smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:18]2=[C:19]([N:13]([C:14](=[N:15][C:16]2=[O:17])[C:35]([H:36])([H:37])[H:38])[C:12]([H:39])([H:40])[C:9]([H:10])([H:11])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:20]([H:21])([H:22])[H:23])[H:30])[H:31] | [
0.38801899552345276,
4.130259990692139,
-0.10639999806880951,
-0.6461300253868103,
3.640733003616333,
0.8942949771881104,
-1.0480339527130127,
4.477165222167969,
1.474236011505127,
-0.22237199544906616,
2.898984909057617,
1.57853102684021,
-1.7536289691925049,
3.0491950511932373,
0.20494... | [
-649076.3125
] | [
-9.602795600891113,
-4.066920280456543,
2.900847911834717,
11.099413871765137,
2.006687879562378,
6.990039348602295,
0.620044469833374,
-3.306290864944458,
-0.9865450263023376,
-2.1339478492736816,
4.261697292327881,
-1.7475788593292236,
-1.5003719329833984,
5.526282787322998,
-5.9321160... |
[H+:42].[H:12][c:11]1[c:10]([c:9]2[c:4]([n:3][c:2]1[C:1]([H:43])([H:44])[H:45])[C-:5]=[C:6]([C:7](=[C:8]2[H:39])[H:40])[H:41])[C:13](=[O:14])[O:15][C:16]([H:17])([H:18])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C:26]([H:27])([H:28])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37] | [
-4.9992499351501465,
-0.22931799292564392,
-1.9406150579452515,
-3.7257299423217773,
-0.08638300001621246,
-1.113415002822876,
-3.544153928756714,
1.171293020248413,
-0.5602629780769348,
-2.622204065322876,
1.2193750143051147,
0.29620298743247986,
-2.5197689533233643,
2.329758882522583,
... | [
-648641.5625
] | [
-77.72142791748047,
-1.3883864879608154,
-63.02622985839844,
-366.7737731933594,
471.54736328125,
-91.72349548339844,
-122.09051513671875,
-69.28468322753906,
-114.06095123291016,
-56.68240737915039,
-105.64816284179688,
-103.36406707763672,
29.723325729370117,
412.6337585449219,
277.020... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[C:17]([H:33])([H:34])[C:18](=[O:19])[N:20]([H:32])/[N:21]=[C:22](\[H:31])/[C:23]2=[C:24]([C:25](=[C:26]([O:27]2)[H:28])[H:29])[H:30])[H:35])[H:36])[O:5][C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-5.010303020477295,
-3.8895769119262695,
-0.80308997631073,
-5.637241840362549,
-2.5878241062164307,
-1.1583889722824097,
-5.961359024047852,
-1.7135729789733887,
0.09509100019931793,
-4.83621883392334,
-1.201287031173706,
0.7405179738998413,
-4.364106178283691,
-0.37067699432373047,
-0.... | [
-648475.8125
] | [
-157.5614776611328,
-53.29462432861328,
-166.7232208251953,
-183.0581512451172,
-192.5552520751953,
173.01702880859375,
-203.56314086914062,
-86.36544799804688,
48.964176177978516,
-19.844825744628906,
59.93024444580078,
76.44107055664062,
66.0011978149414,
90.74605560302734,
51.60588455... |
[H:30][c:26]1[c:27]([c:28]2[c:19]([c:20]([c:21]([c:22]([c:23]2[n:24][c:25]1[H:31])[O:32][H:33])[H:34])[H:35])[C:18]([H:36])([H:37])[N+:11](=[C:12]([H:16])[H:17])[C:10]([H:38])([H:39])[C:9]([H:40])([H:41])[C@@:8]([H:42])([C-:13]([H:14])[H:15])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:29] | [
6.957612991333008,
0.3757930099964142,
1.123471975326538,
5.95423698425293,
1.1432149410247803,
0.3364099860191345,
5.4244771003723145,
1.8697880506515503,
1.0339850187301636,
6.257033824920654,
1.7382739782333374,
-0.4930630028247833,
4.892670154571533,
0.09866099804639816,
-0.445540994... | [
-648632.125
] | [
-141.28811645507812,
-163.0454864501953,
-90.55302429199219,
-89.23282623291016,
-3.6932098865509033,
13.891242027282715,
-6.483279705047607,
-27.799869537353516,
-24.460834503173828,
18.094528198242188,
