,
-2.501926898956299,
-0.03659600019454956,
-2.1427650451660156,
-1.7421480417251587,
-0.08427699655294418,
-3.4054970741271973,
-2.044033050537109... | [
-1279656.875
] | [
32.6387825012207,
8.469517707824707,
-64.56458282470703,
-62.11840057373047,
20.278575897216797,
26.290639877319336,
-48.15284729003906,
-41.0584831237793,
48.035213470458984,
-48.96965408325195,
25.001293182373047,
-29.825298309326172,
-4.928408622741699,
8.322649002075195,
64.525070190... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
0.08618000149726868,
-2.1696090698242188,
-0.9901430010795593,
0.530085027217865,
-1.3900669813156128,
-0.1399330049753189,
1.7954579591751099,
-1.2724850177764893,
0.18942900002002716,
2.349065065383911,
-0.3508889973163605,
1.1559020280838013,
3.510040044784546,
0.43547600507736206,
0.... | [
-578797.3125
] | [
3.443307638168335,
-4.163851737976074,
-4.1619367599487305,
-13.625280380249023,
2.80075740814209,
3.042970895767212,
3.36881685256958,
-1.5210930109024048,
-0.7633236646652222,
4.351778030395508,
5.952098369598389,
9.834258079528809,
-1.0569554567337036,
0.9351254105567932,
-1.156148195... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-0.0650629997253418,
-1.905513048171997,
0.2602109909057617,
-0.5760130286216736,
-0.7789300084114075,
0.29682499170303345,
-1.5835870504379272,
-0.383217990398407,
-0.4434410035610199,
-2.2349209785461426,
0.9061809778213501,
-0.38807299733161926,
-3.73175311088562,
0.7666720151901245,
... | [
-578793.8125
] | [
-1.188534140586853,
-5.831662654876709,
-2.721035957336426,
9.759977340698242,
4.808468818664551,
8.235624313354492,
-1.2393382787704468,
-1.3418039083480835,
-2.790491819381714,
-4.523936748504639,
11.68608570098877,
-1.1823525428771973,
0.2044462263584137,
-0.5873656272888184,
1.684564... |
[H+:25].[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N:24]([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-1.635187029838562,
-2.6053640842437744,
-0.842868983745575,
-1.8406660556793213,
-1.8369230031967163,
-0.024529000744223595,
-2.6680641174316406,
-0.7238669991493225,
-0.16195300221443176,
-2.9415860176086426,
0.19194400310516357,
0.8326929807662964,
-2.0131969451904297,
1.171378970146179... | [
-578423.875
] | [
77.57005310058594,
-146.6498565673828,
-156.76504516601562,
-133.83192443847656,
242.32286071777344,
150.46612548828125,
-33.694332122802734,
-146.28790283203125,
-68.36693572998047,
-91.93107604980469,
17.73797035217285,
59.11341857910156,
31.729482650756836,
130.33355712890625,
202.355... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-0.5244449973106384,
-3.85144305229187,
-1.3639789819717407,
0.3880549967288971,
-4.263032913208008,
-0.9348210096359253,
-0.755944013595581,
-4.442915916442871,
-2.2463560104370117,
-0.34843599796295166,
-2.835659980773926,
-1.7242889404296875,
-1.6905879974365234,
-3.9412550926208496,
... | [
-578792.625
] | [
-6.911208152770996,
-3.5780868530273438,
0.37233594059944153,
3.7191948890686035,
-0.1520637571811676,
0.3724367320537567,
2.0390784740448,
0.945752739906311,
-2.759843111038208,
1.6393336057662964,
2.292548894882202,
-2.3736307621002197,
4.70845890045166,
-1.1051270961761475,
2.86301183... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
0.12634600698947906,
0.9861879944801331,
1.6957080364227295,
0.7220739722251892,
0.15030300617218018,
1.0047839879989624,
1.9520649909973145,
0.26869499683380127,
0.5599030256271362,
2.5881519317626953,
-0.7504760026931763,
-0.2660520076751709,
4.070509910583496,
-0.539795994758606,
-0.4... | [
-578793.1875
] | [
0.0002679955505300313,
5.942409038543701,
2.908982753753662,
-9.476587295532227,
-7.525420665740967,
-0.045236699283123016,
0.8149756789207458,
3.2444608211517334,
2.367741823196411,
0.686698317527771,
-11.81666374206543,
-10.320314407348633,
