smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-6.566359043121338,
0.40411001443862915,
0.8802260160446167,
-5.719780921936035,
-0.7531200051307678,
0.6799280047416687,
-4.293663024902344,
-0.5208230018615723,
0.8063910007476807,
-3.8254220485687256,
-1.5142560005187988,
0.7634580135345459,
-3.647489070892334,
0.3435260057449341,
-0.... | [
-946795.6875
] | [
4.133663177490234,
-1.41492760181427,
2.5269455909729004,
2.6407618522644043,
-2.994431734085083,
4.112152099609375,
0.43741974234580994,
6.481555461883545,
1.6454832553863525,
0.6588563919067383,
1.5873128175735474,
0.02542281709611416,
1.744429349899292,
-8.491990089416504,
3.799861431... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-0.614238977432251,
-3.395927906036377,
1.912081003189087,
-1.7125999927520752,
-3.040972948074341,
0.9201260209083557,
-1.9868930578231812,
-3.9030330181121826,
0.3084990084171295,
-2.594403028488159,
-2.663055896759033,
1.448173999786377,
-1.2769190073013306,
-2.052324056625366,
-0.012... | [
-946788.125
] | [
-3.8350484371185303,
5.107346534729004,
-6.90513801574707,
-4.392143726348877,
-5.009189128875732,
10.81255054473877,
-0.2687544822692871,
2.5422887802124023,
1.2300758361816406,
1.7430763244628906,
-2.498981475830078,
-3.155392646789551,
6.164214134216309,
-1.7035244703292847,
-5.123406... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.5860769748687744,
-4.242936134338379,
-0.869625985622406,
-2.0044069290161133,
-3.2970919609069824,
0.24673500657081604,
-2.990870952606201,
-2.8747498989105225,
0.03347000107169151,
-2.0163309574127197,
-3.8040339946746826,
1.2134159803390503,
-1.0626380443572998,
-2.233398914337158,
... | [
-946786
] | [
0.9889687895774841,
7.895440578460693,
5.443984508514404,
-9.90849494934082,
-7.586281776428223,
-5.178300380706787,
3.3570854663848877,
-1.4729770421981812,
3.2534825801849365,
-0.5707759857177734,
1.9893878698349,
-2.1218392848968506,
5.346322536468506,
-3.618647813796997,
6.3383784294... |
[H:51][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:50])[C:12](=[O:13])[N+:14](=[C:15]2[N:16]([c:17]3[c:18]([c:19]([c:20]([c:21]([c:22]3[S:23]2)[C:24]([H:25])([H:26])[H:27])[H:28])[C:29]([H:30])([H:31])[H:32])[H:33])[H:46])[C:34]([H:35])([H:49])[C:36]([H:47])([H:48])[N:37]([C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])... | [
1.4836879968643188,
0.7169970273971558,
-3.3010339736938477,
0.735293984413147,
0.0431240014731884,
-3.715956926345825,
2.4294090270996094,
0.5733209848403931,
-3.8304269313812256,
1.1456940174102783,
1.7488240003585815,
-3.4235429763793945,
1.5925719738006592,
0.3653849959373474,
-1.936... | [
-959187.75
] | [
0.18729212880134583,
1.472381830215454,
-6.913917541503906,
1.1972345113754272,
1.5292965173721313,
-0.4067852199077606,
-0.6390022039413452,
0.6262487173080444,
0.5403323769569397,
0.47749099135398865,
-0.6905142664909363,
0.4204186201095581,
4.518949508666992,
1.857221007347107,
5.4864... |
[H+:5].[H+:34].[H:4]/[C-:3]=[O+:1]/[H:2].[H:35][C:27]1=[C-:28][C:29](=[C:30]([C:31]2=[C:26]1[S+:25]=[C:24]3[C-:19]([C:20](=[C:21]([C:22](=[C:23]3[H:36])[H:37])[H:38])[H:39])[N:18]=[C:17]2[N+:15]4([C:40]([C:41]([N:12]([C:13]([C:14]4([H:46])[H:47])([H:48])[H:49])[C:11]([H:50])([H:51])[C:8]([H:9])([H:10])[O:7][C-:6]([H:52... | [
-2.522310972213745,
-1.2597509622573853,
0.12337099760770798,
-3.045048952102661,
-0.8847500085830688,
0.6827120184898376,
-3.2246339321136475,
-1.4393459558486938,
-1.1191960573196411,
-3.201992988586426,
-0.7598599791526794,
-1.8582030534744263,
-3.041903018951416,
-2.653568983078003,
... | [
-958572.875
] | [
129.4423828125,
-90.24710845947266,
-158.50143432617188,
-137.66815185546875,
83.0126953125,
126.62776947021484,
-86.96497344970703,
-170.5911102294922,
67.16138458251953,
18.274473190307617,
67.08422088623047,
-49.15774917602539,
0.9458096623420715,
89.65251922607422,
45.632240295410156... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.1579610109329224,
-3.0365419387817383,
-0.8354799747467041,
-0.20143699645996094,
-2.8445119857788086,
0.3288060128688812,
-0.6890439987182617,
-3.046828031539917,
1.2879960536956787,
0.6746370196342468,
-3.496259927749634,
0.23078900575637817,
0.26918599009513855,
-1.4944679737091064,
... | [
-946789.875
] | [
6.014494895935059,
6.296657562255859,
6.4182610511779785,
-6.244263172149658,
-13.168952941894531,
2.6699674129486084,
3.1578733921051025,
-0.01961585134267807,
-4.239001750946045,
-1.8097739219665527,
2.3972511291503906,
1.9213171005249023,
-1.6623764038085938,
2.456831455230713,
-8.082... |
[H+:34].[H:35][C:27]1=[C-:28][C:29](=[C:30]([C:31]2=[C:26]1[S+:25]=[C:24]3[C-:19]([C:20](=[C:21]([C:22](=[C:23]3[H:36])[H:37])[H:38])[H:39])[N:18]=[C:17]2[N+:15]4([C:40]([C:41]([N:12]([C:13]([C:14]4([H:46])[H:47])([H:48])[H:49])[C:11]([H:50])([H:51])[C:8]([H:9])([H:10])[O:7][C-:6]([H:52])[H:53])([H:42])[H:43])([H:44])[... | [
-2.441847085952759,
-1.1797230243682861,
-0.3141379952430725,
-3.114161968231201,
-0.7488160133361816,
-0.8110690116882324,
-2.8448610305786133,
-1.5902600288391113,
0.7969779968261719,
-2.5042450428009033,
-2.6912529468536377,
0.9875209927558899,
-2.7049639225006104,
-1.1781690120697021,
... | [
-958566.75
] | [
87.15353393554688,
53.30210494995117,
-143.08924865722656,
-35.13958740234375,
18.222150802612305,
-18.647939682006836,
-207.6439208984375,
-411.1996154785156,
-238.57289123535156,
-3.7266383171081543,
37.68501663208008,
-4.572577953338623,
91.42221069335938,
267.1390075683594,
411.50839... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
0.3037180006504059,
1.148306965827942,
1.6925920248031616,
1.085800051689148,
2.0395491123199463,
0.8656150102615356,
2.2707109451293945,
1.4191019535064697,
0.31078898906707764,
2.598134994506836,
0.6957759857177734,
1.0678590536117554,
2.0825979709625244,
0.6716030240058899,
-1.0212630... | [
-946795.5
] | [
3.214527130126953,
-0.7095751762390137,
-2.1886332035064697,
4.625983715057373,
-2.645012855529785,
3.2548391819000244,
2.266453742980957,
6.578517913818359,
-4.64203405380249,
-0.055022094398736954,
0.13943950831890106,
-1.3736207485198975,
1.9938287734985352,
-1.8473775386810303,
6.406... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.6699368953704834,
-4.153814792633057,
2.398010015487671,
-2.24454402923584,
-4.101349830627441,
0.9432439804077148,
-1.4414299726486206,
-4.817277908325195,
0.7337489724159241,
-3.0804059505462646,
-4.325437068939209,
0.2709049880504608,
-1.7706609964370728,
-2.7828009128570557,
0.665... | [
-946792.8125
] | [
3.9745981693267822,
4.834494113922119,
-8.740373611450195,
-4.291053295135498,
-11.775476455688477,
0.12645357847213745,
-3.051671266555786,
2.4639036655426025,
-0.44907042384147644,
3.624799966812134,
0.1794348806142807,
1.7453649044036865,
-1.1955885887145996,
3.824399709701538,
9.8793... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-7.3879899978637695,
1.9967670440673828,
0.31160399317741394,
-6.621829986572266,
0.8859210014343262,
-0.23204700648784637,
-5.574709892272949,
0.46441900730133057,
0.6974490284919739,
-6.009673118591309,
0.17770299315452576,
1.6781560182571411,
-4.750248908996582,
-0.7209320068359375,
0... | [
-946799.4375
] | [
3.856792688369751,
1.657233476638794,
-1.5189288854599,
6.011204242706299,
-1.7193289995193481,
-0.008836738765239716,
4.693248271942139,
2.983241081237793,
-5.471436500549316,
0.6551851034164429,
0.5344033241271973,
-0.8446058034896851,
-2.7100517749786377,
0.036273080855607986,
7.46754... |
[H+:37].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C-:36]([C@@:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:5... | [
-6.321507930755615,
-1.4507800340652466,
-1.21015202999115,
-6.665012836456299,
-0.5431140065193176,
-0.2670379877090454,
-5.583124160766602,
0.23600800335407257,
0.418844997882843,
-6.178750038146973,
0.7879040241241455,
1.1232739686965942,
-4.889287948608398,
-1.0274020433425903,
1.134... | [
-946305.1875
] | [
-2.202585458755493,
-81.81069946289062,
31.62081527709961,
-90.60922241210938,
94.01237487792969,
72.21784973144531,
-72.64997100830078,
-100.16761016845703,
-14.590618133544922,
7.98375129699707,
8.774741172790527,
17.418737411499023,
-93.33197021484375,
132.98529052734375,
132.95094299... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-6.479065895080566,
-1.9735820293426514,
1.523237943649292,
-6.534124851226807,
-1.156304955482483,
0.3313769996166229,
-5.298332214355469,
-0.45270100235939026,
0.05761300027370453,
-4.498958110809326,
-1.1496540307998657,
0.3367590010166168,
-5.1256608963012695,
-0.17741699516773224,
-... | [
-946795.8125
] | [
2.4882261753082275,
2.53298020362854,
-2.269223928451538,
4.912754535675049,
-5.117397785186768,
-1.4739055633544922,
-2.2507073879241943,
3.2206828594207764,
-5.951943874359131,
-0.07187498360872269,
1.11576509475708,
-0.5992475748062134,
5.198920249938965,
-2.7837350368499756,
6.558256... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-4.866549968719482,
-3.0102920532226562,
0.9381470084190369,
-3.5798909664154053,
-3.4772789478302,
0.2852480113506317,
-3.0308420658111572,
-4.172184944152832,
0.9305739998817444,
-3.7707529067993164,
-3.979746103286743,
-0.6695500016212463,
-2.7624800205230713,
-2.3297669887542725,
0.0... | [
-946787.3125
] | [
9.740087509155273,
1.404908537864685,
-4.299140930175781,
-5.404183864593506,
-10.62559700012207,
1.0026710033416748,
-1.4256058931350708,
1.679379940032959,
-3.1430068016052246,
1.5280288457870483,
0.9822274446487427,
3.672063112258911,
