smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:62][c:45]1[c:46]([c:47]([c:48]([c:49]([c:44]1[C:43]([H:63])([H:64])[C:40]([H:41])([H:42])[N:19]2[C:20](=[O:21])[N:22]([C:23](=[O:24])[C@:18]2([H:65])[C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]([H:66])[c:7]3[c:8]([c:9]([c:4]([c:5]([c:6]3[H:67])[H:68])[O:3][C:2]([H:69])([H:70])[C:1]([H:71])([H:72])[H:73])[H:10])[H:11]... | [
-6.826694011688232,
-0.28832298517227173,
1.4870120286941528,
-7.155011177062988,
-0.6818839907646179,
0.04998200014233589,
-6.261551856994629,
-0.12532800436019897,
-0.8937109708786011,
-5.004086971282959,
-0.6265810132026672,
-1.0241830348968506,
-4.1826300621032715,
0.0574829988181591,
... | [
-1163393.25
] | [
0.8218854665756226,
-1.296844720840454,
-9.005833625793457,
-4.832770824432373,
-1.3570061922073364,
7.6474809646606445,
2.1572611331939697,
3.4462664127349854,
-3.557361125946045,
6.071246147155762,
-1.5207834243774414,
-2.533921718597412,
-4.259348392486572,
-2.5743048191070557,
2.6023... |
[H:62][c:45]1[c:46]([c:47]([c:48]([c:49]([c:44]1[C:43]([H:63])([H:64])[C:40]([H:41])([H:42])[N:19]2[C:20](=[O:21])[N:22]([C:23](=[O:24])[C@:18]2([H:65])[C:15]([H:16])([H:17])[C:13](=[O:14])[N:12]([H:66])[c:7]3[c:8]([c:9]([c:4]([c:5]([c:6]3[H:67])[H:68])[O:3][C:2]([H:69])([H:70])[C:1]([H:71])([H:72])[H:73])[H:10])[H:11]... | [
-7.065377235412598,
-1.925447940826416,
1.0300869941711426,
-6.597124099731445,
-3.084351062774658,
0.005363000091165304,
-5.247070789337158,
-3.3947460651397705,
0.12058500200510025,
-4.3534040451049805,
-2.751396894454956,
-0.40781500935554504,
-3.084496021270752,
-3.3198208808898926,
... | [
-1162754
] | [
3.6734981536865234,
45.47273254394531,
-142.42562866210938,
-120.44062805175781,
-7.775920867919922,
98.5577392578125,
-146.93594360351562,
-95.08332824707031,
75.2016830444336,
87.67667388916016,
96.8205337524414,
-120.81620025634766,
-76.27921295166016,
-1.6277896165847778,
55.76978302... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.541429042816162,
-2.5950698852539062,
-0.9353020191192627,
-3.1456079483032227,
-1.6316779851913452,
-1.1501840353012085,
-2.8018059730529785,
-0.3943279981613159,
-1.8386130332946777,
-1.652649998664856,
0.003967000171542168,
-2.004683017730713,
-0.6365150213241577,
-0.871396005153656,... | [
-1549067.25
] | [
54.85780334472656,
-57.8350944519043,
1.0730019807815552,
-105.02090454101562,
106.6302490234375,
2.7753548622131348,
-236.3559112548828,
-59.66523742675781,
51.88117218017578,
156.0596466064453,
4.696604251861572,
-39.167755126953125,
-44.304073333740234,
284.6200256347656,
26.629297256... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-3.3562018871307373,
-2.8249480724334717,
-1.2417830228805542,
-2.2765491008758545,
-2.2852020263671875,
-1.1266230344772339,
-2.0542960166931152,
-0.9987239837646484,
-0.7707430124282837,
-2.929353952407837,
-0.014879000373184681,
-0.43113499879837036,
-4.197012901306152,
-0.1787610054016... | [
-1549662.625
] | [
-7.811113357543945,
-1.8500289916992188,
0.2279634177684784,
8.550313949584961,
-1.0242552757263184,
-2.560671329498291,
7.542829513549805,
1.9303008317947388,
-1.5901373624801636,
-6.927400588989258,
9.091514587402344,
3.6742498874664307,
7.5717058181762695,
-16.09354019165039,
-5.20850... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])[N:4]=[C:5]([H:21])[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H:20... | [
-4.368503093719482,
-0.10638400167226791,
-0.2988100051879883,
-4.0887298583984375,
-0.6933619976043701,
0.6621779799461365,
-3.5352180004119873,
-0.03205199912190437,
1.7509839534759521,
-2.768465042114258,
0.8923299908638,
1.8305729627609253,
-2.406553030014038,
1.379809021949768,
0.66... | [
-1549089.875
] | [
-10.682217597961426,
53.322669982910156,
-112.43888854980469,
-33.62950897216797,
4.2106404304504395,
85.77011108398438,
-159.38096618652344,
-223.25894165039062,
137.17367553710938,
95.31085205078125,
112.67842102050781,
-62.54085922241211,
50.074317932128906,
84.7457504272461,
97.30886... |
[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41]([H:43])[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N:28]=[C:27]([S:52]2)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N+:3](=[N+:4]=[C:5]([H:21])[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:16])[H:15])[... | [
-2.7122249603271484,
-2.691149950027466,
1.5642340183258057,
-1.572484016418457,
-2.118556022644043,
1.2401150465011597,
-1.443716049194336,
-0.7627400159835815,
0.7263460159301758,
-2.4992949962615967,
0.0015559999737888575,
0.3306159973144531,
-3.780906915664673,
-0.38909798860549927,
... | [
-1549078.375
] | [
111.35743713378906,
62.6252555847168,
-46.76657485961914,
-204.8295135498047,
66.64966583251953,
0.6293899416923523,
-638.3582763671875,
-376.7070007324219,
16.779434204101562,
-65.58665466308594,
-12.335659980773926,
-11.335432052612305,
69.4134521484375,
112.77501678466797,
10.72992610... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])[N:4]=[C:5]([H:21])[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H:20... | [
-4.969951152801514,
-1.3361409902572632,
0.171207994222641,
-3.9994900226593018,
-1.7211389541625977,
0.8402119874954224,
-3.120811939239502,
-0.8058459758758545,
1.4706430435180664,
-2.831773042678833,
0.3346720039844513,
1.1529239416122437,
-3.4288129806518555,
0.8952029943466187,
0.12... | [
-1549107.125
] | [
36.14149475097656,
1.8532793521881104,
-0.18348683416843414,
-86.75148010253906,
103.54283905029297,
-11.09906005859375,
-71.01006317138672,
-198.63307189941406,
31.45020866394043,
2.68782114982605,
136.32225036621094,
-78.687744140625,
22.787763595581055,
53.3853874206543,
57.3605918884... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
3.449014902114868,
2.5669069290161133,
-1.107208013534546,
3.6095778942108154,
2.1189630031585693,
0.007060999982059002,
2.6452860832214355,
2.0043699741363525,
0.9568579792976379,
1.2948189973831177,
2.099313974380493,
0.8364689946174622,
0.7069309949874878,
2.6380839347839355,
-0.15939... | [
-1549662.25
] | [
-3.1938204765319824,
1.1995493173599243,
-6.237385272979736,
3.503255605697632,
0.7903793454170227,
7.519952774047852,
4.38355827331543,
9.921189308166504,
7.7190985679626465,
-10.548068046569824,
-3.372593641281128,
4.599081039428711,
15.062649726867676,
5.858637809753418,
-11.471707344... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.825374960899353,
-4.537772178649902,
0.40772199630737305,
-2.1384239196777344,
-3.4107511043548584,
0.7250080108642578,
-1.2853339910507202,
-2.379862070083618,
0.9406269788742065,
0.027535000815987587,
-2.274704933166504,
0.5995919704437256,
0.7943670153617859,
-3.285922050476074,
0.... | [
-1549663.375
] | [
2.470679521560669,
-5.0878777503967285,
-2.5272135734558105,
-6.143463611602783,
2.12748384475708,
3.104564905166626,
-2.792689085006714,
3.6090238094329834,
8.923534393310547,
11.690725326538086,
6.328126907348633,
-6.19193172454834,
-13.665956497192383,
-13.399568557739258,
5.401815414... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.6004550457000732,
-2.419672966003418,
1.9543269872665405,
-1.5581190586090088,
-1.8982609510421753,
1.6194239854812622,
-1.4235340356826782,
-0.7659590244293213,
0.8904560208320618,
-2.3670730590820312,
0.03144000098109245,
0.32153600454330444,
-3.620975971221924,
-0.18006199598312378,
... | [
-1549660.25
] | [
-7.7729644775390625,
-2.2191619873046875,
0.6423723101615906,
8.843327522277832,
0.06764634698629379,
2.5297083854675293,
7.1941046714782715,
2.8592398166656494,
0.5377876162528992,
-7.507061958312988,
7.2907538414001465,
-5.73831844329834,
8.686429977416992,
-13.449029922485352,
9.37595... |
[H+:47].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[C-:36]=[C:35]([C:34](=[C:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N-:28]/[C:27](=[S+:26]\[C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:... | [
-2.1866650581359863,
-2.77709698677063,
0.6709049940109253,
-1.1594330072402954,
-2.041023015975952,
0.33689799904823303,
-1.242074966430664,
-0.6477230191230774,
-0.07130099833011627,
-2.4363839626312256,
0.020183000713586807,
-0.25366300344467163,
-3.662537097930908,
-0.5509099960327148,... | [
-1549096.125
] | [
99.79535675048828,
75.9478759765625,
-46.907928466796875,
-212.50531005859375,
67.66301727294922,
32.409053802490234,
-435.9352722167969,
-375.6031799316406,
-17.55502700805664,
-72.63836669921875,
-36.076114654541016,
-4.342439651489258,
72.86768341064453,
187.9398956298828,
-1.72292327... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.7966840267181396,
-3.8188769817352295,
1.026142954826355,
-0.9470760226249695,
-3.0124258995056152,
0.7158910036087036,
-1.1621949672698975,
-1.7172750234603882,
0.37953901290893555,
-2.3231170177459717,
-1.0163359642028809,
0.24340400099754333,
-3.4658870697021484,
-1.5391809940338135,... | [
-1549659.125
] | [
-7.484447002410889,
-2.5495471954345703,
1.153357982635498,
10.714953422546387,
0.2300160825252533,
-0.4076058268547058,
4.309852123260498,
4.789496898651123,
1.1788816452026367,
-8.820428848266602,
8.169196128845215,
-2.402886152267456,
6.898014545440674,
-17.624011993408203,
5.27902507... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.430485963821411,
-3.784533977508545,
0.18908199667930603,
-1.2502880096435547,
-3.4293360710144043,
-0.31831398606300354,
-0.9162039756774902,
-2.0722529888153076,
-0.7236369848251343,
