smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H+:53].[H:29][c:23]1[c:24]([c:25]([c:26]2[c:21]([c:22]1[H:30])[N:20]=[C:19]([N:18]2[C-:17]([H:54])[C:15]([H:16])([H:55])[O:14][c:4]3[c:5]([c:6]([c:7]([c:2]([c:3]3[H:56])[C:1]([H:57])([H:58])[H:59])[H:8])[C:9]([H:10])([H:11])[H:12])[H:13])[C@@:31]4([C:32]([C:33](=[O:34])[N:35]([C:47]4([H:48])[H:49])[c:36]5[c:37]([c:38]... | [
8.01030445098877,
2.9700961112976074,
0.0749870017170906,
7.126646995544434,
1.8326599597930908,
0.007718000095337629,
5.831563949584961,
2.132615089416504,
0.4044260084629059,
4.814472198486328,
0.9557350277900696,
0.4265120029449463,
5.188992977142334,
-0.4503439962863922,
-0.105067998... | [
-1141277.375
] | [
-17.74198341369629,
46.90497970581055,
-110.02471160888672,
-99.85574340820312,
-45.8856201171875,
54.279170989990234,
-118.45679473876953,
-55.711402893066406,
44.051658630371094,
24.30338478088379,
34.93566131591797,
-14.469538688659668,
-218.084716796875,
132.49325561523438,
105.75097... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.036188125610352,
3.7103281021118164,
-0.16863299906253815,
-8.878681182861328,
2.676409959793091,
-0.07952000200748444,
-8.33360481262207,
1.5319499969482422,
0.2653389871120453,
-7.708704948425293,
0.683459997177124,
-0.8790649771690369,
-7.300670146942139,
-0.8422620296478271,
-0.55... | [
-869152.3125
] | [
19.457752227783203,
68.47142791748047,
-17.240299224853516,
-62.29702377319336,
-9.54796028137207,
14.698601722717285,
-66.24437713623047,
-172.69224548339844,
48.637752532958984,
-21.9516658782959,
-10.245454788208008,
-39.34764862060547,
24.717082977294922,
123.22107696533203,
101.5970... |
[H+:36].[H+:37].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]([C:59]([H:63])([H:64])[C-:60]([H:61])[H:62])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])/[N:40]=[C:38](\[C:16]2=[C:15]([C@@:14]([C:34](=[C:18]([O:17]2)[O:19][C:20]([H:32])([H:33])[C-:21]([H:30])[H:31])[H:35])([H:6... | [
-5.51812219619751,
-0.3486259877681732,
1.739663004875183,
-6.001902103424072,
0.3065919876098633,
2.282259941101074,
-6.072587966918945,
-1.0280230045318604,
1.2377979755401611,
-4.7643327713012695,
-0.8545269966125488,
2.2552950382232666,
-4.903573989868164,
0.2732760012149811,
0.36024... | [
-869071.3125
] | [
83.7563247680664,
-40.80332565307617,
-117.84780883789062,
-56.74345016479492,
77.96729278564453,
56.81699752807617,
-64.42118835449219,
-64.17265319824219,
-10.578411102294922,
24.440401077270508,
-14.646084785461426,
23.820838928222656,
-129.82705688476562,
246.58131408691406,
269.6351... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.660569190979004,
3.147710084915161,
2.6938419342041016,
7.720523834228516,
2.900078058242798,
1.6057640314102173,
7.24952507019043,
2.2952818870544434,
0.4632120132446289,
6.895921230316162,
0.677727997303009,
0.7304239869117737,
6.483633995056152,
-0.17013999819755554,
-0.685747981071... | [
-869043.3125
] | [
-57.169795989990234,
-118.45845794677734,
-128.7356719970703,
-35.79130172729492,
37.66135787963867,
63.74190139770508,
-161.56629943847656,
-91.08899688720703,
103.94705963134766,
-73.98014831542969,
73.66270446777344,
-77.02607727050781,
-472.751708984375,
433.46136474609375,
449.75155... |
[H+:16].[H+:39].[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:53])[H:54])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:... | [
-9.405916213989258,
-1.0105329751968384,
-1.5207099914550781,
-7.952682971954346,
-1.1051520109176636,
-1.2372510433197021,
-7.710892200469971,
-1.9735850095748901,
-0.2625170052051544,
-6.347641944885254,
-2.054387092590332,
0.16482900083065033,
-6.097167015075684,
-0.9835910201072693,
... | [
-869087.875
] | [
-20.20346450805664,
-52.140113830566406,
24.393720626831055,
-75.1603012084961,
35.87289810180664,
-40.74064636230469,
-137.25848388671875,
-142.40199279785156,
42.59807205200195,
22.29730224609375,
-123.7896499633789,
-49.011009216308594,
5.8697004318237305,
123.59443664550781,
328.4147... |
[H+:57].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:39])[C:40]([H:55])([H:56])[C+:41]([H:54])[C:42]([H:52])([H:53])[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:1... | [
-7.025078773498535,
-0.6060879826545715,
-1.9331849813461304,
-5.668828010559082,
0.028717000037431717,
-1.9451359510421753,
-5.722455978393555,
1.5302859544754028,
-2.0654489994049072,
-6.431509017944336,
2.104206085205078,
-0.8258820176124573,
-6.313921928405762,
1.1216859817504883,
0.... | [
-869057.4375
] | [
-9.593877792358398,
-5.827523231506348,
1.5209245681762695,
-53.44547653198242,
-5.524934768676758,
4.005346298217773,
-256.5218811035156,
-99.14038848876953,
32.629310607910156,
-23.394311904907227,
-39.96635437011719,
-17.44310760498047,
-98.65625,
-16.27031135559082,
196.9557037353515... |
[H+:27].[H+:49].[H:45][c:38]1[c:39]([c:40]([c:41]([c:36]([c:37]1[H:46])[N:35]2[C-:47]([C@:31]([C:32]([C:33]2=[O:34])([H:50])[H:51])([H:52])[C:19]3=[N:20][C:21]4=[C:26]([N:18]3[C:17]([H:53])([H:54])[C:15]([H:16])([H:55])[O:14][c:4]5[c:5]([c:6]([c:7]([c:2]([c:3]5[H:56])[C:1]([H:57])([H:58])[H:59])[H:8])[C:9]([H:10])([H:1... | [
-7.998476028442383,
-2.721769094467163,
0.690608024597168,
-6.851590156555176,
-1.7233220338821411,
0.22944800555706024,
-5.63704776763916,
-2.04253888130188,
-0.3262670040130615,
-4.754158020019531,
-1.2451369762420654,
-0.6624929904937744,
-5.017425060272217,
-0.03453399986028671,
-0.5... | [
-1141269
] | [
-41.80964279174805,
71.88550567626953,
-120.67938232421875,
-99.89410400390625,
-25.231502532958984,
59.03738021850586,
-197.76602172851562,
-184.46034240722656,
92.63800048828125,
119.66819763183594,
6.3091630935668945,
-52.67824935913086,
-129.69076538085938,
275.9471130371094,
89.5801... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.2225860357284546,
1.951941967010498,
-1.0801290273666382,
2.7274439334869385,
1.8888590335845947,
-1.1510779857635498,
3.3206028938293457,
3.212989091873169,
-0.786620020866394,
4.737633228302002,
2.940502882003784,
-0.7566829919815063,
5.074318885803223,
1.7885279655456543,
0.19891899... | [
-869017.75
] | [
-8.58189582824707,
-26.651609420776367,
-24.848770141601562,
-62.54317092895508,
16.625852584838867,
14.171469688415527,
-65.90514373779297,
-136.48390197753906,
147.43270874023438,
-8.121418952941895,
55.50370788574219,
194.18408203125,
-56.81698989868164,
210.0118865966797,
253.0477905... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-2.284837007522583,
-3.182199001312256,
1.3589810132980347,
-1.521826982498169,
-3.9363980293273926,
1.1393870115280151,
-1.7079780101776123,
-1.889057993888855,
1.398216962814331,
-1.227916955947876,
-1.4402910470962524,
0.18059100210666656,
0.1366109997034073,
-1.2179570198059082,
0.06... | [
-869695.0625
] | [
-1.9785696268081665,
-7.3056111335754395,
0.03510741889476776,
-0.9395592212677002,
0.8979890942573547,
0.5320624709129333,
3.6853137016296387,
10.230128288269043,
-7.68181848526001,
-4.045433044433594,
-2.040377140045166,
2.8935930728912354,
-2.120530128479004,
1.1993073225021362,
-1.73... |
[H+:49].[H:29][c:23]1[c:24]([c:25]([c:26]2[c:21]([c:22]1[H:30])[N:20]=[C:19]([N+:18]2=[C:17]([H:53])[H:54])[C@:31]3([C-:47]([N:35]([C:33](=[O:34])[C:32]3([H:50])[H:51])[c:36]4[c:37]([c:38]([c:39]([c:40]([c:41]4[Cl:42])[H:43])[H:44])[H:45])[H:46])[H:48])[H:52])[H:27])[H:28].[H:8][c:7]1[c:6]([c:5]([c:4]([c:3]([c:2]1[C:1]... | [
-5.12841796875,
1.7400829792022705,
-1.2132200002670288,
-3.5582408905029297,
1.6190910339355469,
-1.0166759490966797,
-2.7390079498291016,
0.9302110075950623,
-1.8407429456710815,
-1.4903340339660645,
0.6927580237388611,
-1.553820013999939,
-0.9763479828834534,
1.232985019683838,
-0.600... | [
-1141143.125
] | [
6.85254430770874,
14.984200477600098,
-72.19538879394531,
-107.05052185058594,
19.969276428222656,
44.210670471191406,
-92.17842102050781,
56.26120376586914,
41.266395568847656,
-46.68983840942383,
-48.14738845825195,
-94.78292846679688,
55.699241638183594,
199.46145629882812,
324.928497... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.92007827758789,
0.3419809937477112,
-1.7632050514221191,
-9.3308744430542,
0.21804200112819672,
-0.4961619973182678,
-8.0707368850708,
0.842523992061615,
-0.40943101048469543,
-7.575287818908691,
0.7285540103912354,
1.031574010848999,
-6.174027919769287,
1.3000370264053345,
1.17413294... | [
-869673.625
] | [
-0.129926860332489,
0.5402553081512451,
-2.6152238845825195,
2.731667995452881,
-0.31067562103271484,
7.339864730834961,
1.857114315032959,
-0.6526166200637817,
0.9551587104797363,
-3.5819966793060303,
3.373554229736328,
-5.267608165740967,
-9.699461936950684,
-3.7229421138763428,
3.1230... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.907418251037598,
-3.227617025375366,
-0.34170499444007874,
-7.537539005279541,
-2.9071359634399414,
-0.3729510009288788,
-7.216672897338867,
-1.649198055267334,
0.16781100630760193,
-7.650053977966309,
-0.46804699301719666,
-0.7181959748268127,
-7.102344989776611,
0.8346549868583679,
... | [