-7.578546524047852,
6.455005168914795,
4.933876514... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
7.374509811401367,
-0.3910970091819763,
-1.3931939601898193,
6.921848773956299,
0.2505350112915039,
-0.17653800547122955,
5.487153053283691,
0.4120979905128479,
-0.04781100153923035,
5.335446834564209,
0.9517509937286377,
0.8945890069007874,
4.941195011138916,
1.3157479763031006,
-1.1614... | [
-946796.0625
] | [
-3.7730026245117188,
5.1360907554626465,
0.8838327527046204,
-2.366870403289795,
5.975327491760254,
-0.10645826905965805,
-1.9144001007080078,
2.3793084621429443,
-2.8247787952423096,
-0.07679614424705505,
-0.6349443197250366,
-2.04841685295105,
-2.3105390071868896,
-1.055415153503418,
8... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
0.8987060189247131,
4.410307884216309,
-0.4605239927768707,
1.6058900356292725,
3.4460160732269287,
0.4812520146369934,
2.5819499492645264,
3.165005922317505,
0.07521499693393707,
1.7272789478302002,
3.8792190551757812,
1.4755890369415283,
0.8338199853897095,
2.262583017349243,
0.6853759... | [
-946791.3125
] | [
1.0503753423690796,
-8.275649070739746,
4.550753116607666,
7.772507667541504,
8.826720237731934,
-6.094019889831543,
-2.558169364929199,
1.2408396005630493,
3.2932586669921875,
0.3413136899471283,
-1.633813500404358,
-2.1980888843536377,
-4.18818473815918,
2.272890567779541,
8.2695102691... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
3.4781570434570312,
4.8164238929748535,
0.2664619982242584,
4.24445104598999,
3.441190004348755,
0.28234899044036865,
4.6918439865112305,
3.26124906539917,
-0.702875018119812,
4.911266803741455,
3.409766912460327,
1.038388967514038,
3.179542064666748,
2.267421007156372,
0.521973013877868... | [
-946255.1875
] | [
349.5426025390625,
-36.51129150390625,
19.007015228271484,
-113.88947296142578,
2.4987478256225586,
-79.21041870117188,
-3.2597947120666504,
-3.211019515991211,
9.52379322052002,
43.1014518737793,
-18.758100509643555,
58.7673454284668,
165.3986053466797,
96.01245880126953,
203.8113555908... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-3.9007139205932617,
-3.361042022705078,
1.1830610036849976,
-2.8421900272369385,
-3.379420042037964,
0.09653999656438828,
-2.1678760051727295,
-4.2356767654418945,
0.21379399299621582,
-3.290687084197998,
-3.4342620372772217,
-0.9013180136680603,
-2.077936887741089,
-2.1777400970458984,
... | [
-946792.9375
] | [
8.473525047302246,
3.906529664993286,
-4.7053937911987305,
-7.647072792053223,
-9.289610862731934,
-3.467845916748047,
-1.4020744562149048,
2.8031575679779053,
-2.1685001850128174,
2.1327810287475586,
-0.5593920946121216,
3.2943270206451416,
-0.1895819455385208,
1.9375247955322266,
7.662... |
[H+:5].[H+:34].[H:38][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:39])[N:18]([C:17](=[C:31]3[C-:26]([S:25]2)[C:27](=[C-:28][C:29](=[C:30]3[H:32])[H:33])[H:35])[N:16]4[C:40]([C:42]([N:12]([C:13]([C:15]4([H:46])[H:47])([H:14])[H:48])[C:11]([H:50])([H:51])[C:10]([H:52])([H:53])[O:9][C:6]([H:7])([H:8])/[C:3](=[O+:1]\[H:2])... | [
-2.7501370906829834,
-1.5462260246276855,
-1.7061289548873901,
-2.7377591133117676,
-1.2705910205841064,
-2.711484909057617,
-3.897597074508667,
-1.9399110078811646,
-1.3853089809417725,
-3.8605599403381348,
-2.356863021850586,
-0.3422060012817383,
-4.328417778015137,
-3.094244956970215,
... | [
-958495.6875
] | [
121.63153839111328,
81.07601165771484,
-124.04196166992188,
2.072279214859009,
-13.071980476379395,
65.17182922363281,
-213.67787170410156,
-158.58642578125,
50.40520477294922,
4.000181198120117,
5.634576797485352,
-16.719026565551758,
28.31739616394043,
70.30492401123047,
41.47378921508... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.1584270000457764,
-4.180673122406006,
-0.7756109833717346,
-1.8782739639282227,
-3.3098630905151367,
0.2442300021648407,
-2.8624320030212402,
-3.0167551040649414,
-0.1322849988937378,
-1.9839080572128296,
-3.823302984237671,
1.2014210224151611,
-1.1273789405822754,
-2.1306509971618652,
... | [
-946794.4375
] | [
-1.2012935876846313,
7.921355724334717,
5.312920570373535,
-7.8821868896484375,
-8.736369132995605,
-6.683391571044922,
2.6550259590148926,
-1.4453924894332886,
3.2163379192352295,
-0.3625600337982178,
1.8329840898513794,
-2.068533182144165,
4.547708988189697,
-2.5913877487182617,
7.9302... |
[H:38][c:21]1[c:22]([c:23]([c:24]([c:19]([c:20]1[H:39])[N+:18]#[C:17][N+:15]([H:16])([C-:40]([H:44])[H:45])[C-:14]([H:46])[H:47])[S:25][C:26]2=[C:27]([C:28](=[C:29]([C:30](=[C-:31]2)[H:32])[H:33])[H:34])[H:35])[H:36])[H:37].[H:48][C-:13]([H:49])[N+:12](=[C:41]([H:42])[H:43])[C:11]([H:50])([H:51])[C:8]([H:9])([H:10])[O+... | [
5.114025115966797,
2.1322851181030273,
1.2775709629058838,
5.969234943389893,
2.7189149856567383,
1.1159600019454956,
4.3022050857543945,
2.4846930503845215,
0.13137899339199066,
3.9530038833618164,
3.429666042327881,
0.08940999954938889,
4.574857234954834,
1.9088079929351807,
-0.9681029... | [
-958579.3125
] | [
58.93798828125,
71.41568756103516,
-57.337162017822266,
-52.41640853881836,
-44.57060623168945,
23.0199031829834,
-32.74496841430664,
-208.70645141601562,
-9.614258766174316,
-14.666156768798828,
75.47679901123047,
-6.678743362426758,
-2.1430869102478027,
49.19508361816406,
69.9739913940... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.1334329843521118,
-2.00846791267395,
-3.116503953933716,
-2.2570879459381104,
-1.467594027519226,
-2.244288921356201,
-2.9888219833374023,
-0.9178159832954407,
-2.839643955230713,
-2.7498950958251953,
-2.2848238945007324,
-1.7061799764633179,
-1.7709870338439941,
-0.519491970539093,
-... | [
-946789.4375
] | [
-3.6662230491638184,
4.681906223297119,
7.440986633300781,
-2.7519538402557373,
-11.491456985473633,
-5.597677707672119,
0.8880743980407715,
-1.3328700065612793,
2.3111331462860107,
-0.11007028073072433,
3.8912148475646973,
-2.3820061683654785,
3.6553549766540527,
7.16133451461792,
-2.30... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
8.02383041381836,
0.32403498888015747,
0.8024449944496155,
6.904387950897217,
0.25817298889160156,
-0.11050599813461304,
5.980234146118164,
-0.8189489841461182,
0.18327799439430237,
6.594541072845459,
-1.6311269998550415,
0.5930280089378357,
4.881381034851074,
-0.5018489956855774,
1.2146... | [
-946800.3125
] | [
-3.4457967281341553,
-3.028116226196289,
-1.0478684902191162,
1.6665730476379395,
-6.690812587738037,
0.5712680816650391,
-6.512678623199463,
3.0224478244781494,
-5.587639808654785,
-1.0171284675598145,
-0.2809743583202362,
0.04963728412985802,
6.305908203125,
-6.908950328826904,
0.84681... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
8.035106658935547,
1.3944590091705322,
0.2929629981517792,
7.031313896179199,
0.3502669930458069,
0.4255020022392273,
5.917251110076904,
0.580689013004303,
-0.4920940101146698,
6.286561965942383,
0.7112650275230408,
-1.5311909914016724,
4.881293773651123,
-0.5489240288734436,
-0.50386697... | [
-946799.25
] | [
-3.443636178970337,
1.9902974367141724,
2.6605472564697266,
-6.209675312042236,
-0.7632264494895935,
-0.2189120501279831,
-4.224874019622803,
1.4148801565170288,
6.529108047485352,
-0.5994763970375061,
-0.031082741916179657,
1.1350311040878296,
3.0311944484710693,
3.2148094177246094,
-6.... |
[H+:25].[H+:36].[H:56][C-:44]1[C:45](=[C:46]([C:47](=[C-:48][C:43]1=[C:42]([H:57])[H:58])[H:53])[H:54])[H:55].[H:34][C:30]1=[C:29]([N+:28](=[N+:32]=[C:31]1[H:33])/[C:27](=[C:24](/[H:26])\[C@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[N:12]2[C:13]([C:14]([C:8](=[C:6]([O-:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H... | [
-1.1414510011672974,
-4.049717903137207,
-0.7664650082588196,
-1.2421940565109253,
-2.6424520015716553,
-1.3553990125656128,
-0.6109169721603394,
-2.332629919052124,
-2.2537970542907715,
-2.3847389221191406,
-2.4840779304504395,
-1.657075047492981,
-1.0148520469665527,
-1.9097980260849,
... | [
-946180.0625
] | [
-42.48216247558594,
-52.661529541015625,
-46.780757904052734,
-138.24896240234375,
-159.70565795898438,
-232.86741638183594,
-13.891670227050781,
-32.21952819824219,
4.608759880065918,
39.14384078979492,
-11.061397552490234,
-9.953802108764648,
96.035888671875,
242.99771118164062,
321.76... |
[H+:26].[H+:37].[H+:41].[H+:57].[H:54][C-:46]1[C+:45]([C-:44]([C+:43]([C-:48]([C+:47]1[H:53])[C:49]([F:50])([F:51])[F:52])[C-:42]([H:58])[C@:8]2([C+:9]([C:11]([N:12]([C:13]([C:14]2([H:15])[H:16])([H:17])[H:18])[C@:19]([H:38])([C+:24]([H:25])[C-:27]([H:36])[N:28]3[C-:29]([C+:30]([C-:31]([N-:32]3)[H:33])[H:34])[H:35])[C:... | [
-2.070504903793335,
-5.18158483505249,
0.7980570197105408,
-0.4816940128803253,
-4.929315090179443,
0.9064180254936218,
-0.12182799726724625,
-5.254726886749268,
1.824059009552002,
-0.008732999674975872,
-5.3668599128723145,
0.0461140014231205,
-0.33511701226234436,
-3.6990950107574463,
... | [
-946287.625
] | [
107.316650390625,
-179.30422973632812,
233.2709197998047,
-100.8229751586914,
-167.42591857910156,
-29.271394729614258,
18.82576560974121,
-26.274648666381836,
35.55633544921875,
6.919614315032959,
-23.206029891967773,
-7.348656177520752,
51.07442855834961,
195.6696319580078,
238.7742614... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-7.357034206390381,
-1.2162660360336304,
0.0205060001462698,
-6.369680881500244,
-0.21561099588871002,
-0.3497050106525421,
-5.347963809967041,
-0.07864099740982056,
0.6863740086555481,
-5.818212985992432,
0.10310500115156174,
1.6756399869918823,
-4.55248498916626,
-1.3928200006484985,
0... | [