-1.7365330457687378,
-1.041290044784546,
-0.6522529721260071,
-3.0029239654541016,
-1.161802053451538,... | [
-1549014.75
] | [
125.5351791381836,
47.101593017578125,
-63.923763275146484,
-220.1458282470703,
137.26036071777344,
65.6171646118164,
-853.0949096679688,
-299.6944580078125,
162.66851806640625,
-50.11347961425781,
21.91584014892578,
1.1624935865402222,
10.947220802307129,
128.08277893066406,
30.13011550... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])[N:4]=[C:5]([H:21])[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H:20... | [
3.8880279064178467,
2.882335901260376,
0.26468899846076965,
3.898487091064453,
1.778965950012207,
0.6890339851379395,
2.7694408893585205,
1.3704270124435425,
1.2196589708328247,
1.3930389881134033,
1.5686219930648804,
0.8449230194091797,
1.0056320428848267,
2.606760025024414,
0.411482989... | [
-1549169
] | [
33.77457046508789,
88.66336822509766,
-58.04368591308594,
-126.64112854003906,
70.31842041015625,
15.485474586486816,
-152.9193115234375,
-119.58968353271484,
95.14165496826172,
74.59545135498047,
-118.32157135009766,
27.159164428710938,
-21.38804054260254,
230.07406616210938,
7.02919006... |
[H+:46].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]/3\[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])/[C:33]/4=[C-:42]\[C:41](=[C:40](/[C:39](=[C:38]=[C:37]=[C:36](/[C:35](=[C:34]4/[H:49])/... | [
0.5050359964370728,
1.123805046081543,
-2.193726062774658,
0.6240379810333252,
1.818037986755371,
-1.2974189519882202,
1.6286439895629883,
2.0203709602355957,
-0.4151580035686493,
2.688554048538208,
1.204537034034729,
-0.29186001420021057,
2.927830934524536,
0.04859599843621254,
-1.15016... | [
-1549072.5
] | [
4.1508941650390625,
-96.20098876953125,
-116.46443939208984,
-59.52103805541992,
141.65164184570312,
112.97278594970703,
-47.71024703979492,
40.461429595947266,
48.58195495605469,
38.79399108886719,
-98.15045928955078,
-54.510257720947266,
-77.79569244384766,
184.2156219482422,
119.04404... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
2.3380470275878906,
2.516516923904419,
-0.35705500841140747,
2.2327709197998047,
1.8500369787216187,
0.6478890180587769,
3.116636037826538,
0.9242780208587646,
1.0904489755630493,
4.32675313949585,
0.5380250215530396,
0.6024730205535889,
4.801502227783203,
0.9890729784965515,
-0.49443399... | [
-1549659.125
] | [
4.688795566558838,
2.5408823490142822,
-5.292351245880127,
-8.771161079406738,
1.0458632707595825,
4.939303874969482,
-2.155510663986206,
-4.237148284912109,
7.866983413696289,
12.56264877319336,
-5.467779159545898,
-0.7011107802391052,
-15.489700317382812,
11.742435455322266,
-4.4124779... |
[H+:16].[H+:46].[H:15][C:13]1=[C-:12][C:11](=[C:10]([C:9]2=[C:14]1[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]/3\[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])/[C:33]/4=[C-:42]\[C:41](=[C:40](/[C:39](=[C:38]=[C:37]=[C:36](/[C:35](=[C:34]4/[H:4... | [
-1.7700740098953247,
-2.3093700408935547,
-2.430253028869629,
-1.7098679542541504,
-2.7435410022735596,
-1.3869719505310059,
-2.4827959537506104,
-2.1778600215911865,
-0.4054340124130249,
-3.3832859992980957,
-1.200011968612671,
-0.3340440094470978,
-3.535304069519043,
-0.5288630127906799,... | [
-1549134.625
] | [
10.585341453552246,
58.37273406982422,
-198.71029663085938,
-84.2747802734375,
58.87418746948242,
150.84461975097656,
-36.2812614440918,
-77.41937255859375,
180.31858825683594,
5.859288692474365,
30.48893928527832,
-90.36759948730469,
-107.01789093017578,
90.01112365722656,
159.083557128... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.784500002861023,
-4.723515033721924,
-0.20177899301052094,
-0.7999789714813232,
-4.089674949645996,
-0.5160009860992432,
-0.7656159996986389,
-2.7691760063171387,
-0.8164209723472595,
-1.7191380262374878,
-1.8211710453033447,
-0.6058359742164612,
-2.9613139629364014,
-2.102051019668579,... | [
-1549665.25
] | [
-5.602113723754883,
-2.2661051750183105,
2.3163247108459473,
6.677935600280762,
-2.129053831100464,
-2.2881650924682617,
5.186745643615723,
0.23477239906787872,
-8.33424186706543,
-5.598629951477051,
13.286368370056152,
4.282580852508545,
2.612612724304199,
-19.277971267700195,
-3.578566... |
[H+:22].[H+:25].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C-:23]([H:24])[C:2](=[O:1])/[N:3]=[N:4]\[C-:5]([H:21])[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[... | [
-1.5228919982910156,
-3.565556049346924,
-1.5449559688568115,
-1.7523419857025146,
-3.25189208984375,
-0.5154569745063782,
-0.9276040196418762,
-2.705328941345215,
0.4408450126647949,
0.29236701130867004,
-2.5142180919647217,
0.4179759919643402,
1.0091400146484375,
-2.9187190532684326,
-... | [
-1549066.625
] | [
68.23106384277344,
-84.13776397705078,
-250.082275390625,
-117.29005432128906,
91.95425415039062,
253.60702514648438,
-205.9185028076172,
-7.414388656616211,
102.76406860351562,
143.76564025878906,
-27.3682918548584,
-90.2110366821289,
-41.069725036621094,
93.07484436035156,
202.72558593... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-0.6500399708747864,
-4.062621116638184,
-0.24288299679756165,
-0.5500990152359009,
-3.655064105987549,
0.804099977016449,
0.4813680052757263,
-2.898948907852173,
1.3866859674453735,
1.4681739807128906,
-2.417520046234131,
0.8458880186080933,
1.6651209592819214,
-2.5412299633026123,
-0.5... | [
-1549070
] | [
4.680741786956787,
-66.40280151367188,
-156.72921752929688,
-35.78276443481445,
95.78804016113281,
184.71713256835938,
-174.01034545898438,
-61.798988342285156,
154.64097595214844,
98.3713150024414,
26.2966365814209,
-144.02403259277344,
-30.222227096557617,
23.549583435058594,
198.00148... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-3.690026044845581,
-1.1332420110702515,
2.1992409229278564,
-3.8042800426483154,
-1.3068779706954956,
0.936706006526947,
-2.9209721088409424,
-1.761726975440979,
0.03397100046277046,
-1.72468900680542,
-2.0219271183013916,
0.36795398592948914,
-0.9533510208129883,
-2.73649001121521,
-0.... | [
-1549149.625
] | [
6.912607192993164,
-22.82543182373047,
-109.98170471191406,
-72.06476593017578,
52.47909164428711,
134.39781188964844,
-114.79979705810547,
29.390853881835938,
23.667362213134766,
128.27618408203125,
-88.3246841430664,
-76.23487091064453,
-55.61190414428711,
119.10765075683594,
180.20712... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
1.964393973350525,
3.9774529933929443,
0.257627010345459,
2.451711893081665,
2.9991838932037354,
0.7799170017242432,
1.7505600452423096,
1.9404890537261963,
1.2687040567398071,
0.5093460083007812,
1.5303380489349365,
0.8761780261993408,
-0.3919430077075958,
2.3357059955596924,
0.46815600... | [
-1549663.75
] | [
-2.5487420558929443,
2.8662493228912354,
-3.774550199508667,
5.920793533325195,
0.8733903765678406,
4.697020530700684,
1.7360846996307373,
0.60797518491745,
10.37618350982666,
-7.190300464630127,
-10.319558143615723,
-1.1083335876464844,
11.253244400024414,
10.5216064453125,
2.7742817401... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.1029269695281982,
-3.340320110321045,
0.029412999749183655,
-0.16653500497341156,
-2.8267600536346436,
0.6493549942970276,
-0.26662400364875793,
-1.5209120512008667,
1.2317450046539307,
-1.3996039628982544,
-0.7592250108718872,
1.245074987411499,
-2.547034978866577,
-1.1258829832077026,... | [
-1549095.75
] | [
34.711158752441406,
18.039453506469727,
10.476662635803223,
-137.27854919433594,
99.36180114746094,
-4.504837989807129,
-116.53060150146484,
-64.45174407958984,
-95.84303283691406,
-99.25617980957031,
-49.35404586791992,
-73.75643920898438,
87.0828628540039,
245.2008056640625,
201.440719... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.557594060897827,
-2.4869930744171143,
-1.5525319576263428,
-3.229552984237671,
-2.179533004760742,
-0.5960230231285095,
-2.7645530700683594,
-1.9814029932022095,
0.664222002029419,
-1.4983350038528442,
-1.6661150455474854,
1.067463994026184,
-0.46655601263046265,
-1.9644379615783691,
... | [
-1549664.5
] | [
4.9077253341674805,
-0.655040442943573,
-2.587383270263672,
-7.3496928215026855,
-1.7494014501571655,
-1.2247942686080933,
-3.716383218765259,
-5.672910690307617,
7.696008205413818,
7.525084972381592,
3.2880635261535645,
9.009931564331055,
-11.31000804901123,
-5.669232368469238,
-9.65167... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
1.9450080394744873,
-2.1362719535827637,
2.4664840698242188,
2.032766103744507,
-2.534691095352173,
1.2330329418182373,
2.8204729557037354,
-1.9890559911727905,
0.1991720050573349,
3.6534509658813477,
-1.1256959438323975,
0.16447000205516815,
3.867173910140991,
-0.5237939953804016,
1.045... | [
-1549144.875
] | [
28.442657470703125,
-39.55607986450195,
-107.32540130615234,
-37.348270416259766,
82.2826919555664,
123.76737976074219,
-189.3885040283203,
-192.30506896972656,
106.37521362304688,
53.10791015625,
-124.13219451904297,
-389.1009826660156,
87.67741394042969,
340.64678955078125,
474.0755004... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
2.118232011795044,
2.682878017425537,
-0.30536800622940063,
2.016669988632202,
2.3151590824127197,
0.8413699865341187,
2.7252249717712402,
1.3146710395812988,
1.423156976699829,
3.7343990802764893,
0.5411040186882019,
0.9328070282936096,
4.115096092224121,
0.599481999874115,
-0.285019010... | [
-1549660.5
] | [
6.394307613372803,
-1.6086432933807373,
-5.290891647338867,
-2.0445475578308105,