-869670.1875
] | [
-1.0664551258087158,
0.189420685172081,
-0.4826469421386719,
3.3269312381744385,
-0.8065148591995239,
-1.740160346031189,
1.6183030605316162,
3.078543186187744,
-1.7062411308288574,
-1.5212126970291138,
-4.793732643127441,
4.656343460083008,
-7.3788981437683105,
-5.5134382247924805,
-6.3... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
0.9983469843864441,
4.582282066345215,
0.5985950231552124,
1.943632960319519,
3.864940881729126,
-0.14827600121498108,
2.7286810874938965,
3.002635955810547,
0.6453649997711182,
3.671847105026245,
2.23581600189209,
-0.27348798513412476,
4.610167026519775,
1.3546810150146484,
0.5332660079... | [
-869671.875
] | [
-0.6626996397972107,
0.4998033940792084,
1.4526947736740112,
4.4483489990234375,
-3.779357433319092,
-5.904621601104736,
3.649217128753662,
-1.7581042051315308,
2.2936363220214844,
-6.926051139831543,
4.7801289558410645,
9.692007064819336,
0.22302329540252686,
7.207813739776611,
-9.10184... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.73978042602539,
-1.1269149780273438,
-0.15314200520515442,
-8.637568473815918,
-0.38376298546791077,
0.2968299984931946,
-8.821195602416992,
1.0085790157318115,
0.1622229963541031,
-7.546070098876953,
1.743209958076477,
0.5751579999923706,
-6.467559814453125,
1.612192988395691,
-0.492... | [
-869673.875
] | [
-2.3737313747406006,
-0.7791022062301636,
-0.7927154302597046,
5.533371925354004,
2.984326124191284,
1.315836787223816,
-2.0635907649993896,
4.234616756439209,
2.043640375137329,
-4.136850357055664,
-4.078889846801758,
-6.124731063842773,
-6.895972728729248,
1.953189492225647,
6.29697895... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
3.146754026412964,
1.7744300365447998,
-2.7521779537200928,
3.0661230087280273,
1.9689960479736328,
-1.360962986946106,
3.680043935775757,
3.150296926498413,
-0.8968920111656189,
5.184978008270264,
2.998840093612671,
-0.6074240207672119,
5.342138767242432,
2.1964991092681885,
0.674543023... | [
-869669.9375
] | [
-0.2315220683813095,
-0.31722965836524963,
-1.2550077438354492,
-1.56740403175354,
-2.5836799144744873,
4.180666446685791,
3.1009066104888916,
6.696770191192627,
1.7832708358764648,
-9.133091926574707,
-2.947798013687134,
1.4547699689865112,
6.293622970581055,
5.027109146118164,
-7.22061... |
[H+:11].[H+:16].[H+:37].[H+:55].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]\1/[C-:23]([C:22](=[C:21]([C:26](=[C:25]1[H:28])[H:27])[O:20][C@:13]2([C-:10]([C:8](/[N+:7](=[C:5](\[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])/[O-:6])/[C-:15]([C:14]2([H:18])[H:19])[H:17])([H:9])[H:62])[H:12])[H:61])[... | [
-7.5774359703063965,
-3.7509679794311523,
-1.0564080476760864,
-8.140140533447266,
-2.5358591079711914,
-1.3216869831085205,
-7.801568031311035,
-1.4454150199890137,
-0.4016770124435425,
-6.5214948654174805,
-0.9478030204772949,
-0.6271740198135376,
-6.351676940917969,
0.10133100301027298,... | [
-869038.3125
] | [
-214.5817108154297,
-52.30177688598633,
26.661516189575195,
-17.017908096313477,
48.85806655883789,
-12.20520305633545,
-145.8322296142578,
-141.7517852783203,
58.388126373291016,
-25.836166381835938,
6.483996868133545,
-140.27346801757812,
-100.16399383544922,
228.78515625,
279.43014526... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.192658424377441,
-3.6799490451812744,
0.6301000118255615,
-8.137038230895996,
-3.347564935684204,
-0.239096000790596,
-8.052606582641602,
-1.9812049865722656,
-0.5608109831809998,
-7.555206775665283,
-1.1046379804611206,
0.6029989719390869,
-7.208878040313721,
0.2852550148963928,
0.10... | [
-869671.5
] | [
-0.24023430049419403,
-0.019504385069012642,
1.0021350383758545,
2.985340118408203,
-1.2582391500473022,
-1.4236373901367188,
3.403891086578369,
2.4122421741485596,
-0.0027511047665029764,
-5.025369644165039,
-2.4518001079559326,
-2.6854968070983887,
-4.404592514038086,
-7.925370693206787,... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.937742233276367,
-3.4922759532928467,
0.961342990398407,
-9.530061721801758,
-2.49338698387146,
0.17045199871063232,
-9.036234855651855,
-1.1947400569915771,
0.39696401357650757,
-7.652900218963623,
-0.9524829983711243,
-0.2209700047969818,
-7.258089065551758,
0.5068759918212891,
-0.0... | [
-869672.5
] | [
0.559783399105072,
-0.44776010513305664,
-0.1684897541999817,
-0.6446751356124878,
-1.1331990957260132,
-3.637253522872925,
1.9419301748275757,
6.929622650146484,
-0.6622099280357361,
-10.75475025177002,
-0.1802329421043396,
5.821727752685547,
1.2286990880966187,
-8.394068717956543,
-5.2... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-4.0281081199646,
-3.798614978790283,
1.7072949409484863,
-3.9590530395507812,
-4.870410919189453,
1.8803759813308716,
-3.666995048522949,
-3.2915849685668945,
2.5974669456481934,
-5.076194763183594,
-3.5458030700683594,
1.5628180503845215,
-3.2034919261932373,
-3.417891025543213,
0.4734... | [
-869659.125
] | [
3.711245059967041,
2.0181097984313965,
-4.750135898590088,
-0.09675943851470947,
-2.6551921367645264,
0.9906100034713745,
0.17342989146709442,
1.400848388671875,
3.4670631885528564,
-4.1253838539123535,
0.6480879783630371,
0.33917802572250366,
-1.6074705123901367,
-1.9960463047027588,
-0... |
[H:29][c:23]1[c:24]([c:25]([c:26]2[c:21]([c:22]1[H:30])[N:20]=[C:19]([N:18]2[C:17]([H:53])([H:54])[C:15]([H:16])([H:55])[O:14][c:4]3[c:5]([c:6]([c:7]([c:2]([c:3]3[H:56])[C:1]([H:57])([H:58])[H:59])[H:8])[C:9]([H:10])([H:11])[H:12])[H:13])[C@@:31]4([C:32]([C:33](=[O:34])[N:35]([C:47]4([H:48])[H:49])[c:36]5[c:37]([c:38](... | [
-1.9529739618301392,
-1.6666489839553833,
-2.776371955871582,
-0.9077789783477783,
-2.008268117904663,
-1.7484580278396606,
-1.3560709953308105,
-1.818593978881836,
-0.4586080014705658,
-0.5965700149536133,
-2.189939022064209,
0.5948529839515686,
0.6880170106887817,
-2.7241790294647217,
... | [
-1141116.25
] | [
19.334430694580078,
-4.382562160491943,
-33.791099548339844,
-361.0120849609375,
131.55807495117188,
19.945528030395508,
-118.35381317138672,
15.90007209777832,
117.50691986083984,
5.016728401184082,
1.8207179307937622,
10.797104835510254,
-116.96578216552734,
18.802946090698242,
471.856... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.580022811889648,
-1.3318140506744385,
0.582190990447998,
-6.521850109100342,
-1.8309890031814575,
0.7983559966087341,
-4.859511852264404,
-1.6082910299301147,
1.3474359512329102,
-5.750862121582031,
-0.259799987077713,
0.6442109942436218,
-5.084351062774658,
-1.73670494556427,
-0.8082... | [
-869655.4375
] | [
2.4160499572753906,
-0.9798712134361267,
-4.635763168334961,
-2.81992506980896,
-0.8957787156105042,
0.8687005043029785,
0.6769223809242249,
-0.5850176811218262,
3.5429000854492188,
-0.5690719485282898,
3.098226547241211,
1.3844140768051147,
-1.6269488334655762,
-0.9398782253265381,
-1.9... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.964325904846191,
-1.4452279806137085,
-0.48213401436805725,
-7.023787021636963,
-1.5172909498214722,
-0.24696999788284302,
-5.827670097351074,
-1.7199779748916626,
-1.5260720252990723,
-5.435190200805664,
-2.167494058609009,
0.13239599764347076,
-5.465450763702393,
-0.01713000051677227,... | [
-869661.875
] | [
2.5833632946014404,
5.16673469543457,
1.3605303764343262,
-2.7683703899383545,
-0.7161908745765686,
0.7283360362052917,
0.2223888784646988,
-1.4683239459991455,
-3.223465919494629,
0.9980593323707581,
-3.3893396854400635,
1.635351538658142,
-1.6364721059799194,
-1.243163824081421,
-2.704... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.08712100982666,
-1.5360130071640015,
1.9932880401611328,
-4.196481227874756,
-2.158247947692871,
1.9770560264587402,
-4.840231895446777,
-0.5972890257835388,
2.4825448989868164,
-5.846604824066162,
-2.0352249145507812,
2.5910089015960693,
-5.613954067230225,
-1.2985639572143555,
0.576... | [
-869658
] | [
-1.0872567892074585,
1.1656893491744995,
-5.04489278793335,
2.55950927734375,
-2.314183235168457,
1.820777177810669,
1.2401411533355713,
2.2412965297698975,
2.5200629234313965,
-1.87754487991333,
-1.1016005277633667,
2.0968422889709473,
-2.651986837387085,
-0.2574666440486908,
-1.1180548... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-4.7477498054504395,
-3.1657979488372803,
0.4927319884300232,
-5.381938934326172,
-3.380531072616577,
-0.7481309771537781,
-5.7930378913879395,
-2.2145910263061523,
-1.4079519510269165,
-7.032958984375,
-1.5374319553375244,
-0.784974992275238,
-6.731183052062988,
-0.6010299921035767,
0.3... | [
-869667.375
] | [
-0.23331503570079803,
-0.5501296520233154,
2.9506404399871826,
-1.6929658651351929,
-2.995272397994995,
-1.6290619373321533,
-3.809885263442993,
1.8490198850631714,
-3.8708767890930176,
5.553133487701416,
-4.482511520385742,
2.5719876289367676,
-7.524193286895752,
-4.53052282333374,
-5.6... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.9639692306518555,
-2.608630895614624,
1.2599949836730957,
-8.805251121520996,
-1.4909850358963013,
1.0823349952697754,
-8.15703010559082,