-946798.375
] | [
4.432302474975586,
-2.5073983669281006,
-1.5234136581420898,
6.1863298416137695,
0.20011797547340393,
1.7656970024108887,
4.7807183265686035,
-2.523200750350952,
-5.399620532989502,
0.8775395750999451,
-0.2763093411922455,
-0.9085950255393982,
-1.296842336654663,
3.9864742755889893,
8.58... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
6.458619117736816,
-0.6531530022621155,
-1.663267970085144,
6.693838119506836,
0.177046000957489,
-0.5013970136642456,
5.514027118682861,
0.5608689785003662,
0.24804100394248962,
5.875707149505615,
1.176326036453247,
1.0824600458145142,
4.583113193511963,
1.4440499544143677,
-0.593459010... | [
-946798.375
] | [
-2.758165121078491,
3.37030029296875,
2.5234413146972656,
-2.2917556762695312,
5.168662071228027,
0.512444257736206,
-5.560384750366211,
-1.8659700155258179,
-4.278366565704346,
-0.8412333130836487,
-0.3554142713546753,
-0.501936674118042,
2.3448495864868164,
2.219733715057373,
8.9558658... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-0.20168699324131012,
-3.5454330444335938,
0.7948989868164062,
-0.4329169988632202,
-2.386396884918213,
-0.1583310067653656,
0.19689799845218658,
-2.4690470695495605,
-1.0492759943008423,
-1.4880930185317993,
-2.3290810585021973,
-0.4516730010509491,
-0.12415800243616104,
-1.15715801715850... | [
-946788.625
] | [
-0.2584153115749359,
10.891592979431152,
-2.308657169342041,
-0.3979615271091461,
-12.152853965759277,
-9.67236614227295,
-3.5508925914764404,
0.29241397976875305,
3.3408539295196533,
5.060881614685059,
1.3685193061828613,
0.32283860445022583,
-3.007944107055664,
-6.004197120666504,
10.6... |
[H+:42].[H+:46].[H:24][C-:19]1[C:20](=[C:21]([C:16](=[C:17]([C:18]1=[C:25]([F:26])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N+:7]2=[C:6]([C:5]([C@:3]([C:36]([C:35]2([H:39])[H:40])([H:37])[H:38])([H:4])[N:2]([C-:45]3[C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])... | [
-7.4272541999816895,
1.0047019720077515,
-1.4122519493103027,
-6.728092193603516,
-0.05382800102233887,
-0.7003769874572754,
-5.704811096191406,
0.4664190113544464,
0.2395630031824112,
-6.258518218994141,
0.48452600836753845,
1.2413330078125,
-4.765160083770752,
-0.9004819989204407,
0.20... | [
-946294.375
] | [
246.19004821777344,
9.937113761901855,
-24.673873901367188,
-71.66104125976562,
34.06025314331055,
-13.920825004577637,
-72.67919921875,
-91.80027770996094,
13.857453346252441,
26.05733871459961,
6.761105537414551,
-15.644444465637207,
-125.5004653930664,
75.17314147949219,
426.925292968... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-4.416454792022705,
-4.2107319831848145,
-1.0625569820404053,
-3.9325759410858154,
-3.3365650177001953,
0.0791810005903244,
-4.754293918609619,
-2.741755962371826,
0.4955289959907532,
-3.5002260208129883,
-3.933950901031494,
0.8892369866371155,
-2.932934045791626,
-2.448681116104126,
-0.... | [
-946788
] | [
5.326640605926514,
8.306601524353027,
4.107350826263428,
-6.5754570960998535,
-8.573179244995117,
6.3594255447387695,
3.1341261863708496,
-1.6344385147094727,
0.16699917614459991,
-2.5791797637939453,
2.8716981410980225,
-2.694139242172241,
-1.0309350490570068,
-1.4321931600570679,
-8.63... |
[H+:38].[H+:57].[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C-:42]([H:58])/[C:8](=[C:6](/[O-:7])\[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H:61])/[C:9]([H:10])([H:41])[C:11]([H:39])([H:40])/[N+:12](=[C:19](\[C:20]([H:21])([H:22])[H:23])/[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]2[C:29](=[C:30]([... | [
-0.6732159852981567,
-3.0714550018310547,
1.7618370056152344,
0.10048600286245346,
-2.5210559368133545,
0.43299099802970886,
1.1949059963226318,
-2.3870859146118164,
0.5281149744987488,
-0.22630800306797028,
-3.1478850841522217,
-0.47551700472831726,
-0.509564995765686,
-1.3640029430389404... | [
-946277.9375
] | [
150.05279541015625,
-6.523919105529785,
-42.718441009521484,
-57.999019622802734,
-75.5843734741211,
-9.76292610168457,
-14.182927131652832,
-7.69263219833374,
1.9513112306594849,
32.88529586791992,
-5.515503883361816,
34.68120574951172,
-102.5274658203125,
39.94797897338867,
285.3071899... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-5.839233875274658,
-0.3269059956073761,
-1.3849070072174072,
-5.214968204498291,
-0.9097970128059387,
-0.13168999552726746,
-5.624670028686523,
-0.44857800006866455,
0.7739130258560181,
-5.380756855010986,
-1.9910399913787842,
-0.0654359981417656,
-3.8083460330963135,
-0.6623489856719971,... | [
-946788.8125
] | [
8.245348930358887,
-2.378021717071533,
6.525183200836182,
-11.99614429473877,
-2.3120155334472656,
2.651838541030884,
1.417007565498352,
-2.6343986988067627,
-2.7249040603637695,
0.5838935375213623,
3.72489857673645,
1.018734097480774,
-0.16934947669506073,
4.4686598777771,
-9.7210559844... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-7.905930042266846,
-1.7715040445327759,
-0.09420700371265411,
-7.0284929275512695,
-0.6612570285797119,
-0.40098199248313904,
-5.875545024871826,
-0.6595709919929504,
0.49966099858283997,
-6.167774200439453,
-1.1134580373764038,
1.4651579856872559,
-4.771097183227539,
-1.5319329500198364,... | [
-946798.5625
] | [
2.6299424171447754,
0.8452188372612,
-0.8808076977729797,
4.093310832977295,
-0.7995232343673706,
-0.4665790796279907,
5.933847427368164,
-0.7121223211288452,
-6.728834629058838,
0.7590286135673523,
1.198221206665039,
-0.4492399990558624,
-0.5683901309967041,
-1.1050453186035156,
10.6053... |
[H+:34].[H:38][c:21]1[c:22]([c:23]([c:24]2[c:19]([c:20]1[H:39])[N:18]([C:17](=[C:31]3[C:30](=[C:29]([C-:28]=[C:27]([C:26]3=[S+:25]2)[H:35])[H:33])[H:32])[N:16]4[C:40]([C:42]([N:12]([C:13]([C:15]4([H:46])[H:47])([H:14])[H:48])[C:11]([H:50])([H:51])[C:10]([H:52])([H:53])[O:9][C-:6]([H:7])[H:8])([H:43])[H:44])([H:41])[H:4... | [
-3.3195390701293945,
-0.22211700677871704,
-2.4342739582061768,
-3.191025972366333,
-1.1515790224075317,
-2.8092200756073,
-4.562448978424072,
0.2415039986371994,
-2.3677210807800293,
-5.259521961212158,
-0.09205800294876099,
-3.263592004776001,
-4.687395095825195,
1.054447054862976,
-2.... | [
-958569.875
] | [
83.8457260131836,
-45.67096710205078,
-15.484223365783691,
-20.429534912109375,
48.81074142456055,
17.633371353149414,
-105.49996948242188,
-528.8780517578125,
-45.323646545410156,
35.01420974731445,
13.773663520812988,
24.57497787475586,
-46.781002044677734,
469.87176513671875,
35.13232... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])[C:15](=[C:14]([H:31])[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])[H:... | [
2.5044360160827637,
3.9936020374298096,
-0.5341010093688965,
2.6409599781036377,
2.7459189891815186,
0.12297499924898148,
3.710697889328003,
1.9500579833984375,
-0.3163459897041321,
4.457423210144043,
2.4705989360809326,
-0.5792329907417297,
4.02042293548584,
0.7930899858474731,
0.730086... | [
-946212.6875
] | [
105.12821960449219,
24.398433685302734,
197.88882446289062,
-92.83369445800781,
38.130638122558594,
70.16765594482422,
-164.81048583984375,
-172.30506896972656,
62.105430603027344,
138.23672485351562,
95.18807220458984,
-32.44180679321289,
-126.92194366455078,
160.76425170898438,
180.276... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
3.6540019512176514,
3.7223830223083496,
-0.9434049725532532,
2.174910068511963,
3.822269916534424,
-1.287132978439331,
1.7325329780578613,
4.707212924957275,
-0.8173850178718567,
2.023176908493042,
3.8555819988250732,
-2.3679349422454834,
1.4707640409469604,
2.66098690032959,
-0.84794598... | [
-946791
] | [
-9.259693145751953,
-2.731727361679077,
0.1051752120256424,
6.9696550369262695,
11.250617027282715,
0.3621319532394409,
0.6677595376968384,
-3.231950521469116,
-3.6787750720977783,
-0.6263103485107422,
0.1471058428287506,
3.0945115089416504,
0.32777753472328186,
-5.75556755065918,
-6.596... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-7.171932220458984,
1.3471850156784058,
-1.557481050491333,
-6.341369152069092,
0.3296999931335449,
-0.9325259923934937,
-5.493064880371094,
0.9121999740600586,
0.10555300116539001,
-6.106112003326416,
1.4589890241622925,
0.8531429767608643,
-4.648320198059082,
-0.12364800274372101,
0.85... | [
-946799.5625
] | [
4.18815279006958,
0.4907686412334442,
-1.862295150756836,
5.798158645629883,
-0.5188630819320679,
2.244609832763672,
5.755126476287842,
-1.6222684383392334,
-4.935575485229492,
0.8996966481208801,
-0.408084899187088,
-0.8493988513946533,
-4.043107986450195,
5.518548011779785,
3.799793958... |
[H+:38].[H+:57].[H:56][C-:44]\1[C:45](=[C:46]([C:47](=[C:48](/[C:43]1=[C:42](\[H:58])/[C:8]2([C:14]([C:13]([N+:12](=[C:19]([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C-:27]([H:36])[H:37])[C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])([H:17])[H:18])([H:15])[H:16])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])(... | [
0.16970400512218475,
4.437253952026367,
-0.6655030250549316,
1.1679940223693848,
3.4710168838500977,
0.0200009997934103,
2.1292500495910645,
3.4393060207366943,
-0.5193679928779602,
1.2395340204238892,
3.8020288944244385,
1.0155340433120728,
0.4168420135974884,
2.026608943939209,
0.02048... | [
-946228.5
] | [
31.783472061157227,
-21.735315322875977,
-62.98173904418945,
-63.87224578857422,
-31.857362747192383,
-56.19802474975586,
-16.510515213012695,
-11.21437931060791,
7.675289630889893,
6.798884868621826,
-14.24609375,
35.164337158203125,
-33.06657791137695,
356.21636962890625,
408.139068603... |