0.6120461225509644,
7.481114864349365,
-2.3413004875183105,
-0.5237048268318176,
6.100780010223389,
9.943904876708984,
-8.554102897644043,
0.5869861841201782,
-13.063691139221191,
14.000988960266113,
-5.5706... |
[H+:22].[H+:44].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])[C-:5]([H:21])/[N:4]=[N:3]\[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]/3\[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])[c:33]4[c:34]([c:35]([c:36]([c:37]5[c:42]4[C:41](=[C-:40][C:39](=[C:38]5[H:46])[... | [
-0.5458459854125977,
-4.324297904968262,
-0.11142700165510178,
-1.1649669408798218,
-3.687933921813965,
0.5285660028457642,
-0.7710270285606384,
-2.561387062072754,
1.3028839826583862,
0.30614998936653137,
-2.012847900390625,
1.3559199571609497,
1.3303229808807373,
-2.535820960998535,
0.... | [
-1549089.375
] | [
157.778564453125,
-163.96676635742188,
-166.14434814453125,
-209.92715454101562,
189.21759033203125,
193.7735137939453,
-253.87123107910156,
-49.485225677490234,
51.84150314331055,
175.49325561523438,
4.312231063842773,
-50.85920715332031,
-32.42899703979492,
267.4960632324219,
218.59526... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])[N:4]=[C:5]([H:21])[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H:20... | [
-2.6674580574035645,
-4.288647174835205,
0.24848000705242157,
-1.4766550064086914,
-3.8583528995513916,
0.46420401334762573,
-1.1839120388031006,
-2.464808940887451,
0.7215290069580078,
-2.049767017364502,
-1.4780160188674927,
0.5241109728813171,
-3.352966070175171,
-1.6696079969406128,
... | [
-1549017.625
] | [
95.49710845947266,
37.48821258544922,
7.210616111755371,
-191.01150512695312,
119.87190246582031,
2.3450191020965576,
-330.41424560546875,
-176.29393005371094,
-166.12002563476562,
-85.50894165039062,
10.357881546020508,
-16.982961654663086,
67.21942901611328,
134.68130493164062,
29.4364... |
[H+:25].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])/[S+:31]=[C:30]/3\[N-:29][N:28]=[C:27]([S:52]3)[S:26][C-:23]([H:24])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:... | [
3.541440963745117,
2.57020902633667,
0.9212179780006409,
3.835263967514038,
1.8847880363464355,
-0.15171000361442566,
2.907818078994751,
1.7041349411010742,
-1.1254500150680542,
1.4519259929656982,
1.7366900444030762,
-1.102126955986023,
0.8164460062980652,
2.3499560356140137,
-0.3993709... | [
-1549144.75
] | [
29.989646911621094,
-56.71164321899414,
-89.92646789550781,
-206.27064514160156,
131.037841796875,
118.20368194580078,
-77.1578369140625,
221.0615997314453,
222.10130310058594,
174.5601043701172,
-175.09521484375,
-186.00335693359375,
-174.8926239013672,
264.66168212890625,
295.382598876... |
[H:46][C-:38]=[C:39]([H:45])[C:40](=[C:41]([H:43])[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N:28]=[C:27]([S:52]2)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N+:3](=[N+:4]=[C:5]([H:21])[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:16])[H:15])[H:1... | [
-2.4232449531555176,
-3.6490609645843506,
1.3021550178527832,
-1.3815449476242065,
-2.91359806060791,
1.0297420024871826,
-1.4425560235977173,
-1.4947420358657837,
0.7096390128135681,
-2.6234469413757324,
-0.8209409713745117,
0.482914000749588,
-3.8573920726776123,
-1.3742469549179077,
0... | [
-1548985.5
] | [
98.445556640625,
72.7689437866211,
-37.53175354003906,
-200.86451721191406,
62.56473159790039,
10.757522583007812,
-482.8486022949219,
-399.4562072753906,
2.6820178031921387,
-65.50625610351562,
-30.25982093811035,
-5.529906749725342,
63.92005920410156,
180.47711181640625,
-1.32786345481... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-3.498012065887451,
-3.5415151119232178,
1.115921974182129,
-2.457658052444458,
-2.921962022781372,
1.04898202419281,
-2.3247599601745605,
-1.5964410305023193,
0.812283992767334,
-3.2636990547180176,
-0.6454839706420898,
0.5682700276374817,
-4.517624855041504,
-0.8896129727363586,
0.5703... | [
-1549663.875
] | [
-7.50034761428833,
-2.4169771671295166,
-0.407158762216568,
8.371542930603027,
-0.5674153566360474,
2.498727798461914,
7.454336643218994,
0.8886092305183411,
2.0474374294281006,
-6.706658840179443,
11.299610137939453,
-3.219176769256592,
1.55412757396698,
-19.290634155273438,
4.015868186... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.0413661003112793,
-3.2952489852905273,
0.1087070032954216,
-2.32438588142395,
-2.7158091068267822,
-0.9147030115127563,
-1.4590339660644531,
-2.4533679485321045,
-1.9303840398788452,
-0.0964139997959137,
-2.3736560344696045,
-1.8961420059204102,
0.5374730229377747,
-2.397671937942505,
... | [
-1549658.625
] | [
3.7357442378997803,
-0.9551171660423279,
2.9235527515411377,
-3.943262815475464,
-6.351884841918945,
-7.057300090789795,
-3.212083339691162,
-2.5241410732269287,
-8.842016220092773,
10.381007194519043,
-0.30612680315971375,
-4.109653949737549,
-18.10835838317871,
-2.4648642539978027,
4.7... |
[H+:47].[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41](/[H:43])\[C:42]1=[C:37]=[C:36]=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N-:28]/[C:27](=[S+:26]\[C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:... | [
2.7273290157318115,
0.31880998611450195,
2.711884021759033,
3.5533430576324463,
0.3517889976501465,
1.6586500406265259,
3.630549907684326,
1.4927740097045898,
0.7523300051689148,
2.4844889640808105,
2.1207809448242188,
0.28685998916625977,
1.3132649660110474,
1.9770580530166626,
0.732849... | [
-1549093.625
] | [
98.0584716796875,
15.166098594665527,
-124.87326049804688,
-191.67433166503906,
163.11119079589844,
111.34591674804688,
-761.914306640625,
-18.18670082092285,
813.8964233398438,
10.235891342163086,
6.871551990509033,
-30.641183853149414,
-17.105350494384766,
22.83257293701172,
79.6553955... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.3989830017089844,
-3.6990959644317627,
-1.298967957496643,
-1.6941850185394287,
-3.3006529808044434,
-0.1930840015411377,
-0.8754199743270874,
-2.610590934753418,
0.6361290216445923,
0.4188460111618042,
-2.2209830284118652,
0.4333829879760742,
0.8655819892883301,
-2.011910915374756,
-... | [
-1549663.5
] | [
2.1196064949035645,
-0.21042868494987488,
-6.898677349090576,
-2.3812673091888428,
-4.809394836425781,
8.088211059570312,
-0.4759351909160614,
0.5384730100631714,
3.586327075958252,
14.288495063781738,
0.16139617562294006,
4.633131980895996,
-18.672142028808594,
-4.255648612976074,
-8.32... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-0.4496630132198334,
-1.6103500127792358,
-2.45686411857605,
0.02950499951839447,
-2.4655120372772217,
-1.7486850023269653,
-0.5067939758300781,
-2.9617910385131836,
-0.6085969805717468,
-1.572064995765686,
-2.535007953643799,
0.12224800139665604,
-2.3189730644226074,
-1.5741130113601685,
... | [
-1549656.5
] | [
-5.3154120445251465,
3.3130664825439453,
-1.1883385181427002,
3.3493053913116455,
-5.610665798187256,
-4.139001846313477,
1.1675996780395508,
-10.510987281799316,
2.5610389709472656,
-8.329048156738281,
1.675351619720459,
6.39530611038208,
13.340641975402832,
-2.410139799118042,
-12.9187... |
[H+:22].[H+:25].[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41](/[H:43])\[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])/[S+:31]=[C:30]/2\[N:29]=[N:28]/[C:27](=[S+:26]\[C-:23]([H:24])[C:2](=[O:1])[N-:3]/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:1... | [
-3.5239760875701904,
-2.197550058364868,
-1.679190993309021,
-3.7455830574035645,
-1.8058639764785767,
-0.676110029220581,
-3.078902006149292,
-1.937582015991211,
0.4655190110206604,
-1.872802972793579,
-2.3941490650177,
0.6692730188369751,
-1.05274498462677,
-2.434242010116577,
-0.40446... | [
-1549162.125
] | [
60.20488357543945,
-94.24962615966797,
-245.4995574951172,
-136.1165771484375,
112.94178771972656,
207.3003387451172,
-104.5365982055664,
27.971960067749023,
133.82040405273438,
58.87529373168945,
-18.241762161254883,
-55.04674530029297,
-86.04642486572266,
45.72008514404297,
71.56960296... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-0.6945940256118774,
-2.8638970851898193,
2.2769570350646973,
-0.9853259921073914,
-3.335390090942383,
1.2061829566955566,
-0.21764199435710907,
-3.2784340381622314,
0.08897600322961807,
0.9713900089263916,
-2.6447060108184814,
0.0791739970445633,
1.6193029880523682,
-2.5771749019622803,
... | [
-1549663.75
] | [
0.8152472376823425,
0.9210082292556763,
4.393998146057129,
-4.615942478179932,
-3.662864923477173,
2.658616781234741,
-3.693591833114624,
-11.145646095275879,
-23.0966796875,
13.52004337310791,
9.596210479736328,
10.075841903686523,
-16.39820098876953,
-10.403553009033203,
-6.67418479919... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.7070651054382324,
-2.524538993835449,
-2.367734909057617,
-2.602958917617798,
-2.789699077606201,
-1.2778719663619995,
-1.4940309524536133,
-2.778848886489868,
-0.517615020275116,
-0.3663100004196167,
-2.623939037322998,
-0.9922249913215637,
0.5887029767036438,
-2.810858964920044,
-0.... | [
-1549098.375
] | [
-3.997584104537964,
30.647172927856445,
-189.42153930664062,
-58.972408294677734,
-13.285881042480469,
161.84927368164062,
-183.9327392578125,
-47.76356887817383,
144.49667358398438,
-11.032857894897461,
21.74869155883789,
-142.6071319580078,
11.139898300170898,
-19.643152236938477,
202.... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-3.5466580390930176,
-1.5613869428634644,
-0.9323049783706665,