0.06049347296357155,
-15.437172889709473,
5.9142374992370605,
53.34384536743164,
140... |
[H:22][c:13]1[c:14]([c:15]([c:16]([c:11]([c:12]1[H:23])[C:10](=[C:9]([H:25])[C:7](=[O:8])[N+:6](=[C:5]([H:27])[C@:28]2([C@:30]3([C:32]([C@@:35]([C:37]2([H:38])[H:39])([C:40]([C:43]3([H:44])[H:45])([H:41])[H:42])[H:36])([H:33])[H:34])[H:31])[H:29])[H:26])[H:24])[N+:17](=[O:18])[O-:19])[H:20])[H:21].[H:2][C-:1]([H:3])[H:... | [
2.9640860557556152,
2.3266890048980713,
1.666592001914978,
4.134767055511475,
2.4902470111846924,
1.6653300523757935,
2.5934410095214844,
2.725045919418335,
2.4820780754089355,
2.576965093612671,
2.897775888442993,
0.7417529821395874,
2.6503210067749023,
0.673533022403717,
1.153692007064... | [
-648488.4375
] | [
80.80601501464844,
-60.47930145263672,
-167.1301727294922,
-53.636844635009766,
-10.347537994384766,
2.5834712982177734,
-50.76524353027344,
29.44268226623535,
99.6299057006836,
11.65415096282959,
-15.953460693359375,
35.275108337402344,
-49.94078826904297,
94.62004852294922,
235.3578338... |
[H+:19].[H+:24].[H:18][C:14]1=[C-:13][C:12](=[C:11]([C:10]2=[C:15]1[C:16](=[N+:7]([C:8]2=[O:9])[C:6]([H:22])([H:23])/[C:5](=[C:3](/[N:2]([C:26]3([C:31]([C:30]([C:29]([C:28]([C:27]3([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[H:42])[C:1]([H:43])([H:44])[H:45])\[O-:4])/[H:25])[O-:17])[H:21]... | [
-2.2187979221343994,
-0.8717290163040161,
2.1019248962402344,
-2.1421959400177,
-0.9134939908981323,
0.5711699724197388,
-1.163599967956543,
-1.3935730457305908,
-0.18719400465488434,
-1.2697360515594482,
-1.5072920322418213,
-1.4048789739608765,
-0.21306900680065155,
-2.4289019107818604,
... | [
-648547.1875
] | [
-108.45084381103516,
-94.99284362792969,
-80.41057586669922,
-74.52871704101562,
34.829063415527344,
21.38504981994629,
-29.947080612182617,
-86.73678588867188,
-6.710526943206787,
8.654084205627441,
33.19308853149414,
-13.672225952148438,
190.27166748046875,
651.71923828125,
96.42869567... |
[H+:41].[H:40][C:38]1=[C-:37][C:36](=[C:35]([C:34]2=[C:39]1[N:30]([C:31](=[O:32])[O:33]2)[C:29]([H:44])([H:45])[C:26]([H:27])([H:28])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:25])[C:7]([H:23])([H:24])[C-:8]([C:9](=[C:10]([H:20])[H:21])[H:22])[C:13]([H:14])([H:15])[C:12]([H:16])([H:17])[C+:11]([H:18])[H:19])[H:43])[H:42] | [
1.0757460594177246,
-1.8899650573730469,
-1.055454969406128,
0.3571990132331848,
-1.8771549463272095,
-0.2494809925556183,
-0.9649549722671509,
-1.711819052696228,
-0.46982699632644653,
-1.6863429546356201,
-1.680022954940796,
0.3134619891643524,
-1.6940879821777344,
-1.762323021888733,
... | [
-648656.1875
] | [
276.29541015625,
-15.961053848266602,
-286.1839599609375,
-250.2230224609375,
16.171451568603516,
253.9610137939453,
-127.49439239501953,
-44.877830505371094,
2.7189013957977295,
41.15082550048828,
-3.4001522064208984,
-31.58549690246582,
-41.776092529296875,
201.69049072265625,
301.8531... |
[H+:37].[H:23][c:17]1[c:18]([c:19]([c:20]2[c:15]([c:16]1[H:24])[C:14](=[C:13]([N:12]2/[C:11](=[C:9](/[N:8]([H:38])[C:7]([H:39])([H:40])[C:5]([H:6])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])\[O-:10])/[H:36])[H:35])[C:25]#[O+:26])[H:21])[H:22].[H:34][C-:27]1[C:29]([C:28]1([H:32])[H:33])([H:30])[H:31] | [
-0.23390699923038483,
-1.507565975189209,
3.103684902191162,
0.18875299394130707,
-0.6076650023460388,
3.520927906036377,
-0.2219720035791397,
-1.0937199592590332,
1.6270229816436768,
-0.6459730267524719,
-2.303877115249634,
0.7844970226287842,
-2.154900074005127,