[H+:5].[H+:34].[H:35][C:27]1=[C-:28][C:29](=[C:30]([C:31]2=[C:26]1[S+:25]=[C:24]3[C-:19]([C:20](=[C:21]([C:22](=[C:23]3[H:36])[H:37])[H:38])[H:39])[N:18]=[C:17]2[N+:15]4([C:40]([C:41]([N:12]([C:13]([C:14]4([H:46])[H:47])([H:48])[H:49])[C:11]([H:50])([H:51])[C-:8]([H:9])[H:10])([H:42])[H:43])([H:44])[H:45])[H:16])[H:32]... | [
-2.1536478996276855,
-1.482422947883606,
0.32544100284576416,
-2.073961019515991,
-1.789955973625183,
1.1548420190811157,
-3.220283031463623,
-1.8598389625549316,
-0.4284830093383789,
-3.382988929748535,
-1.4355249404907227,
-1.3708280324935913,
-3.264720916748047,
-3.198539972305298,
-0... | [
-958632.0625
] | [
22.16990089416504,
64.95221710205078,
-111.3441390991211,
-4.842275142669678,
-48.67680358886719,
102.86573791503906,
-110.6792221069336,
-143.7472686767578,
38.464149475097656,
15.335465431213379,
32.53262710571289,
-24.686656951904297,
14.863567352294922,
87.02039337158203,
25.97670936... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])[C:15](=[C:14]([H:31])[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])[H:... | [
-7.500199794769287,
-0.5380269885063171,
-1.5717170238494873,
-7.06669807434082,
-0.7527009844779968,
-0.2651689946651459,
-5.670370101928711,
-0.44586899876594543,
0.06302600353956223,
-5.696197032928467,
-0.8363320231437683,
1.1242320537567139,
-4.900629043579102,
-1.690871000289917,
-... | [
-946317.4375
] | [
103.70296478271484,
21.959299087524414,
-44.603206634521484,
-53.755226135253906,
22.311973571777344,
37.09836959838867,
-79.96312713623047,
-56.954246520996094,
22.934616088867188,
21.230192184448242,
16.01265525817871,
-18.46791648864746,
19.478078842163086,
30.44150161743164,
228.8437... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.3585189580917358,
4.066789150238037,
-1.1484270095825195,
-1.8264080286026,
2.760960102081299,
-1.7940700054168701,
-2.8466389179229736,
2.7151710987091064,
-1.4673579931259155,
-1.8989770412445068,
2.729106903076172,
-2.908212900161743,
-1.1681050062179565,
1.468701958656311,
-1.5460... | [
-946251.4375
] | [
112.9091567993164,
-91.5855484008789,
-192.10113525390625,
-32.22867965698242,
-2.998445749282837,
-47.71002960205078,
-17.386188507080078,
-17.24827003479004,
4.462463855743408,
7.9988789558410645,
15.762507438659668,
18.276355743408203,
-58.83702087402344,
59.83656311035156,
100.691261... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-6.063323020935059,
-0.6414620280265808,
-0.8504570126533508,
-5.439202785491943,
0.6870589852333069,
-0.44900399446487427,
-5.648634910583496,
1.4616479873657227,
-1.1893529891967773,
-5.807650089263916,
0.9975870251655579,
0.5341579914093018,
-4.014527797698975,
0.5956529974937439,
-0.... | [
-946788.25
] | [
7.254830360412598,
5.791203498840332,
2.7061586380004883,
-12.846610069274902,
-1.4021811485290527,
3.028068780899048,
0.8902812600135803,
-1.4108151197433472,
2.6929473876953125,
1.1909247636795044,
0.7578938007354736,
-4.529982089996338,
2.646839141845703,
2.170895576477051,
-7.9761300... |
[H:22][C:21]1=[C:20]([C+:19]([C:18](=[C:25]([F:26])[F:28])[C:17](=[C:16]1/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N+:7](=[C:6]([H:41])[H:42])[C:35]([H:39])([H:40])[C:36]([H:37])([H:38])[C@:3]([H:4])([C-:5]([H:43])[H:44])/[N+:2](=[C:45](\[H:46])/[C:51]([H:52])([H:53])[C-:... | [
6.265607833862305,
-0.9172850251197815,
-2.0019330978393555,
6.6529860496521,
-0.05889499932527542,
-0.9695000052452087,
5.47696590423584,
0.460440993309021,
-0.27270200848579407,
4.618227958679199,
0.5297819972038269,
-1.0450899600982666,
4.753974914550781,
-0.8367180228233337,
0.596809... | [
-946288.9375
] | [
-11.885777473449707,
-22.146503448486328,
-59.15641784667969,
-325.340087890625,
125.02647399902344,
-126.97162628173828,
-90.73916625976562,
-32.05165100097656,
-25.44174575805664,
37.54022979736328,
12.391798973083496,
16.966787338256836,
-0.14361952245235443,
136.04379272460938,
98.07... |
[H+:42].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N+:7]2=[C:6]([C:5]([C@:3]([C:36]([C:35]2([H:39])[H:40])([H:37])[H:38])([H:4])[N:2]([C:1]([H:59])([H:60])[H:61])[C:45]([H:46])([C:51... | [
-8.147488594055176,
0.010068000294268131,
1.7054460048675537,
-7.190900802612305,
0.3092010021209717,
0.4931420087814331,
-5.82983922958374,
0.7636380195617676,
0.8415939807891846,
-6.028296947479248,
1.192702054977417,
1.7840919494628906,
-5.022037982940674,
-0.6974470019340515,
0.97656... | [
-946281.8125
] | [
71.13749694824219,
-160.87628173828125,
-96.4617691040039,
-105.5848617553711,
-5.677333831787109,
18.532672882080078,
-76.22362518310547,
-99.80303955078125,
-41.378173828125,
12.635697364807129,
5.798656463623047,
32.881832122802734,
22.201215744018555,
258.59539794921875,
359.18133544... |
[H+:25].[H:56][C-:44]1[C:45](=[C:46]([C:47](=[C-:48][C:43]1=[C:42]([H:57])[H:58])[H:53])[H:54])[H:55].[H:34][C:30]1=[C:29]([N:28]=[N+:32]=[C:31]1[H:33])[H:35].[H:36][C:27](=[C:24]([H:26])[C@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[N+:12](=[C:13]([H:17])[H:18])[C:11]([H:39])([H:40])[C:9]([H:10])([H:41])[C:8](=[C:14]([... | [
-3.8151469230651855,
-1.1164159774780273,
-2.294524908065796,
-2.5793840885162354,
-2.0790650844573975,
-2.036320924758911,
-2.9611549377441406,
-2.9360060691833496,
-1.7025330066680908,
-2.0417909622192383,
-2.259342908859253,
-2.9373860359191895,
-1.8932960033416748,
-1.7627229690551758,... | [
-946090.9375
] | [
9.24488353729248,
-43.44204330444336,
-67.86454772949219,
-199.4540557861328,
-24.234609603881836,
-215.0277862548828,
-50.46670913696289,
-97.04425048828125,
5.634090900421143,
5.990305423736572,
0.9308196902275085,
-30.470571517944336,
159.1668243408203,
56.343650817871094,
327.1121215... |
[H+:46].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C-:45]3[C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])... | [
-7.692986011505127,
-0.09593699872493744,
0.11685500293970108,
-6.29447078704834,
-0.2821129858493805,
-0.5881189703941345,
-5.405881881713867,
0.954774022102356,
-0.4403989911079407,
-6.1624040603637695,
1.7140589952468872,
-0.4275299906730652,
-4.71089506149292,
0.7038620114326477,
0.7... | [
-946285.75
] | [
27.19658660888672,
47.16950988769531,
-248.7031707763672,
-119.37936401367188,
131.95147705078125,
-0.7247133255004883,
-98.57782745361328,
-103.0092544555664,
-10.625591278076172,
-4.601540565490723,
19.898420333862305,
16.42978858947754,
-123.25372314453125,
225.87078857421875,
186.274... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
5.793169975280762,
1.6661139726638794,
1.8233059644699097,
5.8477702140808105,
1.1612889766693115,
0.46909499168395996,
4.937297821044922,
0.059891000390052795,
0.2263379991054535,
4.088242053985596,
0.2148820012807846,
0.901764988899231,
4.400548934936523,
0.10437899827957153,
-1.219341... | [
-946796.375
] | [
-2.1328887939453125,
-2.427989959716797,
-2.5387728214263916,
-7.244849681854248,
2.5957753658294678,
-0.15511606633663177,
2.750868797302246,
-3.5149667263031006,
-4.666517734527588,
0.6138331294059753,
-0.5281611084938049,
-0.8252519965171814,
-1.1441832780838013,
-4.999848365783691,
3... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
7.553577899932861,
-2.294611930847168,
-0.7697370052337646,
6.93255090713501,
-0.9962599873542786,
-0.8981559872627258,
5.5030598640441895,
-1.001670002937317,
-0.6593319773674011,
5.14831018447876,
-1.961272954940796,
-1.052306056022644,
5.085169792175293,
-0.9330329895019531,
0.8234069... | [
-946795.75
] | [
-4.109857559204102,
1.7685856819152832,
0.2591908276081085,
-4.052552700042725,
-5.796761512756348,
-3.5073490142822266,
-0.8371896743774414,
2.683551073074341,
1.1734671592712402,
-0.30485799908638,
1.2416222095489502,
1.264870285987854,
-2.1048288345336914,
-3.384119749069214,
-6.06716... |
[H+:25].[H+:37].[H+:38].[H:55][C-:45]1[C+:46]([C-:47]([C+:48]([C-:43]([C+:44]1[H:56])[C-:42]([H:57])[H:58])[C:49]([F:50])([F:51])[F:52])[H:53])[H:54].[H:34][C-:30]1[C+:31]([N-:32][N:28]([C+:29]1[H:35])[C-:27]([H:36])[C-:24]([H:26])[C+:19]([C:20]([H:21])([H:22])[H:23])[N:12]2[C:13]([C:14]([C+:8]([C:9]([C:11]2([H:39])[H:... | [
-2.458415985107422,
-4.957819938659668,
1.3019189834594727,
-1.9879900217056274,
-4.077454090118408,
0.04122599959373474,
-1.3137309551239014,
-4.497671127319336,
-0.6771720051765442,
-2.9718708992004395,
-3.7778379917144775,
-0.5407080054283142,
-1.4422270059585571,
-3.0890181064605713,
... | [
-946237.375
] | [
200.36251831054688,
-57.88203430175781,
-79.10559844970703,
-200.84304809570312,
-238.77073669433594,
-78.55239868164062,
-3.2803568840026855,
-47.1001091003418,
-18.627634048461914,
29.61030387878418,
-24.503620147705078,
15.094195365905762,
187.0003204345703,
256.4243469238281,
235.454... |
[H+:25].[H+:38].[H:26]/[C-:24]=[C:19](\[C:20]([H:21])([H:22])[H:23])/[N:12]1[C:13]([C:14]([C:8]([C:9]([C:11]1([H:39])[H:40])([H:10])[H:41])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H:61])[C:42]([H:57])([H:58])[c:43]2[c:44]([c:45]([c:46]([c:47]([c:48]2[C:49]([F:50])([F:51])[F:52])[H:53])[H:54])[H:55])[... | [
4.603260040283203,
3.5483360290527344,
-1.6636240482330322,
3.2281510829925537,
3.8852639198303223,
-1.6466350555419922,
3.0597848892211914,
4.639832973480225,
-0.8099449872970581,
2.7696759700775146,
4.341754913330078,
-2.5823850631713867,
2.2991549968719482,
2.5424959659576416,
-1.6523... | [
-946237.875
] | [
40.9293098449707,
38.92808151245117,
-87.64048767089844,
-112.99966430664062,
21.13698387145996,
-7.18458366394043,
-17.601524353027344,
-35.95408630371094,
-14.454469680786133,
25.767898559570312,