-3.84932804107666,
-1.2059489488601685,
0.18723200261592865,
-3.20987606048584,
-1.5657780170440674,
1.3290990591049194,
-1.9532619714736938,
-2.0659120082855225,
1.4954220056533813,
-1.1907249689102173,
-2.3259670734405518,
... | [
-1549658.625
] | [
3.8060004711151123,
-2.0703392028808594,
-2.412022829055786,
-10.05307674407959,
-2.1954386234283447,
2.2660791873931885,
-5.763304710388184,
-1.788726806640625,
5.855533123016357,
9.443394660949707,
-5.344733715057373,
5.007693767547607,
-16.640302658081055,
5.869759559631348,
-8.393184... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
2.2775208950042725,
3.028691053390503,
-1.4901729822158813,
1.2079689502716064,
2.4595730304718018,
-1.438599944114685,
0.9867110252380371,
1.2096199989318848,
-0.9683110117912292,
1.8500679731369019,
0.3020550012588501,
-0.4396800100803375,
3.1119260787963867,
0.4984849989414215,
-0.376... | [
-1549658.875
] | [
7.862984657287598,
2.149158239364624,
0.7752530574798584,
-8.232242584228516,
0.25560373067855835,
-3.704834461212158,
-5.840205192565918,
-3.807382106781006,
-2.189622163772583,
8.021265983581543,
-7.025531768798828,
5.720520496368408,
-7.183184623718262,
15.150703430175781,
-7.47546577... |
[H+:16].[H+:25].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])/[S+:31]=[C:30]/3\[N-:29][N:28]=[C:27]([S:52]3)[S:26][C-:23]([H:24])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([C:9]5=[C:14]4[C:13](=[C-:12][C:11](=[C:10]5[H:18])[H:17])[H:15]... | [
-1.9553200006484985,
-3.6039879322052,
0.4216940104961395,
-2.3972890377044678,
-2.9464499950408936,
-0.5191010236740112,
-1.760462999343872,
-2.127758026123047,
-1.5066889524459839,
-0.5532220005989075,
-1.8986469507217407,
-1.6058789491653442,
0.3468500077724457,
-2.59977388381958,
-1.... | [
-1549146.5
] | [
-1.7760432958602905,
25.76274299621582,
-50.784584045410156,
-39.56805419921875,
12.238788604736328,
27.35688018798828,
-222.48428344726562,
-54.86592102050781,
37.04627227783203,
100.4041519165039,
45.38054275512695,
-46.5849723815918,
-13.886384963989258,
34.0921516418457,
20.955120086... |
[H+:16].[H+:25].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])/[S+:31]=[C:30]/3\[N-:29][N:28]=[C:27]([S:52]3)[S:26][C-:23]([H:24])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([C:9]5=[C:14]4[C:13](=[C-:12][C:11](=[C:10]5[H:18])[H:17])[H:15]... | [
4.555383205413818,
1.0603760480880737,
0.8084070086479187,
4.837721824645996,
0.516040027141571,
-0.3516860008239746,
4.1794819831848145,
0.9285789728164673,
-1.5195709466934204,
2.8939640522003174,
1.465569019317627,
-1.6803549528121948,
2.141814947128296,
1.6735830307006836,
-0.8149060... | [
-1549145.75
] | [
27.734474182128906,
-42.46269607543945,
-106.91539764404297,
-177.72064208984375,
187.2361297607422,
96.18067169189453,
-14.674087524414062,
209.47109985351562,
326.4522705078125,
112.67523193359375,
-25.728954315185547,
-149.5260467529297,
-151.5977020263672,
90.42529296875,
231.7303619... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
0.4130629897117615,
2.7508349418640137,
1.6836450099945068,
1.1129130125045776,
2.892237901687622,
0.7077230215072632,
0.7596060037612915,
2.6383659839630127,
-0.5742509961128235,
-0.34381699562072754,
2.031270980834961,
-1.0900850296020508,
-1.3788959980010986,
1.7738410234451294,
-0.38... | [
-1549662
] | [
-6.251941204071045,
-1.1000316143035889,
3.09696364402771,
6.526523113250732,
3.7308645248413086,
0.6934005618095398,
4.798935890197754,
4.913195610046387,
-8.303317070007324,
-8.50139045715332,
-4.317359924316406,
-6.941655158996582,
12.196633338928223,
8.238080024719238,
11.49662494659... |
[H+:46].[H+:47].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]\3/[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])[C:33]4=[C-:42]/[C:41](=[C:40](/[C:39](=[C-:38][C:37]#[C:36][C:35](=[C:34]4[H:49... | [
-4.379341125488281,
-1.0131889581680298,
1.811830997467041,
-4.20108699798584,
-1.3493740558624268,
0.5596010088920593,
-3.944936990737915,
-0.4029900133609772,
-0.4996829926967621,
-3.306088924407959,
0.61872398853302,
-0.4636400043964386,
-3.087594985961914,
1.0979429483413696,
0.49570... | [
-1549057.625
] | [
30.9184627532959,
-31.442737579345703,
-113.03170013427734,
-45.61064910888672,
126.75724029541016,
113.95523834228516,
-106.49530792236328,
-197.05880737304688,
156.7655029296875,
19.02864646911621,
-43.764015197753906,
-387.19549560546875,
95.53170776367188,
285.0475769042969,
479.4922... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.9805530309677124,
-3.598241090774536,
-0.24124999344348907,
-1.1574939489364624,
-2.679896116256714,
-0.027765000239014626,
-1.5377780199050903,
-1.3080060482025146,
0.19728699326515198,
-2.873771905899048,
-0.8599219918251038,
0.15348200500011444,
-3.9625959396362305,
-1.65868103504180... | [
-1548963.5
] | [
51.76115036010742,
50.59646224975586,
1.8188905715942383,
-151.17483520507812,
61.3422737121582,
12.023614883422852,
-159.9407501220703,
-152.39398193359375,
-81.60477447509766,
-74.66838073730469,
-81.06745147705078,
-40.312129974365234,
50.65462875366211,
340.17822265625,
120.325851440... |
[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41]([H:43])[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N:28]=[C:27]([S:52]2)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N+:3](=[N+:4]=[C:5]([H:21])[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:16])[H:15])[... | [
-2.2152440547943115,
-3.67352294921875,
1.5757449865341187,
-1.1610339879989624,
-2.9526679515838623,
1.30861496925354,
-1.1964629888534546,
-1.569735050201416,
0.856427013874054,
-2.3554959297180176,
-0.9212700128555298,
0.48871201276779175,
-3.598093032836914,
-1.4609830379486084,
0.44... | [
-1548981.125
] | [
98.6270523071289,
71.93463134765625,
-39.63710403442383,
-188.77650451660156,
49.24994659423828,
-2.85404109954834,
-510.343017578125,
-404.56341552734375,
7.494711399078369,
-62.3603630065918,
-26.500102996826172,
-9.108785629272461,
71.365966796875,
156.36839294433594,
0.68435865640640... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-2.3002750873565674,
-4.316333770751953,
-0.32910099625587463,
-2.493870973587036,
-3.319844961166382,
0.33328598737716675,
-1.5423920154571533,
-2.500108003616333,
0.8417320251464844,
-0.19513699412345886,
-2.499824047088623,
0.6726580262184143,
0.4389829933643341,
-3.42036509513855,
0.... | [
-1549666.125
] | [
3.0301296710968018,
-5.473620891571045,
-4.628878593444824,
-5.6126251220703125,
2.986313581466675,
5.159299850463867,
-3.710967540740967,
2.9483578205108643,
6.85654878616333,
12.400753021240234,
3.892638921737671,
0.2851674258708954,
-15.342607498168945,
-10.969038963317871,
-5.4632945... |
[H+:25].[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41](/[H:43])\[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])/[S+:31]=[C:30]/2\[N-:29][N:28]=[C:27]([S:52]2)/[S+:26]=[C:23](/[H:24])\[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:... | [
-4.123993873596191,
-1.5191919803619385,
-0.5312730073928833,
-3.5089290142059326,
-0.7208349704742432,
-1.362265944480896,
-2.2760539054870605,
-0.7639909982681274,
-1.95844304561615,
-1.3220399618148804,
-1.6325819492340088,
-1.529189944267273,
-1.4015990495681763,
-2.500227928161621,
... | [
-1549057.875
] | [
77.68326568603516,
69.30626678466797,
-86.68632507324219,
-104.22251892089844,
-15.588628768920898,
60.84640884399414,
-117.47975158691406,
-268.713623046875,
200.54214477539062,
62.59098434448242,
19.27878761291504,
-47.727745056152344,
-103.78804016113281,
48.981849670410156,
74.497657... |
[H+:44].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]/3\[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])[c:33]4[c:34]([c:35]([c:36]([c:37]5[c:42]4[C:41](=[C-:40][C:39](=[C:38]5[H:46])[H:45])[H... | [
2.9281060695648193,
3.36401104927063,
1.860664963722229,
3.114824056625366,
2.829646110534668,
0.6912829875946045,
2.0732460021972656,
2.616307020187378,
-0.1327430009841919,
0.6921719908714294,
2.6700971126556396,
0.26025599241256714,
-0.26565301418304443,
2.042917013168335,
-0.59134799... | [
-1549196.875
] | [
24.730714797973633,
-50.53410339355469,
-95.72468566894531,
-170.88516235351562,
88.21443176269531,
132.5370330810547,
-84.61888122558594,
118.65812683105469,
194.75350952148438,
-62.97995376586914,
-46.67285919189453,
-53.96828079223633,
15.49012279510498,
164.5067138671875,
278.0760803... |
[H+:25].[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41](/[H:43])\[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])/[S+:31]=[C:30]/2\[N-:29][N:28]=[C:27]([S:52]2)/[S+:26]=[C:23](/[H:24])\[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:... | [
2.258012056350708,
2.6815268993377686,
0.8260980248451233,
2.9536259174346924,
2.421781063079834,
-0.2890099883079529,
2.3736960887908936,
2.242724895477295,
-1.5065319538116455,
0.9730740189552307,
1.7703419923782349,
-1.7448960542678833,
-0.018804000690579414,
1.9747320413589478,
-1.10... | [
-1549029.125
] | [
66.56548309326172,
-33.16708755493164,
-117.21888732910156,
-193.67515563964844,
40.77338790893555,
94.85968780517578,
-427.997314453125,
353.3236999511719,
598.8379516601562,
129.66500854492188,
-45.809600830078125,
-87.57734680175781,
-90.41159057617188,
124.4344711303711,
175.16035461... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-1.289052963256836,
-3.462188959121704,
1.3240900039672852,
-1.9310380220413208,
-3.213826894760132,