1.4065414667129517,
0.640728771686554,
1.7443... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[N+:22]([H:34])([H:35])[C:21]([H:36])([H:37])[C@@:18]([H:38])([C:15]([H:16])([H:17])[N:4]2[c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:2](=[C:3]2[C:39]([H:40])([H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:11])[H:12])[H:13])[H:14])[O:19][H:20])[H:29])[H:30] | [
-1.915050983428955,
-2.6617050170898438,
-1.8893790245056152,
-1.718032956123352,
-1.4937260150909424,
-1.0692780017852783,
-1.9978569746017456,
-0.08787800371646881,
-1.3847730159759521,
-1.8908159732818604,
0.5786340236663818,
-0.2614800035953522,
-1.5039960145950317,
-0.3762510120868683... | [
-578334
] | [
-202.47743225097656,
130.11886596679688,
-110.87100982666016,
-30.064538955688477,
63.30087661743164,
-63.356319427490234,
-27.382061004638672,
-161.93417358398438,
-45.219444274902344,
-2.642817974090576,
15.351226806640625,
-16.512672424316406,
3.7262423038482666,
272.589599609375,
269... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N:3]([H:4])[C:2](=[O:1])[C@@:25]2([C:26]([c:27]3[c:28]([c:29]([c:30]([c:31]([c:32]3[C:33]([N+:34]2([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])[H:45])[H:16])[H:17] | [
-0.456961989402771,
-0.9256579875946045,
-0.7856910228729248,
-0.008396999910473824,
0.1504340022802353,
-0.4009009897708893,
-0.5928239822387695,
1.324761986732483,
-0.5081049799919128,
-0.1430799961090088,
2.15012788772583,
-0.13794900476932526,
-1.9024100303649902,
1.5293829441070557,
... | [
-578801.125
] | [
-7.815065860748291,
-4.224995136260986,
-6.071560382843018,
15.878204345703125,
-2.793729066848755,
9.766229629516602,
0.02545127645134926,
6.635607719421387,
2.0625033378601074,
3.037749767303467,
-3.8932175636291504,
0.505408763885498,
-10.72304916381836,
4.173239707946777,
-5.95451593... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N+:3](=[C:2]=[O:1])[H:4])[H:16])[H:17].[H:41][c:29]1[c:30]([c:31]([c:32]2[c:27]([c:28]1[H:42])[C:26]([C-:25]([N+:34]([C:33]2([H:37])[H:38])([H:35])[H:36])[H:45])([H:43])[H:44])[H:39])[H:40] | [
-2.2295379638671875,
-1.7187860012054443,
1.4325389862060547,
-1.7500330209732056,
-1.795559048652649,
0.17748300731182098,
-0.5769619941711426,
-2.1436619758605957,
-0.255511999130249,
-0.45145899057388306,
-2.274019956588745,
-1.2376409769058228,
0.349373996257782,
-2.8012750148773193,
... | [
-578309.375
] | [
57.27387619018555,
-14.193540573120117,
-133.1282196044922,
-122.12871551513672,
43.91586685180664,
77.92228698730469,
-44.75687026977539,
-43.56618881225586,
-40.951236724853516,
-5.367362976074219,
6.412090301513672,
-16.286190032958984,
-215.42843627929688,
620.2315063476562,
215.5697... |
[H:21][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:22])[H:23])[C:11](=[O:12])[C:8]([H:9])([H:10])[N+:7]2=[C:6]([C:30]3=[C:29]([C:28](=[C:27]([N:26]3[C:25]([C:24]2([H:39])[H:40])([H:37])[H:38])[C:33]([H:34])([H:35])[H:36])[H:32])[H:31])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:19])[H:20] | [
-0.8216230273246765,
-3.3625218868255615,
-1.1374330520629883,
-1.2152559757232666,
-3.074326992034912,
0.30523499846458435,
-0.8968520164489746,
-3.904421091079712,
0.9359070062637329,
-2.300226926803589,
-2.992342948913574,
0.3801650106906891,
-0.5662680268287659,
-1.787490963935852,
0... | [
-578791.625
] | [
-3.0131404399871826,
-1.4075671434402466,
4.529099941253662,
2.7757201194763184,
0.9247649312019348,
-4.310273170471191,
-1.0612884759902954,
0.6858551502227783,
1.7978540658950806,
0.23750334978103638,
-0.9647982120513916,
1.9657248258590698,
-0.9015405774116516,
-5.994466304779053,
1.8... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-2.0893449783325195,
-2.317183017730713,
-1.9405059814453125,
-1.5359630584716797,
-1.3810160160064697,
-1.9804869890213013,
-1.4629729986190796,