-10.620649337768555,
24.510629653930664,
53.39124298095703,
79.16529846191406,
117.1822052... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
0.6097649931907654,
2.8747799396514893,
-1.5934369564056396,
0.7775800228118896,
1.7811199426651,
-0.6605799794197083,
2.101356029510498,
1.1943360567092896,
-0.6076459884643555,
1.9966559410095215,
0.29668501019477844,
0.016990000382065773,
2.572174072265625,
0.7261850237846375,
-1.9884... | [
-946796.6875
] | [
2.9149627685546875,
-4.854021072387695,
0.37097105383872986,
0.9399303793907166,
-5.000844478607178,
-2.2603065967559814,
2.5646936893463135,
0.3187617361545563,
-3.8597099781036377,
0.9359567165374756,
1.9129036664962769,
-0.9711945652961731,
-0.6145588755607605,
-2.3667054176330566,
7.... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
2.9638259410858154,
3.8803861141204834,
0.3403339982032776,
2.1930899620056152,
2.7193000316619873,
0.2918890118598938,
2.8598129749298096,
1.5430200099945068,
0.4560459852218628,
2.079253911972046,
0.6473379731178284,
0.07908400148153305,
4.070547103881836,
1.0910279750823975,
-0.395900... | [
-946161.375
] | [
58.74599075317383,
41.90406799316406,
-15.079654693603516,
-103.28366088867188,
54.694236755371094,
-32.83302688598633,
-102.51097869873047,
-135.5571746826172,
9.286905288696289,
25.319761276245117,
46.156646728515625,
29.17828941345215,
40.992706298828125,
82.45793151855469,
269.308929... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-0.1344980001449585,
-3.0594139099121094,
-1.913802981376648,
-1.26460599899292,
-2.868628978729248,
-0.9123849868774414,
-2.199286937713623,
-2.635138988494873,
-1.4331330060958862,
-1.397150993347168,
-3.7572450637817383,
-0.29185599088668823,
-0.9767559766769409,
-1.8170770406723022,
... | [
-946788.0625
] | [
-4.515746593475342,
4.506475925445557,
6.947027206420898,
-3.6713340282440186,
-5.691813945770264,
-10.740763664245605,
2.1692354679107666,
-2.1590161323547363,
3.1562013626098633,
-0.6680500507354736,
2.4477884769439697,
-1.2355507612228394,
6.616268157958984,
-0.5697822570800781,
4.870... |
[H+:36].[H:53][C:47]1=[C-:48][C:43](=[C:44]([C:45](=[C:46]1[H:54])[H:55])[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])/[C:27](=[N+:28]\3/[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])/[H:37])... | [
-1.338737964630127,
-5.702554225921631,
-0.4401479959487915,
-1.6719340085983276,
-4.806427001953125,
0.6136519908905029,
-2.7591800689697266,
-4.663113117218018,
0.641959011554718,
-1.3630369901657104,
-5.170882225036621,
1.544348955154419,
-1.2908819913864136,
-3.6483519077301025,
0.29... | [
-946235.8125
] | [
-1.3976750373840332,
-65.14854431152344,
-84.23318481445312,
-135.72732543945312,
-86.33367919921875,
16.82662582397461,
-12.458205223083496,
-28.191957473754883,
13.395198822021484,
21.757871627807617,
-3.608346700668335,
37.14337921142578,
122.51947784423828,
209.19923400878906,
-4.052... |
[H+:41].[H:56][C-:44]1[C:45](=[C:46]([C:47](=[C:48]([C:43]1=[C:42]([H:57])[H:58])[C:49]([F:50])([F:51])[F:52])[H:53])[H:54])[H:55].[H:34][C:30]1=[C:29]([N:28]=[N+:32]=[C:31]1[H:33])[H:35].[H:10][C:9]1=[C:8]([C:14]([C:13]([N:12]([C:11]1([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C... | [
1.0761610269546509,
2.7823729515075684,
0.6527829766273499,
0.6077150106430054,
1.780769944190979,
1.5623940229415894,
1.3936259746551514,
1.4659830331802368,
2.184715986251831,
-0.24837300181388855,
2.233704090118408,
2.17415189743042,
-0.1415890008211136,
0.5505729913711548,
0.69468402... | [
-946324.6875
] | [
53.2536506652832,
44.84696578979492,
-79.3609390258789,
-111.23551940917969,
-23.223255157470703,
-4.194222927093506,
14.923287391662598,
-31.1273136138916,
16.6932373046875,
25.620996475219727,
-26.526901245117188,
-12.979964256286621,
47.368194580078125,
79.17222595214844,
127.64187622... |
[H+:32].[H+:46].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N-:11][C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C-:45]3[C:51]([C:49]([C:48]([C:47]3([H:57])[H:58]... | [
-8.300490379333496,
1.1241790056228638,
-0.5746809840202332,
-7.0536651611328125,
0.6968460083007812,
0.11696600168943405,
-5.780552864074707,
1.2225760221481323,
-0.46819400787353516,
-6.087212085723877,
2.0583229064941406,
-0.9616280198097229,
-4.876454830169678,
1.2264759540557861,
0.... | [
-946237.9375
] | [
38.09473419189453,
151.5933380126953,
146.7502899169922,
-85.26470947265625,
44.16423416137695,
7.961526393890381,
-160.59544372558594,
-90.42310333251953,
2.8978703022003174,
-10.12586498260498,
75.67250061035156,
-15.079683303833008,
21.51284408569336,
137.33595275878906,
265.710479736... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-0.41273000836372375,
-5.414433002471924,
1.173092007637024,
-1.6364309787750244,
-4.547562122344971,
1.4317569732666016,
-2.4091479778289795,
-4.7503662109375,
0.6832839846611023,
-2.0341320037841797,
-4.715424060821533,
2.4346530437469482,
-1.308279037475586,
-3.157336950302124,
1.3919... | [
-946794.6875
] | [
-4.7867431640625,
8.148804664611816,
0.31730079650878906,
-2.0173449516296387,
-12.21509838104248,
-3.4593660831451416,
1.4043452739715576,
0.7353975772857666,
4.308767318725586,
0.20370270311832428,
0.9793257117271423,
-3.066725254058838,
2.3030388355255127,
2.9400179386138916,
6.116654... |
[H+:25].[H+:37].[H:53][C:47]1=[C:46]([C:45](=[C:44]([C:43](=[C:42]([H:57])[H:58])[C-:48]1[C:49]([F:50])([F:51])[F:52])[H:56])[H:55])[H:54].[H:34][C:30]1=[C:29]([N:28]([N:32]=[C:31]1[H:33])/[C:27](=[C:24](\[H:26])/[C@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[N:12]([C-:13]([H:17])[H:18])[C:11]([H:39])([H:40])[C:9]([H:10... | [
-3.4838550090789795,
-4.150567054748535,
-0.018571000546216965,
-1.872428059577942,
-4.079418182373047,
-0.2831900119781494,
-1.3647079467773438,
-4.510341167449951,
0.5089870095252991,
-1.6691360473632812,
-4.525096893310547,
-1.267482042312622,
-1.5267590284347534,
-2.899216890335083,
... | [
-946241.125
] | [
42.77420425415039,
78.43866729736328,
24.219799041748047,
-133.9864501953125,
-165.9735870361328,
-33.99827575683594,
22.29405403137207,
-37.883819580078125,
34.528282165527344,
-2.8022587299346924,
-23.83616065979004,
9.141563415527344,
65.95869445800781,
242.47653198242188,
95.76824951... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.2148280143737793,
-4.516395092010498,
-0.3560270071029663,
-1.2707840204238892,
-4.117592811584473,
0.7691400051116943,
-1.569159984588623,
-4.5769572257995605,
1.713731050491333,
-0.24368500709533691,
-4.4052019119262695,
0.5214710235595703,
-1.3122960329055786,
-2.7116858959198,
1.0... | [
-946791.125
] | [
4.735678195953369,
6.037331581115723,
5.614199638366699,
1.8656972646713257,
-11.844104766845703,
-5.691000461578369,
1.6770710945129395,
1.5303257703781128,
-2.25485897064209,
-3.5580525398254395,
0.48201608657836914,
2.8806238174438477,
-4.129450798034668,
2.847944974899292,
4.21835803... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.412207007408142,
-4.005979061126709,
-1.8853739500045776,
-2.205605983734131,
-3.3259150981903076,
-0.7784559726715088,
-3.006092071533203,
-2.714751958847046,
-1.205230951309204,
-2.6252150535583496,
-4.056327819824219,
-0.08435499668121338,
-1.3673499822616577,
-2.4928839206695557,
... | [
-946789.8125
] | [
-1.1792445182800293,
6.068165302276611,
7.198133945465088,
-6.967886924743652,
-4.10255765914917,
-10.379725456237793,
1.4675981998443604,
-2.873767375946045,
2.8648903369903564,
0.4464236795902252,
2.37705659866333,
-1.3694015741348267,
1.4918292760849,
-5.988498210906982,
7.16836547851... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
1.0745209455490112,
3.704087972640991,
-2.5305190086364746,
2.1370460987091064,
2.7375268936157227,
-2.0277600288391113,
2.544858932495117,
2.136949062347412,
-2.8434510231018066,
2.9421470165252686,
3.286052942276001,
-1.5281319618225098,
1.5848430395126343,
1.7912559509277344,
-1.11238... | [
-946789.75
] | [
3.3325400352478027,
-7.02427864074707,
5.701453685760498,
4.674682140350342,
10.544300079345703,
-5.0576605796813965,
-0.2946456968784332,
1.1764483451843262,
2.7745118141174316,
-1.3869552612304688,
-3.139275074005127,
-2.815422534942627,
-5.213326930999756,
-4.3048601150512695,
-2.4232... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C-:42]([H:57])[H:58])[C:49]([F:50])([F:51])[F:52])[H:53])[H:54].[H:34][C:30]1=[C:29]([N:28]([N:32]=[C:31]1[H:33])[C:27]([H:36])([H:37])[C:24]([H:25])([H:26])[C@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[N+:12](=[C:13]([H:17])[H:18])[C:11]([H:39])([H:40])[C:9]([H:1... | [
-0.6414470076560974,
-4.815470218658447,
-1.0057779550552368,
-1.6378090381622314,
-3.807455062866211,
-0.8233299851417542,
-2.283935070037842,
-3.5878970623016357,
-1.7147940397262573,
-2.3250670433044434,
-4.136022090911865,
0.02449600026011467,
-1.224971055984497,
-2.6763010025024414,
... | [
-946249.6875
] | [
87.75387573242188,
-79.17060089111328,
-15.805541038513184,
-194.02000427246094,
-208.6265869140625,
-30.898406982421875,
-7.910778045654297,
-49.69227600097656,
-2.043825387954712,
7.925292491912842,
9.763165473937988,
-17.048227310180664,
133.77203369140625,
285.29901123046875,
165.840... |
[H+:25].[H+:55].[H:56][C:44]1=[C-:45][C:46](=[C:47]([C-:48]([C:43]1=[C:42]([H:57])[H:58])[C:49]([F:50])([F:51])[F:52])[H:53])[H:54].[H:34][C:30]1=[C:29]([N:28]([N:32]=[C:31]1[H:33])[C:27]([H:36])([H:37])/[C:24](=[C:19](/[H:38])\[C:20]([H:21])([H:22])[H:23])/[H:26])[H:35].[H:15][C:14](=[C:8]([C:6](=[O:7])[O:5][C:2]([H:3... | [