-0.34260499477386475,
0.6058719754219055,
-7.726795196533203,
-0.4337629973888397,
-0.8743360042572021,
-6.338366985321045,
-1.0169899463653564,
-1... | [
-869669.125
] | [
0.7400720715522766,
-2.7903804779052734,
-0.8589909672737122,
-3.887402296066284,
0.7579056620597839,
0.03975702077150345,
-1.478588342666626,
4.264702320098877,
-2.648205280303955,
-0.21411065757274628,
-4.770176410675049,
5.103861331939697,
-9.317095756530762,
2.8182270526885986,
-4.50... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.177106857299805,
-3.2541708946228027,
0.10745000094175339,
-8.853571891784668,
-2.8444719314575195,
-0.1105630025267601,
-8.7185640335083,
-1.4417170286178589,
-0.17708900570869446,
-7.250054836273193,
-1.1117249727249146,
-0.4152219891548157,
-7.046724796295166,
0.3877379894256592,
... | [
-869670.25
] | [
-1.8060054779052734,
0.32358211278915405,
0.26727813482284546,
8.278017044067383,
0.656379222869873,
-1.1278141736984253,
0.8181121349334717,
4.883904933929443,
-0.6795418858528137,
-12.834137916564941,
-0.5878838300704956,
1.9922398328781128,
3.0900824069976807,
-7.613307952880859,
-1.4... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-2.3982810974121094,
-3.016165018081665,
-1.5899850130081177,
-2.1130080223083496,
-3.801017999649048,
-2.4226651191711426,
-1.0113650560379028,
-2.4433939456939697,
-1.3585230112075806,
-0.9339510202407837,
-1.6300950050354004,
-0.3823170065879822,
0.37497198581695557,
-1.4970799684524536... | [
-869152.1875
] | [
-8.065811157226562,
-13.87606143951416,
-49.54553985595703,
-26.468631744384766,
36.514678955078125,
37.7022819519043,
-137.24160766601562,
-118.78306579589844,
-79.7059326171875,
-28.65723419189453,
45.84864044189453,
23.04535484313965,
-79.64075469970703,
242.421875,
248.46034240722656... |
[H+:56].[H:55][C:48]1=[C:49]([C:50](=[C:51]([C:46](=[C-:47]1)[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27])... | [
5.370841979980469,
0.07322599738836288,
-0.07748900353908539,
5.042198181152344,
0.4605790078639984,
0.7470560073852539,
6.521524906158447,
0.4704900085926056,
-0.24743199348449707,
4.843457221984863,
0.4658859968185425,
-1.0363399982452393,
5.250424861907959,
-1.6292250156402588,
-0.325... | [
-869055.25
] | [
99.56724548339844,
-60.796363830566406,
-207.7161865234375,
-51.375511169433594,
38.87687683105469,
108.68370819091797,
-60.23670959472656,
-29.807960510253906,
11.655043601989746,
13.419677734375,
-1.3832708597183228,
42.01509475708008,
-31.15018081665039,
139.47702026367188,
233.806411... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
0.40026798844337463,
2.156752109527588,
0.1124809980392456,
1.7963550090789795,
2.1188230514526367,
-0.019012000411748886,
2.451011896133423,
3.031466007232666,
0.8358960151672363,
3.9637460708618164,
2.9002609252929688,
0.6644350290298462,
4.39243221282959,
1.5070439577102661,
1.1057889... | [
-869674.5
] | [
-2.9133381843566895,
0.868355393409729,
0.8199015855789185,
8.573249816894531,
-0.4002193510532379,
-1.496254801750183,
1.8396447896957397,
5.44499397277832,
2.7029261589050293,
-9.140786170959473,
-4.460468292236328,
1.8204345703125,
3.116668462753296,
10.30262279510498,
-3.023791551589... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
1.4898940324783325,
3.637234926223755,
1.0462809801101685,
1.888936996459961,
3.0735890865325928,
1.88572096824646,
1.2657649517059326,
4.643560886383057,
1.3934329748153687,
0.5599730014801025,
3.171684980392456,
0.7290470004081726,
2.4927589893341064,
3.696134090423584,
-0.108654998242... | [
-869660.5625
] | [
4.21257209777832,
-0.15510183572769165,
-3.952078342437744,
0.29777032136917114,
-1.7573251724243164,
3.555727005004883,
-1.0354055166244507,
2.609862804412842,
1.2795827388763428,
-3.642568349838257,
-1.3112903833389282,
-0.12298980355262756,
0.36874645948410034,
1.8302981853485107,
-1.... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-0.18717899918556213,
-3.310183048248291,
-0.603875994682312,
-0.7977340221405029,
-4.1879119873046875,
-0.8044549822807312,
-0.8465099930763245,
-2.504395008087158,
-0.2904750108718872,
0.2977289855480194,
-3.0187160968780518,
-1.5319349765777588,
0.8421580195426941,
-3.6295950412750244,
... | [
-869661.875
] | [
4.420327186584473,
-0.9536242485046387,
3.6908929347991943,
-2.117055892944336,
-2.0608572959899902,
-0.8351417183876038,
-2.7776482105255127,
2.5612192153930664,
0.13846120238304138,
0.46166858077049255,
1.1776187419891357,
-3.770023822784424,
-0.23391269147396088,
-1.5911157131195068,
... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.85219669342041,
-0.6586629748344421,
-0.5561460256576538,
-9.650167465209961,
-0.643097996711731,
0.16524499654769897,
-8.77782917022705,
-1.6939270496368408,
-0.19156800210475922,
-7.422954082489014,
-1.4231430292129517,
0.456373006105423,
-6.496048927307129,
-0.6693739891052246,
-0... | [
-869670.125
] | [
-1.7441565990447998,
-0.9875671863555908,
-1.6374825239181519,
6.20734167098999,
3.29705810546875,
3.332303047180176,
2.461134910583496,
-5.126088619232178,
-1.0212812423706055,
-10.177518844604492,
0.7357047200202942,
-9.748330116271973,
-1.5730745792388916,
-1.8407962322235107,
7.08815... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.761539459228516,
3.527998924255371,
-0.7284950017929077,
7.879119873046875,
2.676877021789551,
-1.4193689823150635,
7.77893590927124,
1.3801159858703613,
-0.8845189809799194,
7.01666784286499,
1.3233799934387207,
0.45201098918914795,
6.676143169403076,
-0.11415199935436249,
0.800951004... | [
-869673
] | [
0.021527394652366638,
0.5987648963928223,
0.8020229339599609,
-2.5355722904205322,
-0.0028649435844272375,
-2.437411308288574,
-3.4725606441497803,
-2.0894806385040283,
0.7274573445320129,
5.549686431884766,
0.6263139247894287,
-2.5439751148223877,
4.140354633331299,
9.179923057556152,
-... |
[H+:46].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])/[N+:36](=[C:38](\[H:66])/[C:39]([H:40])([H:41])[C:42](=[C:43]([H:44])[H:45])[C:47]([H:48])([H:49])[H:50])/[H:37])[H:67])[O:3][C:1]([H:2])([H:68])[H:69])[O:10][C:11]2([C:23]([C:21]([N:14]([C:13]([C:12]2([H:29])[H:30])([H:27])[H:28])[C:15](=[O:16])[C:17]([... | [
-1.936555027961731,
-1.7772589921951294,
-0.11420200020074844,
-2.6732609272003174,
-2.4354119300842285,
-0.4536600112915039,
-2.388446092605591,
-0.40869900584220886,
-0.036935001611709595,
-1.6705360412597656,
0.5648180246353149,
0.08256900310516357,
-0.32968899607658386,
0.2862089872360... | [
-869047.4375
] | [
-16.770137786865234,
48.3516960144043,
65.94127655029297,
-54.435306549072266,
-15.354652404785156,
18.07081413269043,
-174.9573516845703,
-181.46424865722656,
-16.13251495361328,
64.28805541992188,
118.28125,
-18.73933219909668,
20.22512435913086,
137.00994873046875,
36.9680061340332,
... |
[H+:46].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])/[N+:36](=[C:38](\[H:66])/[C:59]([H:60])([H:61])[C:54]([C:55]([H:56])([H:57])[H:58])([C:62]([H:63])([H:64])[H:65])[C:51]([H:52])([H:53])[C:42]([C-:39]([H:40])[H:41])([C-:43]([H:44])[H:45])[C:47]([H:48])([H:49])[H:50])/[H:37])[H:67])[O:3][C:1]([H:2])([H:68... | [
-2.1964728832244873,
-3.72713303565979,
-1.9627389907836914,
-1.586635947227478,
-3.121673107147217,
-2.8014140129089355,
-2.499701976776123,
-2.8680639266967773,
-0.968878984451294,
-1.6470609903335571,
-2.4217140674591064,
-0.18879500031471252,
-0.31826600432395935,
-2.5991408824920654,
... | [
-869119.9375
] | [
49.770408630371094,
42.517208099365234,
-71.8418960571289,
-23.81308364868164,
-38.08277893066406,
35.354522705078125,
-144.73927307128906,
-41.36186599731445,
-46.20241928100586,
61.010459899902344,
33.41599655151367,
23.152889251708984,
-97.19136810302734,
244.2626190185547,
392.789337... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.103589057922363,
-0.3048759996891022,
1.3328510522842407,
-5.217835903167725,
0.27259600162506104,
0.42108601331710815,
-5.990452766418457,
-0.17168700695037842,
1.949023962020874,
-4.245072841644287,
0.08255700021982193,
1.875859022140503,
-4.911602020263672,
-1.7845239639282227,
1.0... | [
-869659.125
] | [
-1.0926748514175415,
-4.046308517456055,
-1.88963782787323,
-1.0589512586593628,
2.080932140350342,
0.11432619392871857,
-2.4671409130096436,
0.1616274118423462,
2.6733458042144775,
2.3094351291656494,
2.933568239212036,
1.803572177886963,
-1.490596055984497,
-1.245866298675537,
1.851786... |
[H+:39].[H+:52].[H:28][C-:25]1[C+:26]([C+:21]([C+:22]([C-:23]([C+:24]1[C-:29]([N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C+:38]([H:57])[C-:40]([H:55])[H:56])[O-:30])[H:59])[H:60])[O:20][C@:13]([H:61])([C:14]([H:18])([H:19])[C+:15]([H:16])[H:17])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N-:7][C-:5]([C:4... | [
-8.502936363220215,
-2.1690449714660645,
-0.5354290008544922,
-8.17788028717041,
-2.4606809616088867,
0.7367550134658813,
-7.573963165283203,
-1.310397982597351,
1.4337860345840454,
-6.196001052856445,
-1.2236119508743286,
1.0808429718017578,
-6.046559810638428,
-0.33256199955940247,
-0.... | [