-3.1123239994049072,
-2.3385069370269775,
-2.9438350200653076,
-2.211786985397339,
-2.602786064147949,
-2.5772299766540527,
-2.6719560623168945,... | [
-578795.9375
] | [
-3.6760499477386475,
-1.8345931768417358,
3.4863672256469727,
1.818017840385437,
2.357292413711548,
-1.549875259399414,
2.1286637783050537,
-1.5903176069259644,
-1.8189107179641724,
-0.43332865834236145,
2.1428771018981934,
-3.437659502029419,
3.9205329418182373,
-2.9246983528137207,
-1.... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-0.5958430171012878,
-4.013129234313965,
0.5337049961090088,
-0.5172669887542725,
-5.093046188354492,
0.6285319924354553,
0.34143900871276855,
-3.6050620079040527,
0.9161720275878906,
-1.4309959411621094,
-3.694612979888916,
1.155871033668518,
-0.8265460133552551,
-3.650691032409668,
-0.... | [
-578797.3125
] | [
-1.2154345512390137,
-3.505434036254883,
-7.253880500793457,
1.6080694198608398,
-1.1557344198226929,
3.206430435180664,
2.7028584480285645,
0.12932920455932617,
2.7932381629943848,
-1.646287202835083,
1.2363560199737549,
3.463801145553589,
-3.501810073852539,
3.4611294269561768,
2.26240... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-1.3572520017623901,
-1.6745680570602417,
1.5171860456466675,
-0.7475799918174744,
-1.3424149751663208,
0.4912320077419281,
0.43011999130249023,
-0.7649419903755188,
0.46821901202201843,
1.0910929441452026,
-0.3523760139942169,
-0.7637709975242615,
2.5831849575042725,
-0.24573799967765808,... | [
-578797.625
] | [
-0.6390543580055237,
-1.6679569482803345,
7.761468887329102,
-6.378327369689941,
-4.037594795227051,
-8.829227447509766,
0.21523837745189667,
-2.309704303741455,
3.4715194702148438,
2.143453359603882,
6.818955898284912,
-12.514383316040039,
0.9909799695014954,
-2.1337058544158936,
0.5849... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
-0.15590900182724,
-1.090710997581482,
-1.5298739671707153,
-0.7359600067138672,
-0.23707200586795807,
-0.8465009927749634,
-1.9540539979934692,
-0.35254499316215515,
-0.3706260025501251,
-2.5913169384002686,
0.67119300365448,
0.44916000962257385,
-4.092488765716553,
0.552361011505127,
0... | [
-578793.375
] | [
-0.3394460082054138,
-5.986503601074219,
-2.6806254386901855,
9.376288414001465,
7.724733352661133,
-0.2774726450443268,
-0.5770241022109985,
-2.8427817821502686,
-2.4902145862579346,
-1.7737178802490234,
9.902140617370605,
10.710552215576172,
-1.014704704284668,
0.020190974697470665,
-2... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-2.766202926635742,
-3.8707540035247803,
1.2242670059204102,
-2.088193893432617,
-3.8859848976135254,
2.0743460655212402,
-3.3283019065856934,
-2.940340995788574,
1.2377450466156006,
-3.4738540649414062,
-4.685214996337891,
1.3464640378952026,
-2.0002899169921875,
-4.04861307144165,
-0.0... | [
-578794.5
] | [
0.9672291874885559,
-1.8838165998458862,
-4.972115516662598,
1.217684030532837,
0.4257441461086273,
3.404207706451416,
-2.1534640789031982,
2.561220407485962,
1.879010558128357,
-2.4971683025360107,
-0.5730918645858765,
1.9256689548492432,
2.7991862297058105,
2.725893020629883,
3.9562582... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
-1.251837968826294,
-2.310868978500366,
1.547598958015442,
-0.661532998085022,
-1.5630229711532593,
0.6273159980773926,
0.6302769780158997,
-1.2132630348205566,
0.46200698614120483,
1.1560779809951782,
-1.811424970626831,
1.0992980003356934,
1.106924057006836,
-0.5317270159721375,
-0.593... | [
-578466.625
] | [
88.37337493896484,
53.408843994140625,
-68.75981903076172,
-127.74652099609375,
-31.869590759277344,
60.82090759277344,
-129.05870056152344,
-140.92703247070312,
75.3970947265625,
15.983365058898926,
9.557232856750488,
-12.792436599731445,
90.00711822509766,
152.78118896484375,
182.72508... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