-2.872875928878784,
0.6... | [
-648556.25
] | [
-31.4834041595459,
-16.834199905395508,
-64.41119384765625,
-3.193131446838379,
-2.902730941772461,
20.652849197387695,
-38.00819396972656,
-81.44425201416016,
44.01279830932617,
-90.31546783447266,
-97.86776733398438,
278.6257019042969,
77.95557403564453,
483.3179931640625,
670.05566406... |
[H:28][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:29])[H:30])[C:15](=[N:14][C:13](=[C-:12][C:11]([H:35])([H:36])[C:9](=[O:10])[O:8][C:5]([H:6])([H:7])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:31]([H:32])([H:33])[H:34])[N+:16](=[C:17]=[O:18])[H:19])[H:26])[H:27] | [
-7.100028991699219,
-1.5146169662475586,
0.47125300765037537,
-6.054442882537842,
-2.4913620948791504,
-0.3227919936180115,
-4.976579189300537,
-1.6860829591751099,
-1.1777549982070923,
-4.085544109344482,
-1.0262229442596436,
-0.32471299171447754,
-3.0004398822784424,
-0.5793650150299072,... | [
-648671.25
] | [
-110.6297836303711,
-134.56759643554688,
-137.52105712890625,
-53.642845153808594,
20.925031661987305,
86.19447326660156,
-189.8312225341797,
-20.850801467895508,
14.575337409973145,
-16.857624053955078,
145.0010986328125,
-2.6667466163635254,
-121.24613952636719,
252.555419921875,
222.4... |
[H+:26].[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C-:25]([H:39])[C@:27]3([C:28]([C:31]([C:34]([O:36]3)([H:35])[H:37])([H:32])[H:33])([H:29])[H:30])[H:38])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16] | [
-5.028841972351074,
-1.9200869798660278,
-0.10816600173711777,
-3.6986711025238037,
-2.573913097381592,
0.4476870000362396,
-2.452570915222168,
-2.1857810020446777,
-0.39526599645614624,
-2.0029220581054688,
-3.1902658939361572,
-1.0266499519348145,
-2.0889670848846436,
-1.0820189714431763... | [
-648571.5625
] | [
-50.46244430541992,
0.2933353781700134,
-50.81095886230469,
-62.69356918334961,
42.34825897216797,
88.53556823730469,
-178.7249755859375,
-535.2849731445312,
36.300148010253906,
4.609457015991211,
37.000240325927734,
14.337328910827637,
-23.774120330810547,
394.2221374511719,
124.6858749... |
[H+:22].[H:32][C:31]1=[C-:26][C:27](=[C:28]([C:29](=[C:30]1[H:33])[H:34])[H:35])[H:36].[H:37][C-:25]([H:38])[N+:20](=[C:21]([H:23])[H:24])[C:18](=[O:19])[C:10]1=[C:11]([N:12]([C:8](=[C:9]1[C:39]([H:40])([H:41])[H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:13])[C:14]([H:15])([H:16])[H:17] | [
-6.098818778991699,
-0.08316999673843384,
-0.36446699500083923,
-4.898984909057617,
-0.8198069930076599,
-1.2178330421447754,
-5.001366138458252,
-0.5732409954071045,
-2.3184289932250977,
-5.019004821777344,
-1.912081003189087,
-1.0048580169677734,
-3.7379400730133057,
-0.4692629873752594,... | [
-648706
] | [
-40.11789321899414,
-148.45921325683594,
-80.15670776367188,
-262.9305419921875,
-68.47139739990234,
-64.45722961425781,
-28.364789962768555,
-16.907398223876953,
20.230892181396484,
-7.248193740844727,
11.73444652557373,
-12.925490379333496,
231.71604919433594,
49.27812194824219,
149.47... |
[H:11][c:10]1[c:9]([c:8]([c:7]([c:6]([c:5]1[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:40])[H:39])[O:13][C:14]([H:37])([H:38])[C:15](=[O:16])[N:17]([H:18])[C:19]2([C:26]([C:25]([C:24]([C:23]([C:22]2([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])[C:20]#[N:21])[H:12] | [
6.235253810882568,
0.18302300572395325,
-0.1713079959154129,
5.414955139160156,
1.440412998199463,
-0.460860013961792,
4.120213985443115,
1.4284520149230957,
0.3266339898109436,
3.918174982070923,
2.221648931503296,