-869157
] | [
-65.14046478271484,
32.500247955322266,
69.25967407226562,
7.3590474128723145,
6.632083415985107,
58.06301498413086,
-69.466552734375,
-169.3633575439453,
77.54914093017578,
5.747137546539307,
17.13334083557129,
17.307247161865234,
-361.486328125,
39.939388275146484,
201.1869659423828,
... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.999648094177246,
-2.3843190670013428,
-1.2631679773330688,
-6.828001976013184,
-1.0021990537643433,
-1.0899759531021118,
-7.763444900512695,
-0.4392459988594055,
-0.1969279944896698,
-7.472465991973877,
1.0496020317077637,
-0.009758999571204185,
-6.246601104736328,
1.2620279788970947,
... | [
-869675.3125
] | [
-0.9197856187820435,
-2.9466075897216797,
0.10132603347301483,
2.2264702320098877,
6.998892307281494,
0.568086564540863,
-5.731186866760254,
2.529829502105713,
1.3191334009170532,
2.014786958694458,
-9.002918243408203,
1.7854349613189697,
-9.112516403198242,
3.9554898738861084,
-5.089553... |
[H+:16].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10](... | [
-1.9337929487228394,
-2.751236915588379,
0.2218260020017624,
-3.1627490520477295,
-2.4891350269317627,
-0.21875500679016113,
-4.0816330909729,
-3.1960361003875732,
0.4561089873313904,
-5.608104228973389,
-2.959386110305786,
0.030154999345541,
-5.973394870758057,
-1.7058570384979248,
0.40... | [
-869028.4375
] | [
71.11406707763672,
-26.85740089416504,
-48.83271026611328,
-79.36451721191406,
45.93476486206055,
-17.5190372467041,
-90.2392807006836,
-127.58094787597656,
29.593488693237305,
75.81565856933594,
-50.24661636352539,
23.338098526000977,
-81.25987243652344,
77.22545623779297,
306.190582275... |
[H+:16].[H+:57].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38](=[C:40]([H:55])[H:56])[H:39])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C-:8]([H:9])[H:62])[C:14]([H:18])([H:19])/[C:15](=[N:7]/[C:5](=[O:6])[C:4]([H:63])([H:6... | [
-8.28183364868164,
-4.006698131561279,
0.3129900097846985,
-7.484436988830566,
-2.9675869941711426,
-0.3964430093765259,
-7.001870155334473,
-1.9079829454421997,
0.4977090060710907,
-6.402774810791016,
-0.9285590052604675,
-0.2863909900188446,
-5.909825801849365,
-0.0019490000559017062,
... | [
-868974.0625
] | [
-51.673831939697266,
36.51044845581055,
-71.40812683105469,
-18.00962257385254,
-32.12677764892578,
18.787866592407227,
-129.72862243652344,
-158.8461456298828,
111.84101867675781,
-241.84317016601562,
110.49400329589844,
20.24733543395996,
-0.17927242815494537,
105.84452056884766,
326.1... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-2.992732048034668,
-3.1626780033111572,
1.6337389945983887,
-3.4437661170959473,
-3.9482429027557373,
2.235827922821045,
-2.0424718856811523,
-3.525830030441284,
1.250501036643982,
-2.7989280223846436,
-2.3129360675811768,
2.2835938930511475,
-3.931899070739746,
-2.782418966293335,
0.48... | [
-869655.0625
] | [
-2.9563894271850586,
1.6933642625808716,
-4.308351039886475,
-0.9905838966369629,
-2.0493264198303223,
2.0519232749938965,
2.865114450454712,
-1.6451014280319214,
0.6135580539703369,
1.4294325113296509,
2.005350351333618,
2.7001025676727295,
-2.1654276847839355,
-1.2029550075531006,
-0.2... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C-:40]([H:55])[H:56])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1... | [
-10.894444465637207,
-0.2728230059146881,
-0.419624000787735,
-9.583142280578613,
-0.3880690038204193,
0.19642099738121033,
-8.479205131530762,
-0.5733479857444763,
-0.6650350093841553,
-7.332046031951904,
-0.7885040044784546,
0.20229299366474152,
-6.144120216369629,
-1.2390340566635132,
... | [
-869079.25
] | [
-22.39078712463379,
-12.826387405395508,
-18.563243865966797,
-55.0457649230957,
21.661489486694336,
21.229114532470703,
-96.19916534423828,
-240.28598022460938,
109.59461212158203,
-1.71616530418396,
62.5058708190918,
-14.413308143615723,
22.521987915039062,
117.88446044921875,
774.3497... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.400496006011963,
-4.011789798736572,
-1.3500969409942627,
-5.5497870445251465,
-2.617464065551758,
-1.2991119623184204,
-6.881467819213867,
-2.2136600017547607,
-1.0684740543365479,
-6.945396900177002,
-0.6930279731750488,
-0.9273040294647217,
-6.435143947601318,
-0.24240000545978546,
... | [
-869674.875
] | [
-0.4098055064678192,
-2.5451371669769287,
-0.1749560385942459,
-0.16451488435268402,
6.234705448150635,
1.0922585725784302,
-4.497232437133789,
0.8494486808776855,
-2.309718608856201,
1.3392318487167358,
-7.243522644042969,
4.143667697906494,
-4.795639514923096,
-2.3234431743621826,
-8.5... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.596418857574463,
-0.18183200061321259,
-3.059370994567871,
-6.7490949630737305,
-0.7671700119972229,
-1.7939879894256592,
-7.9090800285339355,
-0.3367519974708557,
-1.119683027267456,
-8.095071792602539,
-1.1718510389328003,
0.1551930010318756,
-6.785233974456787,
-1.7601029872894287,
... | [
-869669.3125
] | [
-0.0026858847122639418,
2.0996193885803223,
-2.312373638153076,
-1.5185410976409912,
-5.644937515258789,
5.099208354949951,
-2.8083953857421875,
4.50689172744751,
0.8706902861595154,
3.318796396255493,
-2.7877039909362793,
-7.869995594024658,
-11.398241996765137,
2.08255672454834,
3.2426... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.692652940750122,
-3.817225933074951,
-1.4712769985198975,
-1.0546289682388306,
-3.461107015609741,
-2.2864999771118164,
-2.1693170070648193,
-2.751720905303955,
-0.6849300265312195,
-1.257580041885376,
-2.002779960632324,
-0.0054870001040399075,
0.1109749972820282,
-2.1677939891815186,
... | [
-869695.0625
] | [
2.414376735687256,
-4.392263412475586,
-3.6028943061828613,
-0.29330334067344666,
-0.3953467905521393,
0.9253293871879578,
0.3982105553150177,
8.375930786132812,
7.032805919647217,
-3.6118080615997314,
1.9354034662246704,
0.3880196213722229,
-1.2687253952026367,
-1.1679601669311523,
-1.0... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
3.4670839309692383,
5.030188083648682,
0.5684499740600586,
4.926238059997559,
4.918888092041016,
0.12961800396442413,
5.266215801239014,
3.8610830307006836,
-0.6209650039672852,
5.223423957824707,
2.4710869789123535,
0.2423029989004135,
5.697500228881836,
1.1533620357513428,
-0.708434998... | [
-869040.6875
] | [
16.383649826049805,
-80.84602355957031,
-113.94029998779297,
-73.01953125,
60.360008239746094,
40.6098518371582,
-215.66864013671875,
-143.6002197265625,
53.698341369628906,
11.579261779785156,
19.13232421875,
-17.464248657226562,
-161.39414978027344,
-1.4912683963775635,
764.08996582031... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.524226188659668,
-2.8651320934295654,
0.5029979944229126,
8.143486976623535,
-2.238564968109131,
1.5996580123901367,
8.611434936523438,
-0.9376230239868164,
1.337332010269165,
7.478630065917969,
0.08920200169086456,
1.1756819486618042,
7.04801082611084,
0.22697100043296814,
-0.27946200... | [
-869672.875
] | [
0.5666967630386353,
-1.9070302248001099,
-2.0649912357330322,
-0.3044144809246063,
-1.6127889156341553,
4.37940788269043,
1.6406474113464355,
6.203686714172363,
-0.011170433834195137,
8.590816497802734,
-10.285421371459961,
-4.469736576080322,
-0.7071157693862915,
5.654412269592285,
7.47... |
[H+:62].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C-:40]([H:55])[H:56])[H:59])[H:60])[O:20][C@:13]2([C:10]([C:8](=[N+:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66... | [
-7.279572010040283,
-0.10252399742603302,
-2.7253780364990234,
-6.858450889587402,
0.6566110253334045,
-1.6734219789505005,
-7.8747358322143555,
0.8173499703407288,
-0.7332130074501038,
-8.213103294372559,
-0.6301209926605225,
0.027326000854372978,
-6.995110988616943,
-1.6503629684448242,
... | [
-868970.8125
] | [
-104.81138610839844,
51.790313720703125,
25.365705490112305,
-7.9070844650268555,
46.44145584106445,
31.956653594970703,
-94.26730346679688,
-148.6018524169922,
-57.45024871826172,
-28.23459243774414,
22.44066047668457,
10.518132209777832,
-38.110801696777344,
519.3667602539062,
329.9617... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.5629987716674805,
-5.257018089294434,
-0.2972930073738098,
-5.181187152862549,
-4.011387825012207,
-0.9464960098266602,
-5.231512069702148,
-2.8648719787597656,
-0.025469999760389328,
-5.046915054321289,
-1.676429033279419,
-0.7470639944076538,
-5.102004051208496,
-0.6586310267448425,
... | [
-869017.9375
] | [
-66.90951538085938,
77.11536407470703,
59.44104766845703,
-11.17634391784668,
1.6544705629348755,
33.50759506225586,
-114.05012512207031,
-171.8920135498047,
76.63829040527344,
-322.7674560546875,
-14.779349327087402,
25.25168800354004,
-55.54562759399414,
168.9607696533203,
330.04000854... |
[H+:32].[H+:61].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C-:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C-:20]([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:2... | [
-4.953793048858643,
-3.4417669773101807,
1.2293339967727661,
-4.829451084136963,
-2.82000994682312,