0.33023801445961,
-1.4380639791488647,
-2.7783288955688477,
-0.8539609909057617,
-0.19424200057983398,
-2.341075897216797,
-1.1923609972000122,
0.7911980152130127,
-2.3890109062194824,
-0... | [
-1549663.625
] | [
6.643533706665039,
-0.7659727931022644,
3.5365190505981445,
-7.065107345581055,
-2.958195447921753,
-0.9188737273216248,
-4.90413236618042,
-1.54512357711792,
-8.93760871887207,
9.685853004455566,
2.85801362991333,
-4.607801914215088,
-14.52815055847168,
-6.814940929412842,
8.98355484008... |
[H:46][C-:38]=[C:39]([H:45])[C:40](=[C:41]([H:43])[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N:28]=[C:27]([S:52]2)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N+:3](=[N+:4]=[C:5]([H:21])[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:16])[H:15])[H:1... | [
-1.5029890537261963,
-4.041740894317627,
-0.4883449971675873,
-0.5374249815940857,
-3.2095699310302734,
-0.7051870226860046,
-0.7193769812583923,
-1.7667959928512573,
-0.7216280102729797,
-1.9621080160140991,
-1.1611260175704956,
-0.5309540033340454,
-3.1190059185028076,
-1.864583015441894... | [
-1548981
] | [
89.9119644165039,
78.20401000976562,
-27.874961853027344,
-211.05606079101562,
58.086124420166016,
57.15399169921875,
-363.2826232910156,
-375.491455078125,
-9.970508575439453,
-73.24383544921875,
-56.43086624145508,
2.053680658340454,
42.71877670288086,
276.8283386230469,
29.27948760986... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-3.805299997329712,
-2.9934589862823486,
0.2300570011138916,
-3.6273670196533203,
-1.912179946899414,
0.7461109757423401,
-2.427215099334717,
-1.424430012702942,
1.1569629907608032,
-1.1955759525299072,
-1.7848759889602661,
0.7027289867401123,
-0.8924999833106995,
-2.966628074645996,
0.3... | [
-1549664
] | [
0.18223223090171814,
-3.545262098312378,
-3.6241037845611572,
-4.97463321685791,
1.9646351337432861,
4.308988094329834,
-1.4630588293075562,
0.40866830945014954,
11.725699424743652,
11.171577453613281,
4.546383380889893,
-6.061644554138184,
-16.81561279296875,
-8.602716445922852,
4.71511... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-4.317118167877197,
-0.06798700243234634,
0.14997699856758118,
-4.074668884277344,
0.4727869927883148,
-0.9047719836235046,
-3.4602038860321045,
-0.12383099645376205,
-1.9648890495300293,
-2.5528879165649414,
-1.141724944114685,
-1.9484330415725708,
-2.220552921295166,
-1.734002947807312,
... | [
-1549658.125
] | [
1.4156723022460938,
-3.002608060836792,
2.5370748043060303,
-7.315944194793701,
-0.199611634016037,
-6.152938365936279,
-7.411343574523926,
0.1288430094718933,
-9.587255477905273,
6.381760120391846,
-7.624364376068115,
-4.295032024383545,
-13.36232852935791,
12.28976821899414,
5.38443279... |
[H:46][C-:38]=[C:39]([H:45])[C:40](=[C:41]([H:43])[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])[S:31][C:30]2=[N:29][N:28]=[C:27]([S:52]2)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N+:3](=[N+:4]=[C:5]([H:21])[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:17])[H:16])[H:15])[H:1... | [
-3.4417569637298584,
-2.8995230197906494,
1.1009440422058105,
-2.229526996612549,
-2.425926923751831,
0.939096987247467,
-1.9262690544128418,
-1.028857946395874,
0.6692630052566528,
-2.845966100692749,
-0.09199299663305283,
0.4248479902744293,
-4.151051044464111,
-0.3301199972629547,
0.3... | [
-1549110
] | [
115.68824768066406,
53.19609451293945,
-27.9670467376709,
-205.24365234375,
94.82596588134766,
-3.9985992908477783,
-602.704345703125,
-285.4024658203125,
-75.40501403808594,
-78.03264617919922,
1.8886831998825073,
-14.211362838745117,
64.71508026123047,
127.77882385253906,
23.5649032592... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
-0.026305999606847763,
-3.257786989212036,
-2.1261649131774902,
0.3434700071811676,
-3.213536024093628,
-0.9760800004005432,
-0.2891579866409302,
-2.5874900817871094,
0.044534001499414444,
-1.4500360488891602,
-1.877187967300415,
0.06405799835920334,
-2.0483639240264893,
-1.521749019622802... | [
-1549662.375
] | [
-5.173087120056152,
1.4561123847961426,
-5.09382963180542,
7.174135684967041,
-5.498056888580322,
1.6561402082443237,
3.3319175243377686,
1.2248997688293457,
9.007838249206543,
-12.07695484161377,
4.225991249084473,
3.645458221435547,
13.784988403320312,
-8.551142692565918,
-12.225512504... |
[H+:25].[H:46]/[C-:38]=[C:39](\[H:45])/[C:40](=[C:41](/[H:43])\[C:42]1=[C-:37][C:36](=[C:35]([C:34](=[C:33]1[C:32]([H:50])([H:51])/[S+:31]=[C:30]\2/[N-:29][N:28]=[C:27]([S:52]2)/[S+:26]=[C:23](/[H:24])\[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]3=[C:7]([N:8]([c:9]4[c:14]3[c:13]([c:12]([c:11]([c:10]4[H:18])[H:... | [
2.975719928741455,
1.8723210096359253,
-1.954759955406189,
3.694040060043335,
1.7473620176315308,
-1.0058469772338867,
3.2244091033935547,
2.114492893218994,
0.21163900196552277,
1.8370529413223267,
2.156994104385376,
0.6412420272827148,
0.8089079856872559,
1.9008630514144897,
-0.2764649... | [
-1549187.5
] | [
-17.963632583618164,
-6.961428642272949,
-50.49584197998047,
-123.23573303222656,
57.73068618774414,
57.12112045288086,
-83.94883728027344,
10.737034797668457,
81.4547119140625,
-60.4225959777832,
-27.90777587890625,
-117.4500503540039,
21.028459548950195,
63.92842483520508,
221.85816955... |
[H+:47].[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[C-:36]=[C:35]([C:34](=[C:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N-:28]/[C:27](=[S+:26]\[C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:... | [
-2.5459558963775635,
-3.468156099319458,
0.34026598930358887,
-2.8305160999298096,
-2.474318027496338,
0.8082849979400635,
-2.007788896560669,
-1.412781000137329,
1.3032419681549072,
-0.883014976978302,
-1.2054229974746704,
0.795898973941803,
-0.08313000202178955,
-2.2226929664611816,
0.... | [
-1549113.75
] | [
45.25998306274414,
-112.57720947265625,
-63.659393310546875,
-102.3726577758789,
153.86817932128906,
103.139892578125,
-171.31837463378906,
-16.765384674072266,
62.011695861816406,
133.8352813720703,
-39.662471771240234,
-55.75446701049805,
-140.3319091796875,
206.025146484375,
96.048919... |
[H:46]\[C-:38]=[C:39](/[H:45])\[C:40](=[C:41](\[H:43])/[C-:42]=[C:33](/[C:34](=[C:35](/[H:48])\[C:36](=[C-2:37])[H:47])/[H:49])\[C:32]([H:50])([H:51])/[S+:31]=[C:30]/1\[N+:29]#[N+:28]/[C:27](=[S+:26]\[C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]2=[C:7]([N:8]([c:9]3[c:14]2[c:13]([c:12]([c:1... | [
-1.213847041130066,
-4.242746829986572,
1.2954590320587158,
-0.40288400650024414,
-3.782378911972046,
0.34258800745010376,
-0.6242790222167969,
-2.53588604927063,
-0.36460500955581665,
-1.7713639736175537,
-1.7895159721374512,
-0.294854998588562,
-2.6840779781341553,
-1.9868229627609253,
... | [
-1548851.75
] | [
88.14466857910156,
53.57671356201172,
-111.65933990478516,
-220.84213256835938,
102.32323455810547,
118.50105285644531,
-554.2462158203125,
-412.6220397949219,
606.6415405273438,
41.785587310791016,
12.53410816192627,
-52.9644660949707,
-100.10311126708984,
71.70941162109375,
72.42237854... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
0.5221279859542847,
4.411078929901123,
0.3535029888153076,
1.2730779647827148,
3.572969913482666,
0.8024259805679321,
0.9116489887237549,
2.329962968826294,
1.2158609628677368,
-0.2017049938440323,
1.622035026550293,
0.8765649795532227,
-1.2898529767990112,
2.1699728965759277,
0.49537900... | [
-1549663.25
] | [
-4.161079406738281,
2.71962833404541,
-3.695739269256592,
6.045778274536133,
1.194420576095581,
4.725285530090332,
3.309588670730591,
-0.4468398988246918,
8.78921890258789,
-6.167736053466797,
-10.236478805541992,
-1.0779528617858887,
9.761794090270996,
13.323697090148926,
2.698325157165... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
1.6945500373840332,
1.6434229612350464,
-2.6297080516815186,
1.7418349981307983,
2.2509849071502686,
-1.5851470232009888,
2.5758628845214844,
2.004512071609497,
-0.5481380224227905,
3.515141010284424,
1.0354399681091309,
-0.37285301089286804,
3.6591548919677734,
0.0704369992017746,
-1.19... | [
-1549660.625
] | [
3.1654436588287354,
-4.589236736297607,
-4.492094039916992,
-2.941028356552124,
7.418673038482666,
-0.003122266847640276,
-0.4771898090839386,
6.019547939300537,
6.90929651260376,
11.065327644348145,
-6.762238025665283,
4.089378356933594,
-14.675349235534668,
5.932549953460693,
-12.02563... |
[H:45][c:39]1[c:40]([c:41]([c:42]2[c:37]([c:38]1[H:46])[c:36]([c:35]([c:34]([c:33]2[C:32]([H:50])([H:51])[S:31][C:30]3=[N:29][N:28]=[C:27]([S:52]3)[S:26][C:23]([H:24])([H:25])[C:2](=[O:1])[N:3]([H:22])/[N:4]=[C:5](\[H:21])/[C:6]4=[C:7]([N:8]([c:9]5[c:14]4[c:13]([c:12]([c:11]([c:10]5[H:18])[H:17])[H:16])[H:15])[H:19])[H... | [
2.149014949798584,
-3.824307918548584,
-1.4152380228042603,
1.1911900043487549,
-3.0884690284729004,
-1.3066240549087524,
1.2139060497283936,
-1.7928969860076904,
-0.916854977607727,
2.2486369609832764,
-1.0105890035629272,
-0.5183650255203247,
3.47002911567688,
-1.3801020383834839,
-0.5... | [
-1549661.625
] | [
7.312986850738525,
-3.549412488937378,
0.12504957616329193,
-7.959898471832275,
1.2289149761199951,
-2.4454617500305176,
-6.318050861358643,
2.4210410118103027,
-3.1210062503814697,
7.620815277099609,
9.394469261169434,
5.261390686035156,
-3.3584883213043213,
-17.748483657836914,
-7.3288... |