-1.291458010673523,
-2.866940975189209,
0.6297680139541626,
-0.8517460227012634,
-1.9371850490570068,
-0.011544999666512012,
0.43989500403404236,
-1.5912950038909912,
-0.008996999822556973,
1.0488070249557495,
-2.207504987716675,
0.5163639783859253,
1.077741026878357,
-0.44585999846458435,... | [
-578790.125
] | [
-3.5321125984191895,
-6.697050094604492,
1.151244878768921,
-12.213878631591797,
6.672548770904541,
-3.920412063598633,
17.056913375854492,
-4.143126010894775,
3.0764975547790527,
-3.069861888885498,
-0.6462202668190002,
-0.785266101360321,
2.2338497638702393,
5.097893238067627,
-4.41417... |
[H+:36].[H:29][C-:28]1[C-:23]([C-:24]([C+:25]([C-:26]([C+:27]1[H:30])[H:31])[H:32])[H:33])[C:22]([H:34])([H:35])[N@@+:14]2([C+:13]([C+:11]([N:10]([C:17]([C:16]2([H:20])[H:21])([H:18])[H:19])[C-:5]3[C+:6]([C-:7]([C+:2]([C-:3]([C+:4]3[C:38]([H:39])([H:40])[H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:8])[H:9])[O-:12])[H:3... | [
-6.257287979125977,
-0.9513859748840332,
-0.34060201048851013,
-4.706562042236328,
-0.6152629852294922,
-0.30065399408340454,
-3.7841169834136963,
-1.443160057067871,
0.150409996509552,
-2.5415220260620117,
-1.2638609409332275,
0.3023900091648102,
-2.147623062133789,
-0.13066600263118744,
... | [
-578365.75
] | [
-29.529611587524414,
-56.71018981933594,
-49.2308235168457,
-222.24046325683594,
-259.6563415527344,
33.083797454833984,
-175.3109130859375,
-200.44349670410156,
71.12005615234375,
107.07363891601562,
-81.82532501220703,
100.41226196289062,
48.666751861572266,
220.02874755859375,
-4.6658... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
0.054381001740694046,
1.9751440286636353,
1.1641119718551636,
0.477512001991272,
1.1806180477142334,
0.3155120015144348,
1.7489409446716309,
0.9734370112419128,
0.06015099957585335,
2.2489631175994873,
0.04280000180006027,
-0.9428390264511108,
3.5312740802764893,
-0.6014999747276306,
-0.... | [
-578796.75
] | [
3.6548333168029785,
3.824678421020508,
4.1364641189575195,
-11.748258590698242,
-2.368818521499634,
-2.9362435340881348,
0.8909476399421692,
1.4645755290985107,
2.6241543292999268,
4.036685466766357,
-5.33292293548584,
-10.646836280822754,
-0.6227090358734131,
-1.2481679916381836,
1.4184... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
-2.0405259132385254,
-0.12235800176858902,
1.8346110582351685,
-1.3247710466384888,
-0.10295099765062332,
0.8369449973106384,
-0.0103169996291399,
-0.10187400132417679,
0.8598979711532593,
0.41488999128341675,
-0.09049300104379654,
1.7812360525131226,
0.9408739805221558,
-0.040042001754045... | [
-578791.75
] | [
-1.772565245628357,
0.1194489374756813,
9.354632377624512,
-9.095881462097168,
-0.5430147051811218,
-10.243224143981934,
6.627389907836914,
-2.9936835765838623,
7.070426940917969,
-4.820971965789795,
0.17382001876831055,
0.025442976504564285,
5.607623100280762,
3.1619644165039062,
-3.954... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-3.5533580780029297,
-3.6817030906677246,
-0.39483800530433655,
-4.178192138671875,
-4.525558948516846,
-0.11827199906110764,
-4.191857814788818,
-2.920506000518799,
-0.8367109894752502,
-2.8475539684295654,
-4.027411937713623,
-1.1456929445266724,
-2.846853017807007,
-3.139338970184326,
... | [
-578795.0625
] | [
2.018772602081299,
-0.21172241866588593,
4.9111857414245605,
-1.595658540725708,
-2.3669486045837402,
-1.614243984222412,
-2.1136322021484375,
1.6676758527755737,
-2.4085922241210938,
0.6090412139892578,
-1.3170344829559326,
-3.4615397453308105,
-0.14942055940628052,
3.637458562850952,
-... |
[H+:36].[H:23][c:17]1[c:18]([c:19]([c:20]2[c:15]([c:16]1[H:24])[C:13](=[O:14])[N:12]([C@@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[C-:25]([H:37])[H:38])[H:21])[H:22].[H:32][C:31]1=[C:30]([C:29](=[C:28]([C:27]#[C:26]1)[H:35])[H:34])[H:33] | [