2.0247929096221924,
-5.743159770965576,
-3.1222479343414307,
0.5475069880485535,
-5.011518955230713,
-4.509446144104004,
1.4465960264205933,
-3.7265028953552246,
-3.422400951385498,
0.1324... | [
-869105.4375
] | [
21.259449005126953,
-55.05223846435547,
-119.64529418945312,
9.741752624511719,
34.547603607177734,
50.60172653198242,
-18.711214065551758,
-4.352108001708984,
15.462711334228516,
-13.40478229522705,
4.57437801361084,
13.024627685546875,
10.605825424194336,
221.27838134765625,
233.282699... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.891504287719727,
-1.2206230163574219,
0.4660690128803253,
-9.4979829788208,
-1.3746310472488403,
0.5119990110397339,
-8.806211471557617,
-0.174235999584198,
0.2453649938106537,
-7.310323238372803,
-0.4530720114707947,
0.32695698738098145,
-6.513197898864746,
0.8064079880714417,
0.042... | [
-869669.6875
] | [
-1.5520298480987549,
0.9622688889503479,
-0.2610264718532562,
7.974145889282227,
-2.628495693206787,
0.685597836971283,
2.758309841156006,
3.9319891929626465,
-0.887847900390625,
-12.092172622680664,
4.559369087219238,
-1.2624926567077637,
-0.2904929518699646,
-7.953549385070801,
3.00146... |
[H+:37].[H+:60].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])/[N:36]=[C:38](\[H:66])/[C:59](=[C:54]([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])[H:61])[H:67])[O:3][C:1]([H:2])([H:68])[H:69])[O:10][C:11]2([C:23]([C:21]([N:14]([C:13]([C:12]2([H:29])[H:30])([H:27])[H:28])[C:15](=[O:16])[C:17]([H:... | [
2.2016899585723877,
-4.051083087921143,
-0.9804689884185791,
1.9439489841461182,
-5.027958869934082,
-1.4200019836425781,
1.1625269651412964,
-3.301168918609619,
-0.6073989868164062,
1.0906729698181152,
-2.123847007751465,
-0.1932629942893982,
-0.20493899285793304,
-1.7303400039672852,
-... | [
-869125.6875
] | [
47.95368576049805,
-53.87580108642578,
33.88846969604492,
-16.068605422973633,
-0.8058128356933594,
27.356443405151367,
-71.11226654052734,
-120.37853240966797,
-0.7683574557304382,
-59.45340347290039,
43.24156951904297,
-7.544750690460205,
-20.165069580078125,
158.69276428222656,
81.937... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.842525005340576,
-1.4420549869537354,
1.7403630018234253,
-8.41894245147705,
-1.4455950260162354,
0.4549179971218109,
-9.115992546081543,
-0.2637780010700226,
0.11864999681711197,
-8.284285545349121,
0.7171450257301331,
-0.7270410060882568,
-7.0544657707214355,
1.2032630443572998,
0.0... | [
-869671.1875
] | [
0.10478626191616058,
0.19070373475551605,
3.217175245285034,
-0.06095120310783386,
-1.7912763357162476,
-5.922461986541748,
-2.200742721557617,
3.7378289699554443,
-4.336419582366943,
-1.5613042116165161,
-4.676109790802002,
7.494680881500244,
-5.037549018859863,
-0.7968385219573975,
-6.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.31051778793335,
-5.537117004394531,
-0.2140990048646927,
-5.967117786407471,
-4.270059108734131,
-0.8317189812660217,
-5.861742973327637,
-3.175010919570923,
0.13946400582790375,
-5.726343154907227,
-1.9579379558563232,
-0.5469819903373718,
-5.653348922729492,
-0.9899179935455322,
0.3... | [
-869113.75
] | [
-18.37445640563965,
-8.846077919006348,
-35.5145378112793,
-19.141706466674805,
-3.797703266143799,
6.110935211181641,
-113.68019104003906,
-174.36488342285156,
76.97645568847656,
-317.6277160644531,
-16.10221290588379,
68.42741394042969,
-24.6204833984375,
173.1359405517578,
338.6327514... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.1605806350708,
2.5597500801086426,
-0.6915019750595093,
-10.267996788024902,
1.186622977256775,
-0.5144299864768982,
-9.21940803527832,
0.43924999237060547,
-0.9573230147361755,
-8.095279693603516,
0.3605940043926239,
-0.03771600127220154,
-7.110544204711914,
-0.8295450210571289,
-0.... | [
-869045.5
] | [
-128.59117126464844,
-58.03736877441406,
-119.51856994628906,
-35.149261474609375,
7.421809673309326,
4.646541118621826,
-93.70946502685547,
-149.45176696777344,
93.46776580810547,
6.106215953826904,
-32.366119384765625,
-44.816707611083984,
102.50532531738281,
467.33782958984375,
585.29... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
11.058963775634766,
1.3692480325698853,
0.04723900184035301,
10.236936569213867,
1.079548954963684,
1.148987054824829,
9.326847076416016,
0.025503000244498253,
0.9417409896850586,
8.120015144348145,
0.4240260124206543,
0.08222000300884247,
7.122050762176514,
-0.7210260033607483,
0.020053... | [
-869672.1875
] | [
-0.08602183312177658,
0.49916544556617737,
-0.6234288215637207,
-1.2743995189666748,
3.138730764389038,
1.9651129245758057,
-5.782505512237549,
-4.32497501373291,
0.5206418633460999,
8.816624641418457,
-4.994959354400635,
7.04827356338501,
3.86862850189209,
7.929936408996582,
-5.60545063... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.42155122756958,
-2.982722043991089,
0.08942700177431107,
-6.43113899230957,
-1.7429569959640503,
-0.6285669803619385,
-7.726346969604492,
-1.1033329963684082,
-0.5759980082511902,
-7.859690189361572,
0.1527159959077835,
-1.2341599464416504,
-7.204639911651611,
1.0467250347137451,
-0.4... | [
-869060.1875
] | [
-178.06224060058594,
46.7877197265625,
17.96875,
-26.676170349121094,
8.292881965637207,
1.779054045677185,
-85.96278381347656,
-183.00328063964844,
64.93414306640625,
-136.28274536132812,
-18.2863712310791,
128.6193084716797,
-115.52110290527344,
213.0898895263672,
247.935546875,
42.9... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.413474082946777,
-2.7726759910583496,
0.8840190172195435,
-7.521854877471924,
-1.716797947883606,
1.1287150382995605,
-8.152780532836914,
-0.5800909996032715,
1.6767979860305786,
-7.1394782066345215,
0.5537930130958557,
1.8314759731292725,
-6.813838005065918,
1.1890599727630615,
0.485... | [
-869674.0625
] | [
-2.075247287750244,
-1.5324851274490356,
-0.036414191126823425,
4.1413116455078125,
4.808152198791504,
0.13506145775318146,
-1.7910047769546509,
2.210014581680298,
4.29303503036499,
-5.366944313049316,
-4.033287048339844,
-5.1558966636657715,
-2.617147445678711,
-2.953289747238159,
8.793... |
[H+:19].[H+:46].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C@@:38]([H:66])([C:39]([H:40])([H:41])[C:42](=[C:43]([H:44])[H:45])[C:47]([H:48])([H:49])[H:50])[C:59]([H:60])([H:61])[C:54]([C-:51]([H:52])[H:53])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])[H:67])[O:3][C:1]([H:2])([... | [
-1.2167539596557617,
-2.2358710765838623,
-1.0697269439697266,
-0.4636499881744385,
-2.1772561073303223,
-2.035762071609497,
-1.821221947669983,
-0.9531030058860779,
-0.9661189913749695,
-1.2299410104751587,
0.06837300211191177,
-0.6417409777641296,
0.12699200212955475,
-0.0303399991244077... | [
-869113.9375
] | [
60.605491638183594,
84.47062683105469,
-96.26327514648438,
-39.2109260559082,
-14.697509765625,
58.67201614379883,
-140.60108947753906,
-171.0888671875,
-33.44434356689453,
33.24860763549805,
115.14396667480469,
10.036952018737793,
-25.357484817504883,
232.1180877685547,
86.6567535400390... |
[H+:19].[H+:46].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C@@:38]([H:66])([C:39]([H:40])([H:41])[C:42](=[C:43]([H:44])[H:45])[C:47]([H:48])([H:49])[H:50])[C:59]([H:60])([H:61])[C:54]([C-:51]([H:52])[H:53])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])[H:67])[O:3][C:1]([H:2])([... | [
-0.9748839735984802,
-2.8519160747528076,
1.498291015625,
-0.0015320000238716602,
-2.7153160572052,
2.05743408203125,
-1.6670809984207153,
-1.6069999933242798,
1.3243249654769897,
-1.248432993888855,
-0.5873050093650818,
0.7681729793548584,
0.03466099873185158,
-0.6393700242042542,
0.203... | [
-869175.9375
] | [
-35.01403045654297,
-5.244209289550781,
45.62574768066406,
-32.24517822265625,
-5.998136520385742,
6.845587253570557,
-98.21183776855469,
-128.62286376953125,
106.62303924560547,
11.988527297973633,
111.31046295166016,
-82.9830093383789,
-51.641780853271484,
73.64937591552734,
31.4917373... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.314105987548828,
-2.7174739837646484,
-0.02718299999833107,
-9.290461540222168,
-1.9354339838027954,
-0.5826429724693298,
-8.437458038330078,
-1.3779449462890625,
0.393108993768692,
-7.3718647956848145,
-0.5522930026054382,
-0.3192029893398285,
-6.41740608215332,
0.06560400128364563,
... | [
-869675.4375
] | [
-0.9304995536804199,
-0.798234224319458,
1.4092096090316772,
5.40446138381958,
4.354984760284424,
-4.902563571929932,
3.143549919128418,
1.8082098960876465,
3.0671212673187256,
-7.880367755889893,
-6.613532543182373,
8.241220474243164,
-4.909169673919678,
0.827703058719635,
-8.8818941116... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
5.52836799621582,
-2.9626619815826416,
0.11851000040769577,
5.317461013793945,
-3.1988039016723633,
-0.9208359718322754,
5.242790222167969,
-3.8158071041107178,
0.7311890125274658,
6.603355884552002,
-2.82409405708313,
0.20896600186824799,
4.80365514755249,
-1.6916799545288086,
0.5795779... | [
-869661.6875
] | [
-4.2320966720581055,
4.485823631286621,
0.9544637799263,
-0.12038099765777588,