[H+:46].[H:16][c:12]1[c:11]([c:10]([c:9]2[c:14]([c:13]1[H:15])[C:6](=[C:7]([N:8]2[H:19])[H:20])/[C:5](=[N:4]/[N:3]([H:22])[C:2](=[O:1])[C:23]([H:24])([H:25])/[S+:26]=[C:27]/3\[N-:28][N:29]=[C:30]([S:52]3)[S:31][C:32]([H:50])([H:51])/[C:33]/4=[C-:42]\[C:41](=[C:40](/[C:39](=[C:38]=[C:37]=[C:36](/[C:35](=[C:34]4/[H:49])/... | [
-3.786210060119629,
-2.8868589401245117,
-0.5538759827613831,
-3.6362500190734863,
-2.0892679691314697,
0.2605000138282776,
-2.5288820266723633,
-1.6732070446014404,
0.9637320041656494,
-1.3272839784622192,
-2.1131811141967773,
0.762133002281189,
-0.962149977684021,
-3.147329092025757,
-... | [
-1549153
] | [
4.553115367889404,
-80.15026092529297,
-83.72258758544922,
-54.37945556640625,
114.77222442626953,
114.74799346923828,
-101.4510269165039,
38.87558364868164,
37.394981384277344,
74.2386703491211,
-87.3964614868164,
-64.06455993652344,
-104.56015014648438,
171.6757049560547,
156.186309814... |
[H+:74].[H:73]/[C-:7]=[N+:6](\[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])/[C:67]([H:68])([H:69])[C:65]([H:66])([H:70])[N+:9](=[C:8]([H:71])[H:72])[c:10]1[c:11]([c:12]([c:13]([c:14]([c:15]1[N:16]([H:42])/[C:17](=[C:19](\[H:41])/[C-:20]([H:40])[c:21]2[c:22]([c:23]([c:24]([c:25]([c:26]2[O:27][C:28]([H:29])([H:30])[H:31... | [
-3.159921884536743,
-6.847200870513916,
0.7862139940261841,
-2.7804410457611084,
-7.19415807723999,
-0.2970060110092163,
-2.344048023223877,
-7.164306163787842,
1.3909200429916382,
-4.146049976348877,
-7.2663397789001465,
0.899541974067688,
-3.194586992263794,
-5.503427982330322,
0.64698... | [
-1306547.25
] | [
26.059213638305664,
-141.03363037109375,
-99.64575958251953,
-21.943439483642578,
-4.546626567840576,
46.02611541748047,
-0.07548224925994873,
-12.186896324157715,
26.325899124145508,
-0.4494771659374237,
-12.310656547546387,
10.230419158935547,
-14.455035209655762,
160.38323974609375,
1... |
[H:70][c:65]1[c:66]([c:67]([c:62]([c:63]([c:64]1[H:71])[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C:10]([H:56])([H:57])[N:11]([H:55])[C:12](=[O:13])[C:14]([H:53])([H:54])[N:15]2[c:26]3[c:25]([c:24]([c:23]([c:22]([c:21]3[O:20][C:18]([C:16]2=... | [
-2.612346887588501,
-3.5683400630950928,
-2.604733943939209,
-2.84158992767334,
-4.449977874755859,
-3.2510359287261963,
-1.5403929948806763,
-3.161120891571045,
-3.1053519248962402,
-3.3233890533447266,
-2.797856092453003,
-2.8787059783935547,
-2.5376930236816406,
-4.097757816314697,
-1... | [
-1306180.75
] | [
70.45059204101562,
22.563982009887695,
-186.54421997070312,
-1.3119770288467407,
14.517108917236328,
-4.586368083953857,
-64.06167602539062,
-26.8278751373291,
36.9004020690918,
-7.1668829917907715,
2.5029468536376953,
13.73420524597168,
98.4290771484375,
59.67543029785156,
152.598342895... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
3.4759140014648438,
6.169906139373779,
1.6464430093765259,
4.333868026733398,
6.8285112380981445,
1.5389549732208252,
3.7886850833892822,
5.297715187072754,
2.213970899581909,
2.7009119987487793,
6.689694881439209,
2.20271897315979,
2.948730945587158,
5.787506103515625,
0.268058001995086... | [
-1307191.25
] | [
-0.6786643266677856,
-2.123964309692383,
-6.159511566162109,
2.735459089279175,
0.8371090292930603,
1.2235515117645264,
1.3290278911590576,
-1.1265027523040771,
2.4212307929992676,
-1.4134939908981323,
1.662689447402954,
1.849159836769104,
1.044211506843567,
2.630307674407959,
3.98921823... |
[H+:36].[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:... | [
-4.847238063812256,
-3.460832118988037,
2.2802679538726807,
-4.167662143707275,
-4.04429292678833,
2.91217303276062,
-5.6791090965271,
-3.8842809200286865,
1.9842710494995117,
-5.067759037017822,
-2.519848108291626,
2.596647024154663,
-4.093395233154297,
-3.5154120922088623,
0.7388259768... | [
-1306527.5
] | [
109.40157318115234,
-36.95064926147461,
-77.23006439208984,
-14.236175537109375,
4.753562927246094,
0.8340875506401062,
-107.44334411621094,
-62.05756759643555,
-5.507636070251465,
-2.614281177520752,
63.55942153930664,
19.207679748535156,
-29.13551902770996,
156.558837890625,
123.614402... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-2.2046849727630615,
-5.814699172973633,
2.287216901779175,
-1.474776029586792,
-6.190072059631348,
1.574139952659607,
-2.737123966217041,
-6.662346839904785,
2.7099709510803223,
-1.679334044456482,
-5.305589199066162,
3.0917019844055176,
-3.203047037124634,
-4.874061107635498,
1.6030750... | [
-1307186.375
] | [
-4.022826671600342,
5.819522380828857,
-3.9233245849609375,
2.586317300796509,
-1.8459925651550293,
-0.4453528821468353,
-0.2372104525566101,
-2.717958688735962,
1.5686384439468384,
2.2205069065093994,
-0.23811523616313934,
2.269343614578247,
1.163746953010559,
-4.387112140655518,
2.9215... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
6.16473388671875,
3.1678171157836914,
-2.2189130783081055,
5.641301155090332,
3.7244648933410645,
-2.9911890029907227,
6.286877155303955,
2.1405301094055176,
-2.5514819622039795,
7.153138160705566,
3.5990960597991943,
-2.0828750133514404,
5.385566234588623,
3.2499029636383057,
-0.9110230... | [
-1307189
] | [
-2.0296833515167236,
-0.3954262435436249,
6.292891502380371,
-0.6897494196891785,
1.480543851852417,
-2.3503661155700684,
1.2247966527938843,
-2.0145037174224854,
-1.874389410018921,
3.073737144470215,
-0.12591521441936493,
-0.8433998227119446,
1.6627167463302612,
1.2227972745895386,
-4.... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-3.135162115097046,
-5.920629024505615,
-2.2552459239959717,
-4.022851943969727,
-5.811862945556641,
-1.638558030128479,
-3.0778450965881348,
-6.945551872253418,
-2.612365961074829,
-3.2265310287475586,
-5.266683101654053,
-3.1181609630584717,
-1.8954789638519287,
-5.596289157867432,
-1.... | [
-1307188.75
] | [
6.153403282165527,
0.7708121538162231,
2.0837414264678955,
-2.6688895225524902,
-0.21260584890842438,
1.1036080121994019,
-0.7604634761810303,
-2.011662483215332,
-2.371779680252075,
-1.3996756076812744,
0.6861693859100342,
-2.558759927749634,
-4.087764739990234,
-1.4138342142105103,
-1.... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-8.230793952941895,
-1.0725560188293457,
0.5761920213699341,
-7.629833221435547,
-1.8001060485839844,
1.1159709692001343,
-9.238856315612793,
-1.4665329456329346,
0.47921499609947205,
-8.276753425598145,
-0.15455999970436096,
1.1569939851760864,
-7.649807929992676,
-0.8095710277557373,
-... | [
-1307189.75
] | [
4.329248905181885,
1.8685041666030884,
-6.60609769821167,
0.3685804605484009,
-1.6226454973220825,
2.819364309310913,
-2.69742751121521,
-1.0733921527862549,
1.0626604557037354,
-0.7966855764389038,
1.300408124923706,
2.857539415359497,
-4.238315105438232,
-1.7286626100540161,
2.87331199... |
[H+:29].[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C-:28]([H:30])[H:... | [
-3.9344069957733154,
-5.240017890930176,
1.6704729795455933,
-4.846512794494629,
-4.88649320602417,
1.4484590291976929,
-3.822822093963623,
-5.920685768127441,
2.3249619007110596,
-3.597817897796631,
-5.716423034667969,
0.6247149705886841,
-3.052870988845825,
-4.263484001159668,
1.851446... | [
-1306412.125
] | [
-4.845268249511719,
-79.16056060791016,
-207.73190307617188,
-81.66907501220703,
24.093469619750977,
-1.7004388570785522,
1.286921739578247,
-118.60033416748047,
107.53082275390625,
-23.807844161987305,
2.100013256072998,
40.08879470825195,
112.6647720336914,
174.8572540283203,
176.62480... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-8.170475006103516,
-3.1140999794006348,
-0.991936981678009,
-8.799389839172363,
-3.0980050563812256,
-1.8837419748306274,
-7.317552089691162,
-3.777898073196411,
-1.3424489498138428,
-8.66226577758789,
-3.434015989303589,
-0.18094199895858765,
-7.557261943817139,
-1.915405035018921,
-1.... | [
-1306438.5
] | [
15.166711807250977,
-113.92095184326172,
-141.2086944580078,
-15.218378067016602,
-16.601337432861328,
-0.16905182600021362,
-30.570024490356445,
-11.922196388244629,
20.696733474731445,
-35.045284271240234,
-18.59370994567871,
70.1673355102539,
6.221065998077393,
211.3092041015625,
162.... |
[H+:71].[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C-:8]([C:7]([N:6]([C:67]([C:65]3([H:66])[H:70])([H:68])[H:69])[C:5]([H:75])([H:76])[... | [
-8.524517059326172,
-1.8704129457473755,
0.9159070253372192,
-9.264456748962402,
-2.5159521102905273,
0.5690680146217346,
-8.223308563232422,
-1.8678760528564453,
1.869724988937378,
-8.79241943359375,
-0.8747329711914062,
0.5822389721870422,
-7.317602157592773,
-2.4877259731292725,
-0.10... | [
-1306584.5
] | [
19.393455505371094,
-15.633650779724121,
-151.51361083984375,
-49.586795806884766,
-22.11159896850586,
14.994431495666504,
22.336397171020508,
-11.795760154724121,
78.9747085571289,
2.0031447410583496,
3.2276625633239746,
-0.36438384652137756,
-6.420176029205322,
87.82532501220703,
112.4... |
[H:70][c:65]1[c:66]([c:67]([c:62]([c:63]([c:64]1[H:71])[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C:10]([H:56])([H:57])[N:11]([H:55])[C:12](=[O:13])[C:14]([H:53])([H:54])[N:15]2[c:26]3[c:25]([c:24]([c:23]([c:22]([c:21]3[O:20][C:18]([C:16]2=... | [
6.868224143981934,
0.08997800201177597,
-0.5572469830513,
7.485901832580566,
-0.8038150072097778,
-0.5422139763832092,
7.1458740234375,
0.7086139917373657,
0.29303398728370667,
7.083481788635254,
0.642009973526001,
-1.4690920114517212,
5.391048908233643,
-0.31049099564552307,
-0.49674499... | [
-1307237.125
] | [
-7.697209358215332,
-0.28176650404930115,
0.9030845165252686,
2.6246073246002197,