-1.8618719577789307,
-4.823676109313965,
0.13276100158691406,
-2.2349610328674316,
-5.257759094238281,
0.9236900210380554,
-2.52756404876709,
-4.314313888549805,
-0.6179900169372559,
-1.3650850057601929,
-5.658662796020508,
-0.5207539796829224,
-0.8788729906082153,
-3.932523012161255,
0.... | [
-578267.125
] | [
-32.777099609375,
-85.55668640136719,
-208.41209411621094,
-55.575923919677734,
-43.841064453125,
92.40660095214844,
-13.453433990478516,
-25.456972122192383,
22.190319061279297,
-27.562820434570312,
15.23080062866211,
20.6220703125,
-39.944435119628906,
149.40576171875,
157.154006958007... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-2.242616891860962,
-3.62726092338562,
-1.0235949754714966,
-1.8318309783935547,
-4.0229268074035645,
-1.9483859539031982,
-1.7346580028533936,
-4.107540130615234,
-0.19037799537181854,
-3.2917850017547607,
-3.903381109237671,
-0.9745810031890869,
-2.1029438972473145,
-2.109822988510132,
... | [
-578793.4375
] | [
-1.05405855178833,
5.333789825439453,
1.0266293287277222,
1.105460286140442,
-2.2234487533569336,
-2.455561399459839,
0.9939219951629639,
-3.004373550415039,
1.949135184288025,
-1.832790732383728,
-2.7271323204040527,
0.6805450916290283,
4.318525314331055,
-3.509305715560913,
-3.31015300... |
[H+:38].[H:23][c:17]1[c:18]([c:19]([c:20]2[c:15]([c:16]1[H:24])[C:13](=[O:14])[N:12]([C@@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])/[C:25](=[C:26]\3/[C-:27]([C:28](=[C:29]([C:30](=[C:31]3[H:32])[H:33])[H:34])[H:35])[H:36])/[H:37])[H:21])[H:... | [
-2.0658750534057617,
-4.119063854217529,
-0.12052399665117264,
-2.377692937850952,
-3.820986032485962,
0.7501239776611328,
-2.0093441009521484,
-3.2058370113372803,
-0.9481409788131714,
-2.706804037094116,
-4.933466911315918,
-0.623507022857666,
-0.6741690039634705,
-4.845327854156494,
-... | [
-578334.625
] | [
39.20216751098633,
-55.1563835144043,
-214.3717498779297,
-40.64777755737305,
33.979408264160156,
112.6517562866211,
-13.428902626037598,
-50.712989807128906,
45.58800506591797,
0.3106507360935211,
42.20945358276367,
21.492530822753906,
-63.0404052734375,
45.12939453125,
256.900939941406... |
[H:47][c:3]1[c:4]2[c:5]([c:6]([c:7]([c:2]1[C:1]([H:48])([H:49])[H:50])[H:8])[C:9]([H:10])([H:11])[H:12])[O:13][C:14](=[C:15]([C:16]2=[O:17])[H:18])[C:19](=[O:20])[N:21]([C@@:33]3([C:41]([C:40]([S:37](=[O:38])(=[O:39])[C:34]3([H:35])[H:36])([H:44])[H:45])([H:42])[H:43])[H:46])[C:22]([H:31])([H:32])[C:23]4=[C:24]([C:25](... | [
5.6505961418151855,
2.7922749519348145,
0.19186100363731384,
4.394430160522461,
2.1621100902557373,
-0.0038350000977516174,
4.176669120788574,
1.149137020111084,
-0.8092589974403381,
2.7991390228271484,
0.462116003036499,
-0.9077550172805786,
1.7146879434585571,
0.8902779817581177,
-0.31... | [
-1279747.125
] | [
-1.6851121187210083,
-8.278916358947754,
-259.42694091796875,
-126.83098602294922,
-17.568655014038086,
69.12425231933594,
-56.526065826416016,
-95.12753295898438,
-28.449594497680664,
34.859127044677734,
9.876158714294434,
-8.483025550842285,
4.5663251876831055,
153.92337036132812,
145.... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N:3]([H:4])[C:2](=[O:1])[C@@:25]2([C:26]([c:27]3[c:28]([c:29]([c:30]([c:31]([c:32]3[C:33]([N+:34]2([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])[H:45])[H:16])[H:17] | [
-0.6088830232620239,
-3.3050599098205566,
-0.18482999503612518,
-0.682004988193512,
-2.1317219734191895,
0.14624600112438202,
-1.784072995185852,
-1.433218002319336,
0.35043999552726746,
-1.7508039474487305,
-0.4569529891014099,
0.6249330043792725,
-3.1170079708099365,
-1.9733730554580688,... | [
-578805
] | [
-2.7294883728027344,
-10.348073959350586,
-3.3792507648468018,
15.763140678405762,
10.086788177490234,
4.300461769104004,
-2.388685941696167,
6.322445392608643,