-1.4943634271621704,
-2.8414382934570312,
-0.24675631523132324,
-3.628760576248169,
1.8661621809005737,
2.631618022918701,
0.11732987314462662,
-0.015259144827723503,
2.4497034549713135,
-1.870747685432434,
0.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.207505226135254,
-1.9216400384902954,
0.09936600178480148,
-5.079606056213379,
-1.5511000156402588,
-1.2548329830169678,
-6.279640197753906,
-1.125560998916626,
-1.8639049530029297,
-6.410646915435791,
0.40840598940849304,
-1.9187740087509155,
-6.36746883392334,
1.0082279443740845,
-0... | [
-869670.1875
] | [
-0.6319323182106018,
-3.1142351627349854,
2.218214511871338,
3.534527063369751,
2.5541317462921143,
-4.357414245605469,
-3.0791561603546143,
3.1295015811920166,
-4.346724033355713,
1.1423120498657227,
-8.482565879821777,
4.476593971252441,
-2.0071017742156982,
2.2892370223999023,
-8.0269... |
[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62... | [
9.358392715454102,
0.03316999971866608,
-1.149224042892456,
9.64884090423584,
-0.7277809977531433,
-0.06262999773025513,
8.580217361450195,
-1.4766850471496582,
0.23774099349975586,
7.237637996673584,
-0.8429189920425415,
0.7445499897003174,
6.236224174499512,
-0.6675459742546082,
-0.510... | [
-868983.125
] | [
-170.26116943359375,
-50.53458023071289,
73.2195053100586,
1.8280190229415894,
-8.34995174407959,
27.776275634765625,
-79.93682098388672,
-166.50120544433594,
67.0962142944336,
-14.59907054901123,
-17.758501052856445,
7.638527870178223,
6.814479351043701,
398.7596435546875,
828.343078613... |
[H+:39].[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([... | [
9.035970687866211,
1.998136043548584,
1.2282040119171143,
8.688538551330566,
1.4895590543746948,
-0.10127799957990646,
7.659913063049316,
2.332242965698242,
-0.7143480181694031,
6.233401775360107,
2.207509994506836,
0.0783350020647049,
5.917969226837158,
0.6976010203361511,
0.56473398208... | [
-869035.5
] | [
-15.294740676879883,
-105.36200714111328,
-5.192898750305176,
-38.8983039855957,
39.744483947753906,
14.60660457611084,
-124.67821502685547,
-407.14617919921875,
51.19293975830078,
-5.943739414215088,
2.653201103210449,
18.209476470947266,
84.5248031616211,
215.50320434570312,
297.558837... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.776729583740234,
0.13214200735092163,
1.134086012840271,
-9.930947303771973,
-0.9370260238647461,
0.23234400153160095,
-8.83132553100586,
-1.8130780458450317,
0.1768770068883896,
-7.606822967529297,
-1.2053509950637817,
-0.5270659923553467,
-6.657520771026611,
-0.5368430018424988,
0.4... | [
-869672.5
] | [
-0.3081415295600891,
1.078974962234497,
2.486931085586548,
-3.2125160694122314,
-0.21374306082725525,
-3.4050045013427734,
4.619435787200928,
-4.139168739318848,
-1.372804880142212,
-8.042312622070312,
-2.575202465057373,
10.79643726348877,
-2.8123300075531006,
0.9515881538391113,
-8.733... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O+:20]=[C:13]([H:61])[C:10]([H:11])([... | [
8.57467269897461,
0.815867006778717,
2.0801639556884766,
8.987777709960938,
-0.11134599894285202,
0.9707120060920715,
9.28563117980957,
0.5764350295066833,
-0.30278098583221436,
7.991458892822266,
0.4480209946632385,
-1.2780300378799438,
6.784855842590332,
1.1153550148010254,
-0.89005702... | [
-869130.5625
] | [
-210.35556030273438,
-159.4038543701172,
-75.0324478149414,
-19.773391723632812,
48.51096725463867,
15.894037246704102,
-142.83348083496094,
-351.7843322753906,
-39.75747299194336,
5.153808116912842,
-77.68544006347656,
144.5433349609375,
-108.0022201538086,
151.5474090576172,
135.790115... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.172279357910156,
-1.8064570426940918,
0.6948720216751099,
-8.65545654296875,
-2.6339030265808105,
-0.31891700625419617,
-7.253249168395996,
-2.748063087463379,
-0.31726399064064026,
-6.540740013122559,
-1.471431016921997,
-0.7934449911117554,
-6.189650058746338,
-0.5501310229301453,
0... | [
-869668.625
] | [
-0.9940974712371826,
0.44306543469429016,
2.5735316276550293,
-2.358811378479004,
-1.425311803817749,
-3.801192045211792,
6.223965644836426,
-0.7605986595153809,
-1.167897343635559,
-5.903658866882324,
-8.026519775390625,
9.144998550415039,
-2.069652557373047,
0.7083585262298584,
-8.8654... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-0.6227210164070129,
-2.8232929706573486,
-1.9137330055236816,
-2.0310959815979004,
-2.834399938583374,
-1.9567550420761108,
-2.616863965988159,
-2.5066440105438232,
-0.7219269871711731,
-4.12857723236084,
-2.747554063796997,
-0.8126530051231384,
-4.747003078460693,
-2.2398691177368164,
... | [
-869670.375
] | [
2.6855015754699707,
2.3800864219665527,
0.723944902420044,
-9.163529396057129,
-2.0947906970977783,
-1.511126160621643,
0.19658303260803223,
1.113656759262085,
1.7147197723388672,
8.171363830566406,
-0.28079885244369507,
2.3487212657928467,
-3.0589866638183594,
-6.108160495758057,
-9.143... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.057571887969971,
-5.411101818084717,
-0.2560949921607971,
-4.904699802398682,
-4.147828102111816,
-0.8468739986419678,
-5.064270973205566,
-3.0903899669647217,
0.07320400327444077,
-4.90393590927124,
-1.7739429473876953,
-0.6788899898529053,
-5.0281548500061035,
-0.5972899794578552,
0... | [
-869672.375
] | [
-0.174224391579628,
-1.0453392267227173,
1.3722214698791504,
0.8048653602600098,
6.545869827270508,
-5.169163703918457,
0.24791960418224335,
3.874216079711914,
3.060453414916992,
-1.3990222215652466,
-9.66934871673584,
8.606647491455078,
-1.482531189918518,
-4.215655326843262,
-9.1166925... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.309035301208496,
-3.447204113006592,
1.3835229873657227,
-7.360472202301025,
-2.803086042404175,
0.5765680074691772,
-7.942257881164551,
-2.0408270359039307,
-0.45861101150512695,
-6.8405280113220215,
-1.2016960382461548,
-1.099331021308899,
-6.670722007751465,
0.12322299927473068,
-0... | [
-869673.3125
] | [
-2.3446836471557617,
-0.7240421772003174,
0.8263962864875793,
6.388627529144287,
4.16659688949585,
-1.9461967945098877,
-2.322222948074341,
2.003509759902954,
-4.699639797210693,
-10.377309799194336,
-3.829317331314087,
10.47537899017334,
1.2273306846618652,
-4.19992208480835,
-8.5653190... |
[H+:37].[H+:42].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]([C:59]([H:63])([H:64])[C-:60]([H:61])[H:62])[C:43]([H:65])([H:66])/[C:41](=[N:40]\[C:38](=[O:39])[C:16]2=[C:15]([C@@:14]([C:34]([C-:18]([O:17]2)[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:2... | [
-4.916912078857422,
-0.4318450093269348,
2.2275550365448,
-5.654621124267578,
-0.6581569910049438,
2.7951159477233887,
-4.106750011444092,
-1.1690410375595093,
2.1693150997161865,
-4.417996883392334,
0.428274005651474,
2.490849018096924,
-5.44065523147583,
-0.40626901388168335,
0.5578640... | [
-869074.75
] | [
93.98314666748047,
-34.64476776123047,
-169.8949432373047,
-110.19501495361328,
-37.704505920410156,
89.07012176513672,
-9.413381576538086,
-8.44975757598877,
15.909899711608887,
14.361590385437012,
53.27642822265625,
10.11750602722168,
-2.5282440185546875,
203.96298217773438,
176.050079... |
[H+:66].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C-:38]2[C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:67])[O:3][C:1]([H:2])([H:68])[H:... | [
-2.089632034301758,
-3.4210519790649414,
-0.11078300327062607,
-2.907636880874634,
-4.005411148071289,
-0.10603100061416626,
-2.2948410511016846,
-2.0431699752807617,
0.2552359998226166,
-1.423717975616455,
-1.1997979879379272,
0.22047999501228333,
-0.16079500317573547,
-1.598755955696106,... | [
-869020.6875
] | [
55.280174255371094,
63.230934143066406,
-6.926405429840088,
-80.09812927246094,
-32.17559814453125,
36.0706787109375,
-194.8008270263672,
-159.41943359375,
22.100189208984375,
106.60403442382812,
106.42631530761719,
-39.339149475097656,
-56.638004302978516,
239.84701538085938,
90.0941925... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.857724189758301,
-2.994680881500244,
-2.5872929096221924,
-7.115902900695801,
-3.215893030166626,
-1.2239919900894165,
-6.606619834899902,
-2.2311720848083496,
-0.360152006149292,
-7.376314163208008,
-0.899914026260376,
-0.41526201367378235,
-6.909762859344482,
0.027830999344587326,
0... | [
-869673.125
] | [
-0.0860242024064064,
0.6776623129844666,
-0.945563018321991,
-2.650707244873047,
-1.4018064737319946,
2.054670810699463,
-0.3330935835838318,
3.183340072631836,
2.018838882446289,
0.02642602100968361,
-7.110483169555664,
0.765123724937439,
-5.475417137145996,
-1.5482245683670044,
-8.3675... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]([C:59]([H:63])([H:64])[C+:60]([H:61])[H:62])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])/[N:40]=[C:38](\[C:16]2=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]2)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:2... | [
-5.219446182250977,
-2.8873729705810547,
-1.1996760368347168,
-6.160384178161621,
-3.200838088989258,
-1.24898099899292,