-4.0210041999816895,
-3.8780670166015625,
-0.06810099631547928,
-4.261054039001465,
-2.454525947570801,
0.22487400472164154,
-5.03220796585083,
-1.9480650424957275,
-0.44949498772621155,
-4.6828508377075195,
-2.431349992752075,
1.246785044670105,
-3.268080949783325,
-1.7563380002975464,
... | [
-946219.6875
] | [
-13.383569717407227,
2.5282700061798096,
-122.822265625,
-219.4440460205078,
-70.90992736816406,
-17.83962631225586,
-7.150723934173584,
-33.609764099121094,
18.705665588378906,
14.145283699035645,
15.766212463378906,
-3.216404438018799,
190.92662048339844,
104.924560546875,
86.668685913... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-0.422419011592865,
-3.3974130153656006,
2.244788885116577,
0.3749130070209503,
-2.953150987625122,
1.0321890115737915,
1.448272943496704,
-2.939903974533081,
1.2520380020141602,
0.2017029970884323,
-3.6084980964660645,
0.17156599462032318,
-0.022676000371575356,
-1.6248470544815063,
0.6... | [
-946791.5625
] | [
3.2732715606689453,
7.094754219055176,
-6.73379373550415,
1.2454655170440674,
-12.796114921569824,
-0.1622879058122635,
-2.4761877059936523,
0.244276762008667,
-2.2481210231781006,
1.6766051054000854,
2.3451733589172363,
3.5132391452789307,
-2.2525110244750977,
1.7387433052062988,
7.9048... |
[H+:46].[H+:56].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C-:45]3[C:47]([C-:48]([C:49]([C:51]3([H:52... | [
-7.661900997161865,
0.4592590034008026,
-1.1458669900894165,
-7.015151023864746,
-0.5366079807281494,
-0.3245460093021393,
-5.568021774291992,
-0.4329819977283478,
-0.20171600580215454,
-5.439558029174805,
-1.4091440439224243,
0.447174996137619,
-5.017593860626221,
-0.975039005279541,
-1... | [
-946321.375
] | [
19.761035919189453,
99.8248519897461,
120.05120086669922,
-98.0977783203125,
20.487398147583008,
32.596378326416016,
-64.97196197509766,
-91.39257049560547,
40.07539749145508,
13.201659202575684,
47.05549240112305,
-14.014432907104492,
-11.190773010253906,
136.41201782226562,
91.68670654... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.9774359464645386,
-3.058232069015503,
1.50688898563385,
-1.4047470092773438,
-1.7120510339736938,
1.9067800045013428,
-2.0903170108795166,
-1.1583219766616821,
2.556778907775879,
-0.4531959891319275,
-1.824254035949707,
2.439091920852661,
-1.1810009479522705,
-0.948606014251709,
0.719... | [
-946792.625
] | [
3.5067882537841797,
9.69287395477295,
-2.07057523727417,
-1.0300112962722778,
-4.952558994293213,
10.962733268737793,
2.7556488513946533,
-1.333500862121582,
-1.4287447929382324,
-3.289641857147217,
1.3642183542251587,
-1.061059594154358,
1.9915591478347778,
-4.376382827758789,
-3.977620... |
[H+:56].[H:55][C-:48]=[C:47]([H:57])[H:58].[H:24][C-:19]1[C:20](=[C:21]([C:16](=[C:17]([C:18]1=[C:25]([F:26])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])/[N+:2](=[C:45](\[H:46])/[C:51]([... | [
8.409146308898926,
-1.1279850006103516,
-0.4438270032405853,
7.341341018676758,
-0.6938089728355408,
0.19251999258995056,
6.102920055389404,
-1.0995310544967651,
-0.37856701016426086,
6.238598823547363,
-2.210582971572876,
-0.7917649745941162,
4.919602870941162,
-1.584036946296692,
0.595... | [
-946252.4375
] | [
141.9999542236328,
-17.200836181640625,
-60.565269470214844,
-170.18687438964844,
51.47286605834961,
58.78346252441406,
-94.62093353271484,
-94.26332092285156,
-3.6558115482330322,
6.760400295257568,
55.707279205322266,
-9.996198654174805,
25.548141479492188,
105.36895751953125,
149.3612... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-6.346199989318848,
0.9623759984970093,
1.7035720348358154,
-6.086740016937256,
-0.1626950055360794,
0.8295339941978455,
-5.331110954284668,
0.12485799938440323,
-0.39027100801467896,
-6.018805980682373,
0.3178029954433441,
-1.2358180284500122,
-4.40273904800415,
1.3373839855194092,
-0.2... | [
-946798.875
] | [
2.0873982906341553,
0.2850915491580963,
-2.9295804500579834,
6.2941389083862305,
2.0662031173706055,
-2.517854928970337,
6.012782573699951,
-4.8446526527404785,
3.978555202484131,
1.2110944986343384,
0.717025637626648,
0.16324841976165771,
-5.045702934265137,
-0.4118771553039551,
-6.2563... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.1929569244384766,
-4.181798934936523,
0.4903840124607086,
-1.8652119636535645,
-3.1926109790802,
-0.6130549907684326,
-1.3468409776687622,
-3.686091899871826,
-1.4435789585113525,
-2.7681260108947754,
-2.7125649452209473,
-1.003512978553772,
-0.9973329901695251,
-2.1876161098480225,
-... | [
-946790.125
] | [
5.533175945281982,
8.289255142211914,
-4.138225078582764,
-11.265037536621094,
-6.2720232009887695,
-5.4046807289123535,
-1.4944262504577637,
2.747314929962158,
1.705581784248352,
4.334123611450195,
-2.474357843399048,
1.0675840377807617,
3.4180116653442383,
-7.227430820465088,
8.3665132... |
[H:24][C:19]1=[C-:18][C:17](=[C:16]([C:21](=[C:20]1[H:23])[H:22])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:1]([H:59])([H:60])[H:61])[C:45]([H:46])([C:47]([H:57])([H:58])[C-:48]([H:55])[H:56... | [
1.1112979650497437,
4.178563117980957,
0.9029229879379272,
1.300421953201294,
2.728555917739868,
0.9069070219993591,
2.5457239151000977,
2.289206027984619,
0.3555710017681122,
3.2154018878936768,
2.9049179553985596,
0.6019859910011292,
2.78951096534729,
0.7162629961967468,
0.941075026988... | [
-946288.5625
] | [
-40.5962028503418,
-32.786155700683594,
-79.89973449707031,
-100.42918395996094,
33.01560592651367,
22.434322357177734,
-179.3756866455078,
-208.1363983154297,
-22.01750373840332,
132.4348907470703,
106.33810424804688,
54.560001373291016,
-107.60748291015625,
137.4047393798828,
171.73632... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
1.623587965965271,
3.8806591033935547,
1.4931080341339111,
1.5914700031280518,
2.469074010848999,
1.0778789520263672,
2.867103099822998,
1.8960169553756714,
0.8466910123825073,
3.469604969024658,
2.242371082305908,
1.5433709621429443,
2.6233909130096436,
0.14862899482250214,
1.1089359521... | [
-946270.875
] | [
-1.4444248676300049,
-21.151586532592773,
-172.5953826904297,
-107.5859375,
45.55708312988281,
3.8805437088012695,
-146.9143524169922,
-136.4097442626953,
-61.453617095947266,
75.18500518798828,
32.33668518066406,
78.42467498779297,
-62.762367248535156,
129.30865478515625,
163.7929840087... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-5.511112213134766,
-0.5741779804229736,
1.9030970335006714,
-6.077328205108643,
-0.033681999891996384,
0.6539899706840515,
-5.204866886138916,
0.6043310165405273,
-0.400518000125885,
-5.974039077758789,
0.9759889841079712,
-1.121548056602478,
-4.400175094604492,
1.4095189571380615,
0.03... | [
-946234.375
] | [
37.37138366699219,
-15.84835433959961,
-23.88260269165039,
-93.43209838867188,
-4.111603260040283,
-5.382199764251709,
-317.4936218261719,
-229.69308471679688,
-55.626434326171875,
9.367509841918945,
11.463387489318848,
8.311667442321777,
117.41281127929688,
329.1069030761719,
332.967926... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.603253960609436,
-4.014373779296875,
0.004770999774336815,
-2.3698151111602783,
-2.712238073348999,
0.18399499356746674,
-2.9205210208892822,
-2.4658360481262207,
-0.7304030060768127,
-3.0580320358276367,
-2.7722620964050293,
1.0291030406951904,
-1.4909429550170898,
-1.631050944328308,
... | [
-946790.3125
] | [
-0.6706327795982361,
9.438859939575195,
0.6937503814697266,
-6.156292915344238,
-9.624738693237305,
-6.835740089416504,
0.32035547494888306,
-0.2012207806110382,
4.569639682769775,
1.3891181945800781,
1.3770986795425415,
-2.5298662185668945,
2.158501386642456,
-0.3292894661426544,
8.1269... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-6.704216957092285,
0.6418470144271851,
-2.017996072769165,
-7.015263080596924,
0.4250729978084564,
-0.6177899837493896,
-5.841785907745361,
0.2340800017118454,
0.22510500252246857,
-6.2084760665893555,
-0.12519200146198273,
1.191372036933899,
-4.805858135223389,
-0.7873420119285583,
-0.... | [
-946801.8125
] | [
-1.5555102825164795,
-0.07056821137666702,
1.3245490789413452,
-3.2310101985931396,
-0.7554035782814026,
0.28181037306785583,
6.209195137023926,
5.73257303237915,
-3.3428306579589844,
0.5865746736526489,
0.1955549269914627,
0.158527672290802,
-5.32576322555542,
-0.1268128901720047,
7.801... |
[H+:38].[H+:57].[H:56][C-:44]\1[C:45](=[C:46]([C:47](=[C:48](/[C:43]1=[C:42](/[H:58])\[C@@:8]([C-:14]([H:15])[H:16])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H:61])[C:9]([H:10])([H:41])[C:11]([H:39])([H:40])/[N+:12](=[C:19](/[C:20]([H:21])([H:22])[H:23])\[C:24]([H:25])([H:26])[C+:27]([H:36])[H:37])/[C... | [
-4.220210075378418,
-1.7975200414657593,
2.05206298828125,
-3.285275936126709,
-2.262279987335205,
0.7804909944534302,
-2.967974901199341,
-3.207181930541992,
0.864952027797699,
-3.934981107711792,
-2.1929850578308105,
-0.18412600457668304,
-2.2462799549102783,
-1.608970046043396,
0.5611... | [
-946132.875
] | [
-11.768051147460938,
75.05342864990234,
-148.44798278808594,
-249.76182556152344,
-31.374387741088867,
0.28689515590667725,
3.934734344482422,
-98.94324493408203,
13.691325187683105,
16.728702545166016,
-10.96023178100586,
34.54294967651367,
-97.35078430175781,
263.0522155761719,
350.163... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-1.977336049079895,
-1.8375420570373535,
-1.532701015472412,
-3.3134899139404297,
-1.7931209802627563,
-0.9810479879379272,
-3.724821090698242,
-0.5027440190315247,
-0.4522559940814972,
-4.644001007080078,