2.5440354347229004,
7.609630584716797,
-4.047712326049805,
-1.6159206628799438,
-6.240220546722412,
-4.982081413269043,
-5.4128... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-0.675508975982666,
-4.027757167816162,
1.2732160091400146,
0.3419969975948334,
-3.678541898727417,
1.1075890064239502,
-0.7710840106010437,
-4.273130893707275,
2.3270630836486816,
-0.8215649724006653,
-4.940522193908691,
0.7019500136375427,
-1.719135046005249,
-2.985774040222168,
0.8861... | [
-578795.8125
] | [
-4.270266056060791,
4.227207660675049,
1.4360696077346802,
3.6617751121520996,
-0.3335180878639221,
-0.23374074697494507,
1.734167218208313,
-1.3821206092834473,
2.0495612621307373,
0.9118631482124329,
-3.15104079246521,
-1.504645586013794,
1.8351125717163086,
-3.878994941711426,
-4.4310... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
1.9165279865264893,
0.07549700140953064,
-2.24338698387146,
1.3126510381698608,
0.06639300286769867,
-1.173145055770874,
0.003315000096336007,
0.05601400136947632,
-1.0555330514907837,
-0.5179780125617981,
0.030825000256299973,
-1.9257899522781372,
-0.8241180181503296,
0.022986000403761864... | [
-578790.6875
] | [
-0.3133152723312378,
-0.22532141208648682,
-7.656886577606201,
10.347647666931152,
0.6627423167228699,
5.6952385902404785,
-7.250528335571289,
2.333698272705078,
-5.79310941696167,
4.882194995880127,
-0.19660675525665283,
-0.5601735711097717,
-5.444775581359863,
-2.521273612976074,
4.648... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-0.9676700234413147,
-4.281023025512695,
-0.7887730002403259,
-1.8121910095214844,
-4.1777520179748535,
-0.1077679991722107,
-0.8595020174980164,
-3.387953996658325,
-1.4063340425491333,
-1.2067619562149048,
-5.093822956085205,
-1.4699180126190186,
0.3184080123901367,
-4.618508815765381,
... | [
-578792.5625
] | [
5.655488967895508,
-6.558920860290527,
0.6973647475242615,
-3.4634997844696045,
1.5274097919464111,
1.0293222665786743,
-1.5184332132339478,
2.7733068466186523,
-2.5950045585632324,
-2.417670965194702,
1.0634976625442505,
-2.593249559402466,
-3.5483286380767822,
1.8870729207992554,
3.576... |
[H:14][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:15])[H:16])[C:5]([H:28])([c:17]2[c:22]([c:21]([c:20]([c:19]([c:18]2[H:27])[H:26])[H:25])[H:24])[H:23])[N:3]([H:4])[C:2](=[O:1])[C:29]([H:44])([H:45])[N+:30]3([C:31]([C:33]([C:36]([C:39]3([H:40])[H:41])([H:37])[H:38])([H:34])[H:35])([H:32])[H:42])[H:43])[H:12])[H:13] | [
-1.7869960069656372,
-0.644353985786438,
2.2484450340270996,
-0.8693389892578125,
-0.2523280084133148,
1.53445303440094,
0.36778101325035095,
-0.06544700264930725,
1.957872986793518,
0.5184379816055298,
-0.3148239850997925,
2.9278879165649414,
1.5559959411621094,
0.28989100456237793,
1.1... | [
-578794.375
] | [
-2.7241997718811035,
-3.2057876586914062,
8.585830688476562,
-9.116195678710938,
2.9055581092834473,
-13.417123794555664,
9.69796371459961,
-1.0514603853225708,
13.798284530639648,
-2.654921770095825,
-0.3643316626548767,
-1.9238405227661133,
3.182443618774414,
-0.282138854265213,
-5.813... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N:3]([H:4])[C:2](=[O:1])[C@@:25]2([C:26]([c:27]3[c:28]([c:29]([c:30]([c:31]([c:32]3[C:33]([N+:34]2([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])[H:45])[H:16])[H:17] | [
2.1288609504699707,
1.6677900552749634,
1.4371980428695679,
1.83159601688385,
1.8117109537124634,
0.2546049952507019,
0.7265949845314026,
2.361567974090576,
-0.202674001455307,
0.5569930076599121,
2.414489984512329,
-1.195652961730957,
-0.35012900829315186,
2.8040740489959717,
0.67111599... | [
-578801.5
] | [
-4.129954814910889,
0.6626107096672058,
8.899921417236328,
14.762965202331543,
-2.529991865158081,
-9.10657787322998,
-4.3501667976379395,
2.751889705657959,
-6.935174942016602,
4.4970011711120605,