-4.714894771575928,
-3.0657899379730225,
-2.288386106491089,
-4.677073001861572,
-3.48351788520813,
-0.5545910000801086,
-5.131010055541992,
-1.5540770292282104,
-1.20... | [
-869078.5625
] | [
89.06438446044922,
-99.74205017089844,
-134.76507568359375,
-92.8383560180664,
-34.70962142944336,
-6.472163677215576,
-25.03960609436035,
-21.58637046813965,
39.24303436279297,
28.813983917236328,
-16.109933853149414,
38.436012268066406,
-6.332494258880615,
254.52943420410156,
173.86227... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-1.1503369808197021,
-1.930171012878418,
-1.4670480489730835,
-2.5207109451293945,
-2.1002919673919678,
-1.216958999633789,
-2.807199001312256,
-2.3598721027374268,
0.14195799827575684,
-4.303875923156738,
-2.6325740814208984,
0.31616899371147156,
-5.1079912185668945,
-1.3860830068588257,
... | [
-869673.625
] | [
3.4750306606292725,
1.2202229499816895,
1.279534101486206,
-7.8375678062438965,
-1.2939157485961914,
-0.3997509479522705,
0.5349001288414001,
-3.500504493713379,
3.07771897315979,
5.592988967895508,
4.977356910705566,
1.4063719511032104,
0.2702343761920929,
-13.409313201904297,
-1.717577... |
[H+:22].[H+:33].[H:32][C:8]\1=[C-:7]/[C:6](=[C:34](/[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])\[O-:35])/[C:5](=[C:4](/[C:9]1=[O+:10]/[C... | [
-0.5560290217399597,
-3.5043790340423584,
1.450924038887024,
-1.05452299118042,
-4.269228935241699,
1.8663779497146606,
-1.3669339418411255,
-2.5047380924224854,
0.7892460227012634,
-0.9928110241889954,
-1.5869359970092773,
0.052087001502513885,
0.31445300579071045,
-1.4551390409469604,
... | [
-869225.9375
] | [
56.007625579833984,
116.96168518066406,
-17.206298828125,
-69.5851821899414,
-39.385223388671875,
51.0483283996582,
-98.73200225830078,
-126.89691925048828,
109.7275390625,
-10.56007194519043,
92.25543212890625,
-98.61182403564453,
16.130781173706055,
-17.648717880249023,
66.148254394531... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.542625427246094,
-0.7499129772186279,
2.124290943145752,
-7.6879191398620605,
-0.18636900186538696,
1.164317011833191,
-8.084693908691406,
-0.46963998675346375,
-0.1596039980649948,
-7.057130813598633,
0.09211999922990799,
-1.141922950744629,
-5.798631191253662,
-0.7656760215759277,
-... | [
-869674.25
] | [
-2.0124497413635254,
-1.1196261644363403,
1.2540271282196045,
4.601635456085205,
1.9376007318496704,
-4.025785446166992,
-3.1147735118865967,
1.3281385898590088,
-3.8454647064208984,
-2.167243242263794,
-6.398648738861084,
4.9839324951171875,
-8.23007583618164,
4.834533214569092,
-1.0106... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.047966003417969,
-3.9578030109405518,
-1.1008809804916382,
-8.700456619262695,
-2.7230350971221924,
-1.2521300315856934,
-8.368807792663574,
-1.7611500024795532,
-0.27886301279067993,
-6.988964080810547,
-1.1266889572143555,
-0.49070098996162415,
-6.778853893280029,
0.014782999642193317... | [
-869669.25
] | [
0.646612823009491,
-0.23962122201919556,
-0.3721616268157959,
-0.3027590811252594,
0.985291600227356,
-3.527961015701294,
1.097042202949524,
6.641509532928467,
3.2323808670043945,
-10.93963623046875,
-3.9713478088378906,
3.176659107208252,
3.5508604049682617,
-4.02960729598999,
-6.981089... |
[H+:16].[H+:57].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:39])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]... | [
-4.156027793884277,
-5.0735931396484375,
-0.9677460193634033,
-3.755734920501709,
-3.7823190689086914,
-1.502648949623108,
-3.7851369380950928,
-2.6951799392700195,
-0.5255860090255737,
-5.308804988861084,
-2.4865400791168213,
-0.033608000725507736,
-5.31498384475708,
-1.4095900058746338,
... | [
-869049.125
] | [
-37.16789627075195,
12.554595947265625,
-98.91055297851562,
2.635627269744873,
-4.575950622558594,
21.3532772064209,
-156.8779296875,
-327.401611328125,
142.8826446533203,
2.5501983165740967,
-70.28302764892578,
-123.76007843017578,
-24.226409912109375,
158.49853515625,
329.0063171386719... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.0627050399780273,
-4.391057014465332,
-0.13505099713802338,
-1.8145020008087158,
-5.13057804107666,
-0.40590399503707886,
-1.6906859874725342,
-3.1408839225769043,
-0.2861059904098511,
-0.9709870219230652,
-2.0246529579162598,
0.0012240000069141388,
0.3420960009098053,
-2.01222705841064... | [
-869694.0625
] | [
2.941356658935547,
-5.174554347991943,
0.7435181140899658,
2.011918544769287,
0.42075657844543457,
0.6573017835617065,
-1.3063360452651978,
10.132534980773926,
-0.17445680499076843,
-2.944951057434082,
1.4312646389007568,
-0.6575887799263,
-1.4017590284347534,
-1.7266348600387573,
-0.478... |
[H+:26].[H+:27].[H+:37].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]([C:59]([H:63])([H:64])[C-:60]([H:61])[H:62])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])/[N:40]=[C:38](\[C:16]2=[C:15]([C@@:14]([C:34](/[C:18](=[O+:19]/[C:20]([H:32])([H:33])[C-:21]([H:30])[H:31])/[O:17]2)... | [
-5.696277141571045,
-0.40018200874328613,
0.9640849828720093,
-4.995152950286865,
-0.8570730090141296,
1.663699984550476,
-6.276278018951416,
0.3920370042324066,
1.3184340000152588,
-6.277112007141113,
-1.2163540124893188,
0.3751260042190552,
-4.848865032196045,
0.15555700659751892,
-0.3... | [
-868995.6875
] | [
22.511266708374023,
-73.82412719726562,
-103.14850616455078,
-12.390629768371582,
3.5324184894561768,
3.2441561222076416,
-23.191246032714844,
18.158504486083984,
17.21759796142578,
4.30156946182251,
20.623046875,
40.86777114868164,
-115.26224517822266,
210.094970703125,
195.984924316406... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.088842391967773,
2.307382106781006,
0.03998300060629845,
-7.85653018951416,
1.7560880184173584,
-0.35493600368499756,
-7.904399871826172,
0.37286800146102905,
-0.6285319924354553,
-7.904551982879639,
-0.5054519772529602,
0.642570972442627,
-6.661291122436523,
-1.3740140199661255,
0.75... | [
-869670.0625
] | [
-1.1950739622116089,
0.14321516454219818,
0.3560783267021179,
4.466569423675537,
2.673210620880127,
-1.8366647958755493,
-0.4296205937862396,
-1.447312355041504,
0.22926664352416992,
-0.21348336338996887,
-1.7119710445404053,
-4.143779277801514,
-11.102911949157715,
2.106741428375244,
3.... |
[H+:16].[H+:52].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C-:8]([H:9])[H:62])[C:14]([H:18])([H:19])/[C:15](=[N:7]\[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([... | [
-7.254591941833496,
-3.4401659965515137,
-1.7023260593414307,
-5.8474907875061035,
-3.081233024597168,
-1.4278019666671753,
-5.798556804656982,
-2.1465320587158203,
-0.31680798530578613,
-4.436219215393066,
-2.023538112640381,
0.042128998786211014,
-4.344171047210693,
-1.0827419757843018,
... | [
-869110.875
] | [
-21.940502166748047,
-11.362630844116211,
-17.684816360473633,
-55.514076232910156,
-1.110351800918579,
11.64508056640625,
-99.13052368164062,
-169.28170776367188,
27.531980514526367,
47.60971450805664,
-70.83302307128906,
-88.94296264648438,
16.970081329345703,
176.53851318359375,
344.6... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.922213554382324,
-2.631027936935425,
-0.9676229953765869,
-8.522537231445312,
-2.617727041244507,
0.3792630136013031,
-7.457365989685059,
-1.7479029893875122,
0.6693630218505859,
-7.847873210906982,
-0.2596929967403412,
0.6461690068244934,
-6.705989837646484,
0.594639003276825,
1.1654... | [
-869672.25
] | [
-0.4046756625175476,
0.5979893803596497,
-0.8649888634681702,
-1.5870696306228638,
-0.3181130886077881,
3.2654333114624023,
1.3771153688430786,
3.351496696472168,
1.1096948385238647,
-1.1105095148086548,
-6.739184379577637,
2.3541760444641113,
-9.06392765045166,
-0.537463903427124,
-4.31... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.550387978553772,
-4.354588985443115,
-1.1717430353164673,
-0.941133975982666,
-4.144777774810791,
-2.0567800998687744,
-2.173356056213379,
-3.1903700828552246,
-0.685060977935791,
-1.3798810243606567,
-2.1761839389801025,
-0.24872800707817078,
0.00006199999916134402,
-2.1825950145721436... | [
-869692.4375
] | [
2.8708419799804688,
-4.655622482299805,
-2.0370187759399414,
-0.27551841735839844,
-0.11674170941114426,
1.0014780759811401,
-1.0515090227127075,
9.307992935180664,
3.9577796459198,
-2.843665361404419,
1.5629998445510864,
0.08224617689847946,
-1.514806866645813,
-1.4245421886444092,
-0.6... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N+:44](=[C:59]([H:63])[H:64])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])[N+:40](=[C:60]([H:61])[H:62])[C:38](=[C:16]2[C:15](=[C:14]([C:34]([C@@:18]([O:17]2)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29... | [
-0.08761399984359741,
-4.864520072937012,
0.8024500012397766,
-0.6281020045280457,
-4.316522121429443,
1.3886669874191284,
-0.5955229997634888,
-5.498597145080566,
0.16294899582862854,
0.6477280259132385,
-5.440852165222168,
1.2857619524002075,
0.5870299935340881,
-4.118992805480957,
-0.... | [
-868985.4375
] | [
104.81097412109375,
-51.54410934448242,
-132.87095642089844,