-1.4920415878295898,
-0.15151472389698029,
2.054382801055908,
1.3070191144943237,
1.4224029779434204,
1.661181092262268,
1.1636520624160767,
-1.9334716796875,
5.733665466308594,
-1.49886953830719,
-0.056420... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
8.471650123596191,
1.2639329433441162,
-0.8761019706726074,
8.223388671875,
1.4775300025939941,
-1.9120010137557983,
8.66767406463623,
0.19982199370861053,
-0.7756320238113403,
9.379684448242188,
1.8006750345230103,
-0.6140570044517517,
7.330904960632324,
1.7162220478057861,
0.0284579992... | [
-1307188.5
] | [
-3.8465378284454346,
1.5231871604919434,
5.064357280731201,
0.1300845742225647,
0.565611720085144,
-2.8002843856811523,
1.6959043741226196,
-2.320873498916626,
-0.6518802046775818,
3.1363425254821777,
-0.15272070467472076,
0.19538536667823792,
3.4577925205230713,
-0.05354456230998039,
-3... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-7.233428955078125,
-0.08315499871969223,
1.5361369848251343,
-6.945703983306885,
0.7564600110054016,
0.9077039957046509,
-6.65135383605957,
-0.050303999334573746,
2.4540369510650635,
-8.28323745727539,
0.026477999985218048,
1.7939410209655762,
-7.024651050567627,
-1.412356972694397,
0.8... | [
-1307182.625
] | [
2.6994895935058594,
-6.612170219421387,
-3.848875045776367,
0.2564539611339569,
3.120298385620117,
-0.23437514901161194,
0.8153207302093506,
1.7402195930480957,
2.511995792388916,
-2.4722020626068115,
1.4832463264465332,
1.2279140949249268,
-3.4018466472625732,
3.7190358638763428,
2.4375... |
[H+:74].[H:73]/[C-:7]=[N+:6](\[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])/[C:67]([H:68])([H:69])[C:65]([H:66])([H:70])[N+:9](=[C:8]([H:71])[H:72])[c:10]1[c:11]([c:12]([c:13]([c:14]([c:15]1[N:16]([H:42])/[C:17](=[C:19](/[H:41])\[C-:20]([H:40])[c:21]2[c:22]([c:23]([c:24]([c:25]([c:26]2[O:27][C:28]([H:29])([H:30])[H:31... | [
-3.254157066345215,
-6.4253058433532715,
0.657226026058197,
-2.8947529792785645,
-6.8007659912109375,
-0.4211370050907135,
-4.126155853271484,
-6.724969863891602,
0.8070340156555176,
-2.5195140838623047,
-6.833950996398926,
1.2568730115890503,
-3.30361008644104,
-5.079057216644287,
0.468... | [
-1306524.5
] | [
152.62953186035156,
-68.42286682128906,
-139.24363708496094,
-23.422752380371094,
-4.572363376617432,
45.39948272705078,
-171.072998046875,
-79.31488037109375,
32.00080108642578,
28.458961486816406,
-7.732285976409912,
42.25288391113281,
3.2203164100646973,
150.99624633789062,
192.050003... |
[H+:70].[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C-:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])[H:66])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:... | [
4.290125846862793,
5.820898056030273,
-0.974702000617981,
5.435663223266602,
6.109551906585693,
-0.9918100237846375,
3.786334991455078,
6.648788928985596,
-0.5744990110397339,
4.018980979919434,
5.773035049438477,
-2.1368660926818848,
4.076971054077148,
4.278875827789307,
-0.558614015579... | [
-1306545.5
] | [
57.78202438354492,
-62.007286071777344,
-128.8408660888672,
-49.959320068359375,
-19.932170867919922,
4.513187408447266,
-27.392234802246094,
7.806650161743164,
28.366891860961914,
12.513856887817383,
19.306716918945312,
50.265167236328125,
-26.614049911499023,
124.15766143798828,
146.49... |
[H:70][c:65]1[c:66]([c:67]([c:62]([c:63]([c:64]1[H:71])[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C:10]([H:56])([H:57])[N:11]([H:55])[C:12](=[O:13])[C:14]([H:53])([H:54])[N:15]2[c:26]3[c:25]([c:24]([c:23]([c:22]([c:21]3[O:20][C:18]([C:16]2=... | [
-3.87072491645813,
-2.7796618938446045,
0.8131579756736755,
-3.8271539211273193,
-2.7995901107788086,
1.809798002243042,
-2.872559070587158,
-3.2381269931793213,
0.4014810025691986,
-4.7363600730896,
-3.3326640129089355,
0.3096800148487091,
-3.866147041320801,
-1.529028058052063,
0.03370... | [
-1306479.5
] | [
24.585704803466797,
-80.05591583251953,
-184.84303283691406,
-7.359837532043457,
11.504254341125488,
86.29114532470703,
-40.6596565246582,
-4.692746639251709,
26.303077697753906,
25.136917114257812,
-4.454810619354248,
32.847686767578125,
-9.804598808288574,
102.74671173095703,
139.41473... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-7.98317289352417,
-1.588811993598938,
1.7180730104446411,
-9.06372356414795,
-1.7031630277633667,
1.7442079782485962,
-7.561511039733887,
-2.471074104309082,
1.2445919513702393,
-7.611134052276611,
-1.5269290208816528,
2.7370200157165527,
-7.621437072753906,
-0.3159239888191223,
0.96112... | [
-1307184.875
] | [
0.5939196348190308,
4.816792964935303,
-4.434492588043213,
-2.390094518661499,
-2.047945022583008,
-0.006233861204236746,
0.19055314362049103,
-3.0146570205688477,
-0.15911346673965454,
0.4168410003185272,
-0.3188589811325073,
2.7643136978149414,
-1.612837553024292,
-2.958207368850708,
3... |
[H+:38].[H+:44].[H+:47].[H+:55].[H+:56].[H:71][C-:64]1[C-:65]([C-:66]([C+:67]([C-:62]([C-:63]1[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C-:10]([H:57])[N-:11][C+:12]([C:14]([H:53])([H:54])[N:15]2[C+:26]3[C-:25]([C+:24]([C-:23]([C+:22]([C+:2... | [
7.375357151031494,
1.021267056465149,
-0.6600300073623657,
8.073962211608887,
1.844323992729187,
-1.1120500564575195,
7.638607978820801,
0.265720009803772,
-1.4373680353164673,
7.735795021057129,
0.7187340259552002,
0.21990199387073517,
5.871746063232422,
1.2496579885482788,
-0.856326997... | [
-1306571.375
] | [
5.072128772735596,
6.766653060913086,
-160.55630493164062,
-40.890350341796875,
-17.40841293334961,
28.43874740600586,
5.017903804779053,
-7.243560314178467,
17.64840316772461,
21.661449432373047,
-22.518970489501953,
83.3072738647461,
24.909526824951172,
56.661380767822266,
211.81701660... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
7.58817720413208,
0.079755999147892,
-0.09267999976873398,
8.642064094543457,
-0.1711149960756302,
-0.18842199444770813,
7.148472785949707,
0.07337100058794022,
-1.0867249965667725,
7.516305923461914,
1.0820540189743042,
0.32265499234199524,
6.909786224365234,
-0.9492499828338623,
0.8216... | [
-1307176.375
] | [
-3.013611078262329,
-5.084794521331787,
4.098340034484863,
3.2756645679473877,
0.4410530924797058,
-1.1244714260101318,
-0.3233508765697479,
1.2482426166534424,
-2.648573875427246,
0.28861698508262634,
2.9422781467437744,
-0.1903800070285797,
3.488774538040161,
1.7134556770324707,
-1.664... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-8.204627990722656,
-2.3225440979003906,
-0.7942799925804138,
-7.5995659828186035,
-3.216130018234253,
-0.6678770184516907,
-9.148619651794434,
-2.473436117172241,
-0.2770569920539856,
-8.399287223815918,
-2.1853840351104736,
-1.8540430068969727,
-7.498994827270508,
-1.089627981185913,
-... | [
-1307180.75
] | [
1.6112651824951172,
5.23945426940918,
3.9575531482696533,
0.6179776191711426,
-3.1425538063049316,
-0.005694312509149313,
-2.4245166778564453,
-2.487393617630005,
1.3965959548950195,
-0.731681227684021,
0.10760732740163803,
-2.355605125427246,
-2.573273181915283,
-4.812227725982666,
-2.5... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-8.285771369934082,
-2.783137083053589,
0.8575379848480225,
-8.785162925720215,
-3.7400400638580322,
0.7298790216445923,
-8.886064529418945,
-2.005629062652588,
0.39383798837661743,
-8.214485168457031,
-2.5742850303649902,
1.9215619564056396,
-6.906332969665527,
-2.8269670009613037,
0.20... | [
-1307183.25
] | [
5.633547782897949,
-2.306166887283325,
-3.089535713195801,
-2.30134654045105,
-2.5594534873962402,
1.520354151725769,
-1.618493914604187,
1.5361268520355225,
-0.9695343971252441,
-1.0004760026931763,
0.2852385640144348,
3.0087432861328125,
-5.74161958694458,
0.5142680406570435,
2.8467259... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-6.29219388961792,
-4.104177951812744,
1.5752040147781372,
-5.984972953796387,
-4.798541069030762,
0.7982890009880066,
-5.851953983306885,
-4.416394233703613,
2.518167018890381,
-7.374932765960693,
-4.14925479888916,
1.6600830554962158,
-5.862565994262695,
-2.6768980026245117,
1.25550603... | [
-1307183.5
] | [
0.7098502516746521,
5.994391918182373,
-2.6525392532348633,
-0.08618666231632233,
-2.8753504753112793,
-1.1837102174758911,
0.5982384085655212,
-1.273882508277893,
2.482536554336548,
-2.5571768283843994,
-1.7525593042373657,
-0.46423590183258057,
-1.182520866394043,
-3.7268481254577637,
... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-7.9605560302734375,
-3.2252979278564453,
0.9086750149726868,
-7.291779041290283,
-3.9617879390716553,
1.3456000089645386,
-8.334220886230469,
-3.617219924926758,
-0.032832998782396317,
-8.796228408813477,
-3.075018882751465,
1.5874799489974976,
-7.24171781539917,
-1.900974988937378,
0.6... | [
-1307184.625
] | [
1.7541874647140503,
6.664508819580078,
0.46842896938323975,
0.9147956967353821,
-2.7709126472473145,
1.4407784938812256,
-1.1214345693588257,
-1.112971305847168,
-1.9150927066802979,
-2.0639843940734863,
-1.410984754562378,
2.8303604125976562,
-3.142946243286133,
-6.081231594085693,
0.95... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-6.956223011016846,
-4.788033962249756,
1.2411270141601562,
-7.669227123260498,
-3.975935935974121,
1.126734972000122,
-6.764327049255371,
-4.929679870605469,
2.300762891769409,
-7.401162147521973,
-5.6937479972839355,
0.8372219800949097,
-5.647384166717529,
-4.483452796936035,
0.5170000... | [
-1307184.5
] | [
5.204514026641846,
-0.4090892970561981,
-4.5752272605896,