-0.6800810098648071,
0.11923900246620178,
-2.7229909896850586,
0.19450099766254425,
... | [
-946799
] | [
-2.595348358154297,
-2.718130588531494,
1.2880187034606934,
-3.51381778717041,
0.2180475890636444,
-2.191091299057007,
4.36463737487793,
5.640565395355225,
-6.232395648956299,
0.30486273765563965,
0.049542415887117386,
0.0321819968521595,
-8.78991985321045,
-1.6848227977752686,
2.5327394... |
[H+:25].[H+:38].[H:34][C-:30]1[C-:29]([N:28]([N-:32][C+:31]1[H:33])[C:27]([H:36])([H:37])[C+:24]([H:26])[C+:19]([C:20]([H:21])([H:22])[H:23])[N:12]2[C:13]([C:14]([C:8]([C:9]([C:11]2([H:39])[H:40])([H:10])[H:41])([C-:6]([O-:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H:61])[C:42]([H:57])([H:58])[C-:43]3[C+:44]([C-:... | [
1.6137299537658691,
5.28305721282959,
-1.083888053894043,
0.29111701250076294,
4.751917839050293,
-1.2817169427871704,
-0.31053000688552856,
5.236471176147461,
-0.47923800349235535,
-0.25767800211906433,
5.006621837615967,
-2.2600889205932617,
0.12890000641345978,
3.1562299728393555,
-1.... | [
-946249.8125
] | [
11.931730270385742,
24.280900955200195,
-117.89591979980469,
-103.94236755371094,
-15.797074317932129,
-41.822689056396484,
-7.842572212219238,
-33.480926513671875,
-6.741888046264648,
29.464481353759766,
-0.3688543736934662,
31.391891479492188,
10.360264778137207,
110.51630401611328,
12... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
0.13961899280548096,
5.202576160430908,
-0.81980299949646,
-1.2366960048675537,
4.601447105407715,
-1.0661989450454712,
-1.9167499542236328,
4.865954875946045,
-0.24996599555015564,
-1.6490869522094727,
4.9371747970581055,
-2.0199339389801025,
-1.17317795753479,
3.1779749393463135,
-1.17... | [
-946791.6875
] | [
-6.236333847045898,
-7.087052345275879,
-0.7039424777030945,
0.4793242812156677,
11.7935152053833,
4.6926140785217285,
1.0371628999710083,
-0.5217909216880798,
-4.468352794647217,
0.22401820123195648,
-1.2839845418930054,
2.9698829650878906,
1.3823614120483398,
-2.4710981845855713,
-6.57... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-1.9442590475082397,
-3.8707170486450195,
1.3778020143508911,
-1.9575779438018799,
-2.8948519229888916,
0.3101330101490021,
-3.0320510864257812,
-1.9243539571762085,
0.4263179898262024,
-3.8429861068725586,
-2.4362659454345703,
0.9586120247840881,
-2.691946029663086,
-0.6458560228347778,
... | [
-946800.875
] | [
-2.8225741386413574,
3.3137152194976807,
-1.9840885400772095,
-6.8583502769470215,
-1.6841883659362793,
0.8481276631355286,
3.099611759185791,
5.562494277954102,
-7.440126895904541,
-0.3081272840499878,
0.7089443206787109,
-0.10159284621477127,
-7.391242504119873,
-5.236042499542236,
2.0... |
[H+:36].[H+:38].[H+:41].[H:56][C-:44]1[C-:45]([C+:46]([C-:47]([C+:48]([C-:43]1[C:42]([H:57])([H:58])[C@:8]2([C+:9]([C:11]([N:12]([C:13]([C:14]2([H:15])[H:16])([H:17])[H:18])[C+:19]([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C-:27]([H:37])[N:28]3[C+:29]([C-:30]([C+:31]([N-:32]3)[H:33])[H:34])[H:35])([H:39])[H:4... | [
-1.4223510026931763,
-3.3890609741210938,
-0.17279799282550812,
0.1942169964313507,
-3.2794458866119385,
-0.365352988243103,
0.6786239743232727,
-3.778856039047241,
0.3924280107021332,
0.4512769877910614,
-3.6176950931549072,
-1.3716150522232056,
0.49119800329208374,
-2.0902609825134277,
... | [
-946217.6875
] | [
101.84326171875,
-36.12274932861328,
-238.43344116210938,
-139.07803344726562,
-175.50047302246094,
-46.32162857055664,
25.132158279418945,
-46.3907585144043,
37.758026123046875,
-2.5426814556121826,
-24.02383804321289,
2.389763832092285,
68.54898834228516,
277.1380615234375,
118.6533508... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.34243106842041,
-3.945202112197876,
-1.6427680253982544,
-1.8035900592803955,
-2.5749149322509766,
-2.0081119537353516,
-1.0024460554122925,
-2.6490890979766846,
-2.752746105194092,
-2.5905189514160156,
-1.9268230199813843,
-2.405956983566284,
-1.2635740041732788,
-1.9702789783477783,
... | [
-946787.3125
] | [
5.541088104248047,
9.194320678710938,
1.9304633140563965,
-8.050576210021973,
-2.704688310623169,
-11.078920364379883,
-2.5316200256347656,
1.7936575412750244,
1.9566794633865356,
3.9233648777008057,
-2.696018695831299,
0.6492512226104736,
0.4156172275543213,
-10.96148681640625,
5.533930... |
[H+:25].[H+:36].[H+:38].[H:55][C-:45]1[C+:46]([C-:47]([C+:48]([C-:43]([C+:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C+:19]([C+:24]([H:26])[C-:27]([H:37])[N:28]3[C-:29]([C+:30]([C-:31]([N-:32]3)[H:33])[H:34])[H:35])[C:20]([H:21])([H:22])[H:23])([H:17])[H:18]... | [
-1.7983640432357788,
-5.37194299697876,
-0.4140090048313141,
-0.2683359980583191,
-4.953309059143066,
-0.8099309802055359,
0.40553998947143555,
-5.155953884124756,
-0.020647000521421432,
-0.020512999966740608,
-5.40067720413208,
-1.778143048286438,
-0.3031969964504242,
-3.706181049346924,
... | [
-946216.5
] | [
102.31338500976562,
-105.99253845214844,
-223.8260040283203,
-83.72422790527344,
-120.83346557617188,
-6.627161502838135,
19.238386154174805,
-16.256542205810547,
18.022981643676758,
4.537527561187744,
-23.830032348632812,
11.661955833435059,
11.737804412841797,
194.924072265625,
84.3928... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-3.609724998474121,
-4.3411431312561035,
1.3236989974975586,
-2.090946912765503,
-4.3546061515808105,
1.4130280017852783,
-1.753777027130127,
-4.7674560546875,
2.36612606048584,
-1.668753981590271,
-4.9325737953186035,
0.5845659971237183,
-1.5559409856796265,
-3.0300140380859375,
1.37262... | [
-946794.5
] | [
8.654054641723633,
3.850771188735962,
-0.34826022386550903,
-6.002359390258789,
-10.867460250854492,
-3.2588579654693604,
-0.033287182450294495,
1.1297032833099365,
-3.0646939277648926,
-0.12724927067756653,
1.4055180549621582,
4.407470226287842,
1.2638444900512695,
2.9753613471984863,
6... |
[H+:25].[H+:37].[H:55][C-:45]1[C+:46]([C-:47]([C+:48]([C-:43]([C+:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@:19]([H:38])([C+:24]([H:26])[C-:27]([H:36])[N:28]3[C+:29]([C-:30]([C+:31]([N-:32]3)[H:33])[H:34])[H:35])[C:20]([H:21])([H:22])[H:23])([H:17])[H:18]... | [
-3.0169129371643066,
-4.9312357902526855,
0.025582000613212585,
-3.582866907119751,
-3.5857698917388916,
-0.24215799570083618,
-4.337697982788086,
-3.521090030670166,
-1.0487849712371826,
-4.130678176879883,
-3.2828218936920166,
0.6787179708480835,
-2.776210069656372,
-2.7662999629974365,
... | [
-946226.6875
] | [
-81.52997589111328,
48.62790298461914,
-14.440595626831055,
-146.56243896484375,
-87.55328369140625,
5.4381327629089355,
-21.56930160522461,
-38.83100891113281,
13.615106582641602,
15.058393478393555,
12.356783866882324,
-11.382577896118164,
136.2002716064453,
134.58323669433594,
83.6736... |
[H:53][C:47]1=[C-:48][C:43](=[C:44]([C:45](=[C:46]1[H:54])[H:55])[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N+:12](=[C:19]([H:38])[C:20]([H:21])([H:22])[H:23])[C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])([H:17])[H:18])([H:15])[H:16])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:59])([H:60])[H:61].[H:34][C:30]1=[... | [
3.5380239486694336,
-0.46404001116752625,
-2.7856218814849854,
2.127095937728882,
-0.3254599869251251,
-2.8950889110565186,
1.826153039932251,
0.5553789734840393,
-3.6178500652313232,
1.5625510215759277,
-1.3017250299453735,
-3.189389944076538,
1.4846429824829102,
-0.07543899863958359,
-... | [
-946275.375
] | [
117.80900573730469,
-32.48752212524414,
-12.840686798095703,
-80.64302825927734,
-52.82682418823242,
-101.43672180175781,
14.511813163757324,
-42.04020309448242,
23.513107299804688,
34.83563232421875,
26.100603103637695,
-21.661157608032227,
-69.77772521972656,
50.57465744018555,
172.414... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-8.332921028137207,
0.290226012468338,
-1.5199170112609863,
-7.297526836395264,
0.590707004070282,
-0.5574129819869995,
-5.952980995178223,
0.40076398849487305,
-1.0663800239562988,
-6.013144016265869,
0.6185770034790039,
-2.138267993927002,
-5.000844955444336,
1.4395309686660767,
-0.454... | [
-946795.75
] | [
4.457097053527832,
0.5191868543624878,
0.22945399582386017,
1.8226958513259888,
5.727101802825928,
-5.0375895500183105,
2.396641492843628,
3.081636905670166,
2.9534473419189453,
0.8680115342140198,
0.06661824136972427,
1.4553700685501099,
0.6275910139083862,
-3.9550085067749023,
-7.76074... |
[H+:32].[H+:46].[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N-:11][C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C-:45]3[C:51]([C:49]([C:48]([C:47]3([H:57])[H:58]... | [
-7.716817855834961,
-0.1586800068616867,
-0.7886840105056763,
-6.439255237579346,
-0.1609089970588684,
-0.03349599987268448,
-5.383456230163574,
0.8164479732513428,
-0.5375000238418579,
-6.001397132873535,
1.5235790014266968,
-1.0377930402755737,
-4.716342926025391,
1.1525859832763672,
0... | [
-946220.3125
] | [
-37.19888687133789,
118.5984878540039,
124.80227661132812,
-86.36908721923828,
90.02793884277344,
-32.218482971191406,
-200.53546142578125,
-120.0196304321289,
-76.43376159667969,
-9.732420921325684,
32.587364196777344,
0.12773308157920837,
25.44624137878418,
197.1785125732422,
316.69165... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
5.969913005828857,
1.4966739416122437,
-1.0031689405441284,
6.728393077850342,
0.2857249975204468,
-0.7797690033912659,
6.001766204833984,
-0.8225299715995789,
-0.19169199466705322,
6.754511833190918,
-1.5853110551834106,
0.035245999693870544,
5.2444682121276855,
-0.523032009601593,
1.12... | [
-946796.25