-72.65888977050781,
76.17864990234375,
73.20252227783203,
-49.812591552734375,
-46.97882843017578,
-5.2619123458862305,
20.837295532226562,
-16.809127807617188,
23.185575485229492,
-88.76905822753906,
163.47384643554688,
169.33... |
[H+:64].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C+:41]([H:54])[C:42]([H:52])([H:53])[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:... | [
-7.848276138305664,
-3.8472650051116943,
0.5064600110054016,
-8.669689178466797,
-2.9569590091705322,
-0.1384509950876236,
-8.101494789123535,
-1.678413987159729,
-0.6823620200157166,
-7.73218297958374,
-0.8093680143356323,
0.3948499858379364,
-7.283123016357422,
0.3304409980773926,
-0.3... | [
-869044.4375
] | [
-70.50712585449219,
-65.11961364746094,
-33.70606231689453,
-44.60834884643555,
34.896915435791016,
-1.943247675895691,
-106.9737319946289,
-110.26852416992188,
32.695377349853516,
-98.59813690185547,
8.697461128234863,
46.945526123046875,
-346.3642272949219,
121.6593246459961,
162.29804... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.377723693847656,
3.914302110671997,
0.7192789912223816,
8.361959457397461,
2.7322049140930176,
1.395758032798767,
8.15417194366455,
1.660627007484436,
0.6218339800834656,
6.613330841064453,
1.4000389575958252,
0.10258500277996063,
6.404135227203369,
-0.08885399997234344,
-0.71043699979... | [
-869070.0625
] | [
-41.18498611450195,
61.61740493774414,
-20.904748916625977,
3.7675585746765137,
7.084902286529541,
49.1676139831543,
-132.13821411132812,
-136.4290771484375,
100.08879089355469,
-32.25437545776367,
30.90186309814453,
12.425554275512695,
-213.1937713623047,
293.2329406738281,
92.624206542... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.790474891662598,
1.1544790267944336,
-3.1805970668792725,
-6.1739678382873535,
1.0966570377349854,
-1.831442952156067,
-7.494719982147217,
0.6347470283508301,
-1.654291033744812,
-7.818150997161865,
0.5453180074691772,
-0.16296899318695068,
-7.119361877441406,
-0.6472020149230957,
0.4... | [
-869675.6875
] | [
0.279799222946167,
-0.12573616206645966,
-3.141453266143799,
-0.7562881708145142,
-0.3784097135066986,
7.448627948760986,
-6.216958522796631,
0.9421170353889465,
0.23737883567810059,
4.246110916137695,
-3.3690989017486572,
-7.699372291564941,
-7.526965618133545,
8.181772232055664,
0.4601... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
3.375870943069458,
2.9623219966888428,
-0.21670299768447876,
4.498733997344971,
2.1995999813079834,
0.14030499756336212,
5.608173847198486,
2.4067089557647705,
-0.7041260004043579,
6.868988990783691,
1.8301600217819214,
-0.04516199976205826,
6.575425148010254,
0.6626279950141907,
0.89398... | [
-869669.1875
] | [
-2.1852262020111084,
1.2846355438232422,
-2.80542254447937,
5.973425388336182,
-2.3879315853118896,
5.1120781898498535,
1.6994712352752686,
-0.06185835599899292,
-5.67850923538208,
-7.446079730987549,
3.6616954803466797,
4.111195087432861,
8.724753379821777,
5.70472526550293,
-5.80777692... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.226652145385742,
-3.064502000808716,
0.44085898995399475,
-8.430827140808105,
-2.7676949501037598,
-0.9193710088729858,
-8.263240814208984,
-1.4099149703979492,
-1.2481759786605835,
-6.795975208282471,
-0.9528089761734009,
-1.2110270261764526,
-6.415559768676758,
-0.36959001421928406,
... | [
-869673.8125
] | [
-0.9985834360122681,
-0.2755717635154724,
2.562310218811035,
-0.1016070768237114,
-3.2321507930755615,
-3.449981451034546,
0.9406312108039856,
5.761270999908447,
-2.524022340774536,
-12.062016487121582,
-2.3662407398223877,
5.653155326843262,
3.621258020401001,
-4.459243297576904,
-7.227... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.316078186035156,
-3.5219650268554688,
-0.8651760220527649,
-5.8143229484558105,
-2.223050117492676,
-1.0523970127105713,
-7.185823917388916,
-2.1102681159973145,
-0.7436389923095703,
-7.640113830566406,
-0.6610159873962402,
-0.9164630174636841,
-7.126270771026611,
0.21331100165843964,
... | [
-869675.8125
] | [
0.5367583632469177,
-3.0814876556396484,
0.6262155175209045,
-1.3791146278381348,
7.298643112182617,
-0.8084583878517151,
-6.106015682220459,
-0.49032869935035706,
-1.5135736465454102,
4.486532688140869,
-6.632128715515137,
4.886617660522461,
-6.709194183349609,
-1.5903757810592651,
-8.7... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.996777534484863,
-2.7784759998321533,
0.25978198647499084,
-8.394118309020996,
-1.656643033027649,
-0.32506200671195984,
-7.955747127532959,
-0.7094100117683411,
0.6155229806900024,
-7.315108776092529,
0.4612880051136017,
-0.1317729949951172,
-6.062400817871094,
0.04190099984407425,
-... | [
-869671.25
] | [
-0.7470055818557739,
-1.7294926643371582,
2.4180753231048584,
3.929459810256958,
5.862157344818115,
-4.619651794433594,
-0.8362421989440918,
3.3032383918762207,
4.102179527282715,
-2.965449094772339,
-8.519227981567383,
-2.5372729301452637,
-8.05083179473877,
3.9270598888397217,
4.292682... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.320562839508057,
-1.5297110080718994,
1.886383056640625,
-7.142104148864746,
-0.756102979183197,
0.728888988494873,
-7.844069957733154,
0.4665040075778961,
0.770825982093811,
-7.545441150665283,
1.2803009748458862,
-0.48814600706100464,
-6.144075870513916,
1.8745499849319458,
-0.43385... | [
-869676.6875
] | [
-0.8101173639297485,
-1.1274490356445312,
2.7464373111724854,
2.1504390239715576,
3.3511741161346436,
-6.195117950439453,
-5.288845062255859,
3.524771213531494,
-0.8457750082015991,
2.5418832302093506,
-3.235499620437622,
8.46765422821045,
-10.049590110778809,
-0.5303406715393066,
-4.679... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-11.17166805267334,
1.7802610397338867,
-1.1221799850463867,
-9.947365760803223,
1.6025899648666382,
-0.3847840130329132,
-9.03955078125,
0.7371580004692078,
-0.9019110202789307,
-7.97599983215332,
0.5068119764328003,
0.07356400042772293,
-7.003934860229492,
-0.6720979809761047,
-0.53696... | [
-869073.625
] | [
71.74348449707031,
30.198148727416992,
7.657860279083252,
-45.594329833984375,
50.95611572265625,
1.0099306106567383,
-111.26007843017578,
-144.371337890625,
99.90480041503906,
7.057953357696533,
-19.764577865600586,
-49.17850875854492,
97.73587799072266,
434.21954345703125,
642.97589111... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-5.693342208862305,
-0.4683000147342682,
1.1619019508361816,
-5.036201000213623,
-0.01985899917781353,
1.9015220403671265,
-5.491672039031982,
-1.535709023475647,
1.1274720430374146,
-6.721006870269775,
-0.3319090008735657,
1.491508960723877,
-5.501630783081055,
0.1726820021867752,
-0.21... | [
-869662.0625
] | [
1.5444109439849854,
1.7026468515396118,
-5.074420928955078,
1.3893043994903564,
0.8400059938430786,
3.723635673522949,
0.4930039048194885,
-3.139023542404175,
1.3109631538391113,
-2.6176228523254395,
-0.028329264372587204,
1.295304298400879,
-1.6571125984191895,
1.8909196853637695,
-2.39... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.480782985687256,
-3.5647590160369873,
-0.31712499260902405,
-6.447402000427246,
-2.7887771129608154,
-0.8743299841880798,
-5.947929859161377,
-1.7823410034179688,
-0.028836000710725784,
-6.918488025665283,
-0.6041989922523499,
0.166485995054245,
-6.234063148498535,
0.5331240296363831,
... | [
-869669
] | [
-1.1610314846038818,
-0.0960218608379364,
0.29279226064682007,
1.5969784259796143,
1.0466910600662231,
-3.269822120666504,
-0.009069159626960754,
3.8285489082336426,
-0.5619036555290222,
1.9155895709991455,
-6.135076522827148,
1.6721950769424438,
-8.950817108154297,
-5.454449653625488,
-... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.147960662841797,
-0.7753819823265076,
-1.6793650388717651,
-8.312907218933105,
0.4328399896621704,
-2.380664110183716,
-8.376052856445312,
1.5757880210876465,
-1.5618230104446411,
-7.023116111755371,
1.9360220432281494,
-0.9267339706420898,
-6.8490447998046875,
1.2749730348587036,
0.4... | [
-869672.4375
] | [
-1.4892797470092773,
-2.222283124923706,
0.9340404272079468,
0.5299860835075378,
0.4100011885166168,
-4.614863395690918,
0.5545480251312256,
5.726334571838379,
2.7401182651519775,
-12.076260566711426,
-7.225374698638916,
-0.8587941527366638,
3.988027572631836,
7.683754920959473,
-4.10283... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
2.084381103515625,
-2.833008050918579,
1.6358009576797485,
2.8401899337768555,
-3.0333259105682373,
0.8732029795646667,
1.6465040445327759,
-1.4855669736862183,
1.6133509874343872,
1.1975630521774292,
-1.0387920141220093,
0.3856230080127716,
-0.11629699915647507,
-0.5982890129089355,
0.3... | [
-869695.0625
] | [
0.8795815706253052,
-7.66176176071167,
0.40437090396881104,
-0.48102355003356934,
0.865639865398407,
0.9720127582550049,
-1.594739556312561,
10.6770658493042,
-7.508840560913086,
2.833416223526001,
-3.912911891937256,
1.860333800315857,
1.9626630544662476,
-0.42030951380729675,
-2.205094... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.