-1.6370437145233154,
1.0114068984985352,
-7.757500171661377,
-2.9040982723236084,
10.30798... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[N+:22]([H:34])([H:35])[C:21]([H:36])([H:37])[C@@:18]([H:38])([C:15]([H:16])([H:17])[N:4]2[c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:2](=[C:3]2[C:39]([H:40])([H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:11])[H:12])[H:13])[H:14])[O:19][H:20])[H:29])[H:30] | [
-0.37837401032447815,
-2.9598960876464844,
-1.1286020278930664,
-0.8760600090026855,
-1.6306530237197876,
-0.9648140072822571,
-0.746711015701294,
-0.38021400570869446,
-1.7335180044174194,
-1.60589599609375,
0.515080988407135,
-1.146314024925232,
-2.2491939067840576,
-0.13825200498104095,... | [
-578346.3125
] | [
-178.1063232421875,
35.79962921142578,
-314.20428466796875,
-28.65819549560547,
82.56583404541016,
4.585201263427734,
-63.37205505371094,
-123.97823333740234,
135.17469787597656,
13.971137046813965,
-6.894878387451172,
-44.4289665222168,
-120.37528991699219,
179.38124084472656,
125.19301... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[C:22]([H:34])([H:35])[N@@+:14]2([C:13]([C:11](=[O:12])[N:10]([C:17]([C:16]2([H:20])[H:21])([H:18])[H:19])[c:5]3[c:6]([c:7]([c:2]([c:3]([c:4]3[C:38]([H:39])([H:40])[H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:8])[H:9])([H:36])[H:37])[H:15])[H:29])[H:30] | [
6.137519836425781,
2.155632972717285,
-0.33970800042152405,
4.837256908416748,
1.445876955986023,
-0.14444300532341003,
4.8063178062438965,
0.08502800017595291,
0.12664000689983368,
3.618340015411377,
-0.6149500012397766,
0.29353201389312744,
2.425934076309204,
0.09614799916744232,
0.170... | [
-578782.1875
] | [
1.3939112424850464,
0.35611629486083984,
-1.9359157085418701,
-2.800750494003296,
-1.0302246809005737,
0.9890459179878235,
-2.98286771774292,
2.7465405464172363,
-0.846838653087616,
-3.188472270965576,
1.1869202852249146,
0.736694872379303,
7.72771692276001,
3.915595293045044,
-2.4923563... |
[H:21][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:22])[H:23])[C:11](=[O:12])[C:8]([H:9])([H:10])[N+:7]2=[C:6]([C:30]3=[C:29]([C:28](=[C:27]([N:26]3[C:25]([C:24]2([H:39])[H:40])([H:37])[H:38])[C:33]([H:34])([H:35])[H:36])[H:32])[H:31])[C:5]([H:41])([H:42])[C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:19])[H:20] | [
-0.5467450022697449,
-4.322124004364014,
0.5616689920425415,
-1.43320894241333,
-3.124574899673462,
0.23416799306869507,
-1.9089059829711914,
-2.7705740928649902,
1.1488889455795288,
-2.20320200920105,
-3.442734956741333,
-0.4682210087776184,
-0.5931900143623352,
-2.008713960647583,
-0.3... | [
-578788.5
] | [
-3.909726619720459,
3.0317318439483643,
-1.152762770652771,
4.646617412567139,
-0.673379123210907,
0.49071764945983887,
-1.9430696964263916,
0.012614764273166656,
-0.9329020380973816,
-2.2883002758026123,
1.192441463470459,
0.904290497303009,
-2.5336086750030518,
-7.394564151763916,
1.18... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:12]2[C:13](=[O:14])[c:15]3[c:16]([c:17]([c:18]([c:19]([c:20]3[C@:11]2([H:39])[N+:8]([H:9])([H:10])[C:7]([H:40])([H:41])[C:6]([H:42])([H:43])[C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[H:21])[H:22])[H:23])[H:24])[H:32])[H:33] | [
-3.814512014389038,
-3.0722908973693848,
-0.548412024974823,
-4.539846897125244,
-3.8782660961151123,
-0.4934459924697876,
-4.354319095611572,
-2.128516912460327,
-0.5211700201034546,
-3.3060410022735596,
-3.154526948928833,
-1.5059800148010254,
-2.847637891769409,
-3.169922113418579,
0.... | [
-578794.75
] | [
2.613229513168335,
-2.37162184715271,
3.7911183834075928,
-2.321319341659546,
-1.483874797821045,
-1.9902713298797607,
-1.8917913436889648,
2.5920233726501465,
-0.8728437423706055,
-0.109359972178936,
0.14875057339668274,
-3.611703634262085,
-0.027713824063539505,
4.817931652069092,