] | [
-0.2576587498188019,
-5.141116619110107,
0.4447137117385864,
-1.1878143548965454,
-4.82508659362793,
-3.668450117111206,
-4.149264812469482,
-2.3766427040100098,
-1.4424279928207397,
-1.7478255033493042,
1.5098050832748413,
-0.527942955493927,
-0.7925399541854858,
-0.31488290429115295,
-... |
[H+:38].[H+:42].[H:24][C-:19]1[C:20](=[C:21]([C:16](=[C:17]([C:18]1=[C:25]([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N+:7]2=[C:6]([C:5]([C@:3]([C-:36]([C:35]2([H:39])[H:40])[H:37])([H:4])/[N+:2](=[C:45](\[H:46])/[C:51]([H:52])([H:53])[C:49]([H:50])([H... | [
7.408474922180176,
-0.42239099740982056,
-1.3429100513458252,
7.066976070404053,
0.1921519935131073,
-0.20250000059604645,
5.640549182891846,
0.46574899554252625,
-0.0892769992351532,
5.395998954772949,
0.9045670032501221,
0.8421199917793274,
4.9549150466918945,
1.0773229598999023,
-1.34... | [
-946266
] | [
71.9011001586914,
-130.7001190185547,
15.122800827026367,
-167.93446350097656,
81.94837951660156,
-35.72585678100586,
-63.63230514526367,
-57.55487823486328,
-56.170814514160156,
9.782236099243164,
44.63489532470703,
9.2098970413208,
-66.44131469726562,
227.92564392089844,
442.9643249511... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.861064910888672,
-5.005856990814209,
0.20427200198173523,
-3.650866985321045,
-3.7053771018981934,
0.2226330041885376,
-4.008572101593018,
-3.4679970741271973,
-0.7850520014762878,
-4.494180202484131,
-3.7659990787506104,
0.9137740135192871,
-2.855329990386963,
-2.621047019958496,
0.7... | [
-946793.125
] | [
-1.0445399284362793,
9.284460067749023,
0.6470242738723755,
-4.710535526275635,
-9.529179573059082,
-7.098354339599609,
-0.5176120400428772,
-0.27410489320755005,
4.59181547164917,
1.960095763206482,
1.059826374053955,
-2.3458173274993896,
-0.02277132123708725,
1.5150452852249146,
6.6108... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-6.182714939117432,
-1.0885779857635498,
-1.2664530277252197,
-4.773727893829346,
-0.7651680111885071,
-1.3045159578323364,
-4.504563808441162,
0.6492530107498169,
-1.1157139539718628,
-5.346035003662109,
1.1824769973754883,
-1.5780550241470337,
-4.411661148071289,
1.101078987121582,
0.3... | [
-946798.375
] | [
2.288825511932373,
3.4699175357818604,
-0.327577143907547,
-2.1292850971221924,
3.65779185295105,
-5.235099792480469,
7.714137077331543,
-0.22700883448123932,
0.515608012676239,
0.6541984677314758,
0.31498846411705017,
0.43224838376045227,
-5.933780670166016,
2.769969940185547,
-5.916536... |
[H+:38].[H:24][C-:19]1[C:20](=[C:21]([C:16](=[C:17]([C:18]1=[C:25]([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C+:36]([C@@:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
-0.9110609889030457,
-1.5842700004577637,
0.2360990047454834,
-2.185786008834839,
-1.7548680305480957,
0.5695419907569885,
-2.944780111312866,
-0.43208399415016174,
0.42518800497055054,
-2.3471570014953613,
0.24501100182533264,
0.6934009790420532,
-3.636806011199951,
-0.3903979957103729,
... | [
-946235.875
] | [
109.92020416259766,
-18.681819915771484,
-70.93792724609375,
-188.56411743164062,
37.144405364990234,
33.14460372924805,
-163.57745361328125,
-181.80923461914062,
-35.14979934692383,
115.01441955566406,
134.17906188964844,
24.2944393157959,
-73.575439453125,
122.6079330444336,
208.188507... |
[H+:25].[H+:38].[H+:57].[H:34][C-:30]1[C-:29]([N:28]([N-:32][C+:31]1[H:33])[C:27]([H:36])([H:37])[C+:24]([H:26])[C-:19]([C:20]([H:21])([H:22])[H:23])[N:12]([C:13]([H:17])([H:18])[C+:14]([H:15])[H:16])[C:11]([H:39])([H:40])[C:9]([H:10])([H:41])[C+:8]([C-:42]([H:58])[C+:43]2[C-:44]([C+:45]([C-:46]([C+:47]([C-:48]2[C:49](... | [
-3.6734979152679443,
-3.9702260494232178,
0.4498690068721771,
-2.0799520015716553,
-3.7767910957336426,
0.5826690196990967,
-1.7924829721450806,
-3.966248035430908,
1.574573040008545,
-1.6055179834365845,
-4.384984970092773,
-0.1681320071220398,
-1.823214054107666,
-2.5730369091033936,
0... | [
-946205.9375
] | [
41.40797424316406,
103.14886474609375,
-43.3831901550293,
-100.31920623779297,
-150.50949096679688,
-10.80402660369873,
11.916543006896973,
-16.482568740844727,
30.546314239501953,
7.89762020111084,
-21.307994842529297,
0.6470538973808289,
-13.911056518554688,
146.7091522216797,
304.2170... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-3.0682430267333984,
-4.966858863830566,
0.12766000628471375,
-3.7696969509124756,
-3.6340980529785156,
-0.08933000266551971,
-4.5381598472595215,
-3.7131590843200684,
-0.8612229824066162,
-4.215633869171143,
-3.286475896835327,
0.8487359881401062,
-2.8633251190185547,
-2.6409358978271484,... | [
-946788.9375
] | [
-0.40688011050224304,
9.24891471862793,
-1.6011536121368408,
-6.006770610809326,
-8.497564315795898,
7.2943644523620605,
1.7778315544128418,
1.1170802116394043,
2.484029531478882,
-0.07442687451839447,
-0.7054354548454285,
-4.536155700683594,
0.6603303551673889,
0.5213735103607178,
-6.77... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
7.544707775115967,
1.2466739416122437,
-0.9873650074005127,
6.633852005004883,
0.27747899293899536,
-0.3975430130958557,
5.465989112854004,
0.05645199865102768,
-1.2517800331115723,
5.774197101593018,
-0.3644770085811615,
-2.229556083679199,
4.4261369705200195,
-0.8810290098190308,
-0.62... | [
-946800.25
] | [
-4.051286220550537,
1.2235230207443237,
2.0048627853393555,
-5.5971832275390625,
-0.09838401526212692,
-1.1250251531600952,
-3.821840763092041,
-1.2705930471420288,
-6.917348384857178,
-0.5058689117431641,
1.1157212257385254,
2.2430801391601562,
5.227487087249756,
0.8849818110466003,
4.3... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-3.6071860790252686,
-1.100687026977539,
2.623975992202759,
-1.993520975112915,
-1.0399279594421387,
2.69423508644104,
-1.7144509553909302,
-0.3627699911594391,
3.55656099319458,
-1.6734950542449951,
-2.073328971862793,
2.735438108444214,
-1.5011969804763794,
-0.5244070291519165,
1.45628... | [
-946167.75
] | [
109.70691680908203,
226.73086547851562,
77.26178741455078,
-70.9645767211914,
2.2919111251831055,
37.539588928222656,
6.123344898223877,
-18.976158142089844,
-32.426002502441406,
10.784387588500977,
1.646505355834961,
10.858781814575195,
-82.01299285888672,
309.539794921875,
372.74914550... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-2.2884650230407715,
-4.042983055114746,
-1.215932011604309,
-2.130265951156616,
-3.261197090148926,
0.0747779980301857,
-3.0923409461975098,
-2.8868210315704346,
0.43769198656082153,
-1.6768380403518677,
-3.8792219161987305,
0.8587110042572021,
-1.267717957496643,
-2.1474831104278564,
-... | [
-946791.3125
] | [
4.566040515899658,
7.666675567626953,
6.296943187713623,
-11.28625774383545,
-7.663357734680176,
2.973172426223755,
4.222950458526611,
-2.338196039199829,
-0.5546594858169556,
-1.7433632612228394,
3.0652146339416504,
-1.275001883506775,
4.286935329437256,
-5.448464870452881,
-10.20283031... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
0.37969499826431274,
3.80218505859375,
-1.4425350427627563,
1.8020199537277222,
3.19018292427063,
-1.0702910423278809,
2.5287039279937744,
3.241421937942505,
-1.9124250411987305,
2.1178019046783447,
3.7513558864593506,
-0.26509401202201843,
1.5061739683151245,
1.6704119443893433,
-0.7930... | [
-946228.75
] | [
220.10133361816406,
163.51437377929688,
3.70817494392395,
-72.07784271240234,
-43.330570220947266,
-49.289730072021484,
-16.353361129760742,
-6.913795471191406,
14.623437881469727,
29.09653091430664,
6.90166711807251,
50.64293670654297,
-3.064005136489868,
110.93974304199219,
87.03764343... |
[H:23][c:20]1[c:21]([c:16]([c:17]([c:18]([c:19]1[H:24])[C:25]([F:26])([F:27])[F:28])[H:29])/[C:15](=[C:14](\[H:31])/[C:12](=[O:13])[N:11]([H:32])[C:10]([H:33])([H:34])[C:8](=[O:9])[N:7]2[C:35]([C:36]([C:3]([C:5]([C:6]2([H:41])[H:42])([H:43])[H:44])([H:4])[N:2]([C:45]3([C:51]([C:49]([C:48]([C:47]3([H:57])[H:58])([H:55])... | [
5.492794990539551,
-0.5303789973258972,
2.0538170337677,
6.173742771148682,
0.2469950020313263,
1.039368987083435,
5.319239139556885,
0.952256977558136,
0.10486199706792831,
5.987880229949951,
1.5931090116500854,
-0.4870170056819916,
4.530272006988525,
0.06902199983596802,
-0.88519001007... | [
-946800.4375
] | [
-1.3110734224319458,
4.599101543426514,
-1.6785048246383667,
0.3995813727378845,
5.772913455963135,
-0.29786044359207153,
-6.0278000831604,
-1.1500649452209473,
1.7186744213104248,
-1.5397447347640991,
-0.3365632891654968,
-0.09044256806373596,
5.123773574829102,
6.580718517303467,
-0.95... |
[H:55][c:45]1[c:46]([c:47]([c:48]([c:43]([c:44]1[H:56])[C:42]([H:57])([H:58])[C:8]2([C:14]([C:13]([N:12]([C:11]([C:9]2([H:10])[H:41])([H:39])[H:40])[C@@:19]([H:38])([C:20]([H:21])([H:22])[H:23])[C:24]([H:25])([H:26])[C:27]([H:36])([H:37])[N:28]3[C:29](=[C:30]([C:31](=[N:32]3)[H:33])[H:34])[H:35])([H:17])[H:18])([H:15])... | [
-1.8092830181121826,
-4.871984004974365,
0.6167590022087097,
-2.5963120460510254,
-3.6984028816223145,
0.17537200450897217,
-2.9772379398345947,
-3.7087559700012207,
-0.8667299747467041,
-3.5225160121917725,
-3.6244308948516846,
0.8574039936065674,
-2.0101430416107178,
-2.6341500282287598,... | [
-946201.9375
] | [
-44.31632614135742,
16.89117431640625,
-147.578369140625,
-178.6714630126953,
-177.3433074951172,
-8.487895965576172,
-15.264531135559082,
-47.64707946777344,
5.276291847229004,
27.1871280670166,
1.6025102138519287,
-16.919336318969727,
-3.4404983520507812,
203.32272338867188,
341.201477... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.