-2.816311836242676,
1.567374348640442,
0.14216215908527374,
0.1623792201280594,
-0.5156424045562744,
2.3970139026641846,
-3.2348580360412598,
-1.871899127960205,
-0.9457219243049622,
-5.685088157653809,
-0.7372166514396667,
3.3775... |
[H+:60].[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C... | [
-7.404199123382568,
-3.717374086380005,
-0.04934599995613098,
-7.366015911102295,
-3.3807740211486816,
-1.1662089824676514,
-6.387547016143799,
-4.212408065795898,
-0.04389199987053871,
-8.250617980957031,
-4.396255970001221,
0.036299001425504684,
-7.449400901794434,
-2.714160919189453,
... | [
-1306599.5
] | [
61.54991912841797,
-239.87815856933594,
-267.149169921875,
-13.233426094055176,
-14.26433277130127,
31.112443923950195,
-27.187335968017578,
-7.42745304107666,
10.630197525024414,
7.474379539489746,
-5.810591697692871,
1.9860237836837769,
-20.90683364868164,
253.6208038330078,
282.467895... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-8.460668563842773,
0.7644360065460205,
-1.4494359493255615,
-8.530228614807129,
-0.30888599157333374,
-1.6762009859085083,
-7.896097183227539,
1.2554700374603271,
-2.462261915206909,
-9.412708282470703,
1.2275619506835938,
-1.4174729585647583,
-7.605900764465332,
0.8087419867515564,
-0.... | [
-1306435.875
] | [
-48.09006118774414,
-30.060468673706055,
-249.50958251953125,
-18.335641860961914,
1.2535622119903564,
-13.843899726867676,
-41.74256134033203,
-30.20026397705078,
50.511322021484375,
-15.926763534545898,
10.278966903686523,
13.036855697631836,
71.14151763916016,
140.508544921875,
237.59... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-7.0683369636535645,
-1.4804519414901733,
-2.530911922454834,
-6.919532775878906,
-2.3017730712890625,
-1.8339569568634033,
-7.857438087463379,
-1.7596880197525024,
-3.223745107650757,
-6.1522908210754395,
-1.3304539918899536,
-3.097337007522583,
-7.468790054321289,
-0.19917599856853485,
... | [
-1307182.875
] | [
-0.760413646697998,
6.556928634643555,
4.661423206329346,
0.8148630261421204,
-3.023876905441284,
0.32358092069625854,
-1.3177697658538818,
-1.8094371557235718,
-2.214229106903076,
2.1524715423583984,
-1.2919414043426514,
-1.930350661277771,
-1.0273467302322388,
-4.083982944488525,
-3.62... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
7.608847141265869,
2.1180529594421387,
1.505815029144287,
8.599905014038086,
2.350191116333008,
1.1244820356369019,
6.972273826599121,
2.985260009765625,
1.353232979774475,
7.6760149002075195,
1.9236520528793335,
2.5724070072174072,
7.052640914916992,
0.8888919949531555,
0.79202598333358... | [
-1307179.125
] | [
-0.7819315791130066,
-5.082221508026123,
-4.440474033355713,
2.4506995677948,
2.689469337463379,
-0.937907338142395,
-0.8074907660484314,
3.1037051677703857,
0.1060871109366417,
0.4211716055870056,
-0.22751517593860626,
2.3885245323181152,
2.007408857345581,
4.799084186553955,
3.20133614... |
[H+:40].[H:70][c:65]1[c:66]([c:67]([c:62]([c:63]([c:64]1[H:71])[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C:10]([H:56])([H:57])[N:11]([H:55])[C:12](=[O:13])[C:14]([H:53])([H:54])[N:15]2[c:26]3[c:25]([c:24]([c:23]([c:22]([c:21]3[O:20][C:18](... | [
-4.933867931365967,
-0.1813270002603531,
3.7349278926849365,
-5.409867763519287,
-0.7879970073699951,
2.947077989578247,
-5.236815929412842,
0.9150949716567993,
3.6505589485168457,
-5.027997016906738,
-0.6455749869346619,
4.616236209869385,
-3.491705894470215,
-0.3577579855918884,
3.0865... | [
-1306567.75
] | [
32.76771545410156,
34.25776290893555,
-135.68553161621094,
-27.826372146606445,
8.70814037322998,
11.780871391296387,
4.0888261795043945,
-39.2418212890625,
11.857930183410645,
-6.629129886627197,
-28.767658233642578,
79.54943084716797,
15.791215896606445,
32.96589660644531,
260.99740600... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])[C:19](=[C:20]([H:40])[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:31])... | [
8.020345687866211,
0.622314989566803,
0.07338099926710129,
9.196646690368652,
0.6179400086402893,
0.15207600593566895,
7.923412799835205,
0.1121010035276413,
-0.9211840033531189,
7.546875953674316,
0.12570799887180328,
0.8215500116348267,
7.500875949859619,
1.8835550546646118,
-0.3528589... | [
-1306456.375
] | [
100.78023529052734,
-46.51068115234375,
-127.43154907226562,
-54.004737854003906,
5.730190753936768,
9.567845344543457,
0.7941135168075562,
-31.3478946685791,
23.259254455566406,
-30.15735626220703,
-28.975425720214844,
51.57500457763672,
-2.6040024757385254,
167.0750732421875,
112.50331... |
[H:70][c:65]1[c:66]([c:67]([c:62]([c:63]([c:64]1[H:71])[H:72])[C:61]([H:73])([H:74])[N:6]([C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])[C:7]([H:8])([H:60])[C:9]([H:58])([H:59])[C:10]([H:56])([H:57])[N:11]([H:55])[C:12](=[O:13])[C:14]([H:53])([H:54])[N:15]2[c:26]3[c:25]([c:24]([c:23]([c:22]([c:21]3[O:20][C:18]([C:16]2=... | [
-6.630721092224121,
-0.5822740197181702,
-1.372642993927002,
-7.207920074462891,
-0.02863200008869171,
-2.0947859287261963,
-6.928818225860596,
-0.510208010673523,
-0.4759350121021271,
-6.57794189453125,
-1.6364179849624634,
-1.8536909818649292,
-5.2712931632995605,
-0.10508400201797485,
... | [
-1306548.25
] | [
43.521827697753906,
-75.72921752929688,
-231.51853942871094,
-23.328004837036133,
5.1453142166137695,
2.884279727935791,
-50.39795684814453,
8.05384349822998,
152.24925231933594,
-21.620193481445312,
24.90707015991211,
33.106449127197266,
35.72454833984375,
113.89834594726562,
114.301979... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-6.275092124938965,
-4.505543231964111,
0.167821004986763,
-6.823998928070068,
-3.7570528984069824,
-0.39670801162719727,
-6.981667995452881,
-5.115017890930176,
0.7251549959182739,
-5.748054027557373,
-5.151401042938232,
-0.528997004032135,
-5.3179450035095215,
-3.818113088607788,
1.134... | [
-1307187.75
] | [
4.277895450592041,
1.2980685234069824,
4.686010360717773,
-1.963122010231018,
1.3731392621994019,
-1.5348021984100342,
-1.7722699642181396,
-2.651076078414917,
0.00040317914681509137,
-0.11253441870212555,
-2.0331873893737793,
-2.1508185863494873,
-3.710104465484619,
-0.8319399952888489,
... |
[H:38][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[H:37])[O:32][C:33]([H:34])([H:35])[H:36])[O:27][C:28]([H:29])([H:30])[H:31])/[C:20](=[C:19](\[H:41])/[C:17](=[O:18])[N:16]([H:42])[c:15]2[c:14]([c:13]([c:12]([c:11]([c:10]2[N:9]3[C:65]([C:67]([N:6]([C:7]([C:8]3([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2... | [
-8.401902198791504,
-0.8885210156440735,
-0.6649019718170166,
-9.476967811584473,
-0.772038996219635,
-0.5550249814987183,
-8.18127727508545,
-1.1681170463562012,
-1.6913219690322876,
-8.080060005187988,
-1.690690040588379,
-0.006705000065267086,
-7.708014965057373,
0.42697200179100037,
... | [
-1307183.625
] | [
2.113424777984619,
5.494141101837158,
2.8593690395355225,
-2.645301103591919,
-1.4090008735656738,
0.7885591387748718,
-0.08814207464456558,
-1.116648554801941,
-2.6291086673736572,
-0.3523252308368683,
-2.849090337753296,
0.9491987228393555,
-2.68228816986084,
-3.1995584964752197,
-2.38... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
7.638326168060303,
2.586522102355957,
-0.11280599981546402,
8.669807434082031,
2.9267189502716064,
-0.1476929932832718,
7.092451095581055,
3.2189650535583496,
0.5828719735145569,
7.2065629959106445,
2.701616048812866,
-1.1038529872894287,
7.599603176116943,
1.1213819980621338,
0.33485001... | [
-1307185
] | [
-1.7854409217834473,
-7.6303324699401855,
2.22921085357666,
2.2066397666931152,
2.0541763305664062,
-0.4703238904476166,
-0.9648397564888,
3.040708303451538,
0.6626119017601013,
-0.7828992009162903,
2.1089186668395996,
-2.3692312240600586,
3.2950336933135986,
4.247063159942627,
-1.153671... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
-3.8376870155334473,
-5.516564846038818,
-1.9869600534439087,
-4.044369220733643,
-4.825070858001709,
-2.799367904663086,
-4.7720842361450195,
-5.986557960510254,
-1.691375970840454,
-3.156795024871826,
-6.28056001663208,
-2.351001024246216,
-3.2157061100006104,
-4.798871994018555,
-0.79... | [
-1307183.375
] | [
0.7488353252410889,
2.6946823596954346,
6.346165657043457,
-1.1918877363204956,
1.0509812831878662,
-2.810234546661377,
-3.6345841884613037,
-0.969663679599762,
-0.9931583404541016,
1.2793443202972412,
-1.8742802143096924,
-0.9231035709381104,
-2.1122093200683594,
-2.973706007003784,
-5.... |
[H:64][c:11]1[c:12]([c:13]([c:14]([c:15]([c:10]1[N:9]2[C:65]([C:67]([N:6]([C:7]([C:8]2([H:71])[H:72])([H:73])[H:74])[C:5]([H:75])([H:76])[C:1]([H:2])([H:3])[H:4])([H:68])[H:69])([H:66])[H:70])[N:16]([H:42])[C:17](=[O:18])/[C:19](=[C:20](\[H:40])/[c:21]3[c:22]([c:23]([c:24]([c:25]([c:26]3[O:27][C:28]([H:29])([H:30])[H:3... | [
8.353632926940918,
1.5639890432357788,
1.0129660367965698,
8.341435432434082,
2.6392130851745605,
0.8583400249481201,
9.38167667388916,
1.2136770486831665,
0.9720500111579895,
7.962732791900635,
1.349524974822998,
2.0038909912109375,
7.536059856414795,
0.8805549740791321,
-0.076959997415... | [
-1307185.625
] | [
-2.768829345703125,
-4.295767307281494,
-3.982786178588867,
0.661319375038147,
2.7073006629943848,
0.0019577904604375362,
2.6182892322540283,
-0.6699011325836182,
1.7076001167297363,
0.3228587508201599,
0.1640903651714325,
2.906325340270996,
2.9390206336975098,
2.7310123443603516,
2.3514... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.