-2.4... |
[H+:8].[H+:36].[H:26][c:21]1[c:22]([c:23]([c:18]2[c:19]([c:20]1[H:27])[C:28]([C:29]([N:16]([C:17]2([H:34])[H:35])[C:15]([H:37])([H:38])[C:13]([H:14])([H:39])[C:11](=[O:12])[N:10]([H:40])[C:5]3=[C:4]([C:3](=[C:2]([C-:7]=[C:6]3[H:9])[C:1]([H:43])([H:44])[H:45])[H:42])[H:41])([H:30])[H:31])([H:32])[H:33])[H:24])[H:25] | [
7.649691104888916,
1.060837984085083,
-0.24085399508476257,
6.368264198303223,
0.5350030064582825,
-0.10649300366640091,
6.165806770324707,
-0.5430489778518677,
0.5824670195579529,
4.789473056793213,
-1.1598930358886719,
0.7789559960365295,
3.6588590145111084,
-0.62608402967453,
0.136476... | [
-578432.9375
] | [
-1.2277065515518188,
30.5585880279541,
-122.38020324707031,
-154.5546875,
22.144926071166992,
-3.167409896850586,
-137.88223266601562,
-121.51962280273438,
63.36015319824219,
19.111223220825195,
-19.24527931213379,
0.987837553024292,
23.979944229125977,
-19.908634185791016,
84.6393585205... |
[H:31][c:26]1[c:27]([c:28]([c:23]([c:24]([c:25]1[H:32])[H:33])[N+:22]([H:34])([H:35])[C:21]([H:36])([H:37])[C@@:18]([H:38])([C:15]([H:16])([H:17])[N:4]2[c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:2](=[C:3]2[C:39]([H:40])([H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:11])[H:12])[H:13])[H:14])[O:19][H:20])[H:29])[H:30] | [
-0.6453059911727905,
-1.9690359830856323,
-2.675173044204712,
-1.1364940404891968,
-0.9856089949607849,
-1.6707069873809814,
-1.3045059442520142,
0.36345699429512024,
-1.8096129894256592,
-1.7938309907913208,
0.9019160270690918,
-0.619903028011322,
-1.9642970561981201,
-0.1264220029115677,... | [
-578783.5
] | [
-3.7537806034088135,
2.0838255882263184,
0.02677939645946026,
3.2974612712860107,
6.386418342590332,
-2.018770217895508,
1.277079463005066,
-8.097564697265625,
-3.9279491901397705,
-6.234242916107178,
-3.2694461345672607,
-3.281651735305786,
0.9245479106903076,
-11.024654388427734,
-0.95... |
[H:18][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:19])[H:20])[C:9]([H:21])([H:22])[C:6]([H:7])([H:8])[C:5]([H:23])([H:24])[N:3]([H:4])[C:2](=[O:1])[C@@:25]2([C:26]([c:27]3[c:28]([c:29]([c:30]([c:31]([c:32]3[C:33]([N+:34]2([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])[H:45])[H:16])[H:17] | [
-0.4009459912776947,
-3.2181780338287354,
0.02670300006866455,
-0.5917959809303284,
-2.0453031063079834,
0.3415350019931793,
-1.75068199634552,
-1.4321949481964111,
0.42619600892066956,
-1.8102749586105347,
-0.45115798711776733,
0.6869900226593018,
-3.0174660682678223,
-2.0505459308624268,... | [
-578806.75
] | [
-4.532607555389404,
-9.475924491882324,
-5.084630966186523,
14.294852256774902,
7.53266716003418,
8.167929649353027,
-3.1381545066833496,
5.944601535797119,
2.035632610321045,
8.45872974395752,
-4.838381290435791,
-0.3625968098640442,
-5.949425220489502,
-5.258877754211426,
-6.5154709815... |
[H:37][c:32]1[c:33]([c:34]([c:29]([c:30]([c:31]1[H:38])[H:39])[C:28]([H:40])([H:41])[C:26]([H:27])([H:42])[N+:24]([H:25])([H:43])[C:23]([H:44])([H:45])[C:2](=[O:1])[N:3]2[C:4]([c:5]3[c:6]([c:7]([c:8]([c:9]([c:10]3[C:11]([C:12]2([H:13])[H:14])([H:15])[H:16])[H:17])[H:18])[H:19])[H:20])([H:21])[H:22])[H:35])[H:36] | [
0.05964900180697441,
2.2513859272003174,
-0.1941089928150177,
0.47923699021339417,
1.1585030555725098,
0.20202100276947021,
1.676893949508667,
0.9425089955329895,
0.6942660212516785,
2.208609104156494,
-0.32663100957870483,
1.1369860172271729,
3.5439438819885254,
-0.6298919916152954,
0.4... | [
-578797.375
] | [
3.741417169570923,
5.708625316619873,
-1.4361194372177124,
-13.356410026550293,
-4.712698459625244,
-2.050276279449463,
3.0546276569366455,
1.9260437488555908,
1.37420654296875,
3.8039727210998535,
-9.990467071533203,
5.774283409118652,
-0.7689302563667297,
-0.24815677106380463,
-1.60729... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.