1.2191660404205322,
3.129286050796509,
0.3759379982948303,
-0.0074510001... | [
-649068.375
] | [
-0.8622745275497437,
1.940398097038269,
-2.2045159339904785,
2.1042191982269287,
1.8555335998535156,
4.109757900238037,
7.799863338470459,
6.382843971252441,
-5.343125820159912,
-0.010403207503259182,
-1.2589731216430664,
1.529677152633667,
-11.633222579956055,
-5.074998378753662,
4.5113... |
[H:16][c:12]1[c:11]([c:10]([c:9]([c:8]2[c:13]1[C:14](=[O:15])[N:5]([C:6]2=[O:7])[C:4]([H:40])([H:41])[C:2]([H:3])([H:42])[C:1]([H:43])([H:44])[H:45])[H:39])[C:18](=[O:19])[N:20]([H:21])[C@@:22]([H:38])([C:27]([H:28])([H:29])[C+:26]([H:30])[H:31])[C:23]([H:36])([H:37])[C:24]([H:34])([H:35])[C-:25]([H:32])[H:33])[H:17] | [
6.005552768707275,
0.07532399892807007,
1.8599250316619873,
6.113809108734131,
1.143159031867981,
0.6946300268173218,
5.530388832092285,
2.101957082748413,
0.9984099864959717,
5.451240062713623,
0.6102210283279419,
-0.6556649804115295,
4.0384321212768555,
0.058779001235961914,
-0.6552940... | [
-648569.5
] | [
-132.13343811035156,
-31.655654907226562,
-171.6975860595703,
-422.6282958984375,
-160.915771484375,
35.622337341308594,
-3.4675564765930176,
-37.50349426269531,
-3.710157632827759,
8.335843086242676,
17.633281707763672,
20.265905380249023,
80.38562774658203,
403.4954528808594,
21.011358... |
[H:40][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:41])[O:13][C:11]([H:12])([H:42])[C:10]([H:43])([H:44])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[H:20])[O:21][C:22]([H:37])([H:38])[C:23](=[O:24])[N:25]([H:36])[c:26]2[c:31]([c:30]([n:29][c:28]([c:27]2[H:35])[H:34])[H:33])[H:32])[H:39] | [
4.261551856994629,
0.7449589967727661,
1.759436011314392,
3.223886013031006,
1.0649100542068481,
1.7547069787979126,
4.683832168579102,
0.9583690166473389,
2.7389509677886963,
4.291725158691406,
-0.3315100073814392,
1.599439024925232,
5.056265830993652,
1.4643720388412476,
0.673079013824... | [
-649060.5625
] | [
0.5539658069610596,
6.749253273010254,
-1.131894588470459,
-2.145583152770996,
-1.2292920351028442,
2.0259110927581787,
0.9638673663139343,
-0.6141296029090881,
2.9705018997192383,
-0.4144349694252014,
-3.564760684967041,
-0.2636898458003998,
2.0066819190979004,
-6.236719131469727,
-2.29... |
[H:25][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:26])[H:27])[C:16](=[C:15]([H:29])[C:13](=[O:14])[N:12]2[C@:11]([C:33]([C:31]([C:30]2([H:37])[H:38])([H:32])[H:36])([H:34])[H:35])([H:39])[C:9](=[O:10])[N:8]([H:40])[C:6](=[O:7])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:28])[H:23])[H:24] | [
2.7991600036621094,
3.702364921569824,
-0.65870201587677,
3.1536500453948975,
3.4725348949432373,
-1.7819370031356812,
2.6610820293426514,
4.849306106567383,
-0.6927989721298218,
3.677340030670166,
3.4724879264831543,
-0.152210995554924,
1.5772850513458252,
2.6748099327087402,
-0.4563429... | [
-648671.3125
] | [
-18.578048706054688,
-6.204154014587402,
-117.66112518310547,
-15.124178886413574,
14.247902870178223,
45.58634567260742,
-13.306023597717285,
-47.895111083984375,
12.339532852172852,
28.44702911376953,
-11.256044387817383,
35.05958557128906,
71.12541198730469,
160.8616943359375,
196.998... |
[H+:42].[H:37][C:28]1=[C:29](/[C:30](=[O+:31]\[C:32]([H:33])([H:34])[H:35])/[C:25](=[N+:24](\[H:43])/[C:22](=[C:7]\2/[C:6](=[C:5]([H:44])[H:45])[C:10](=[C:9]([N:8]2[H:21])[C:17]([H:18])([H:19])[H:20])[C:11](=[O:12])[C:13]([H:14])([H:15])[H:16])/[O-:23])/[C:26]#[C:27]1)[H:36].[H:2][C-:1]([H:3])[H:4].[H:39][C-:38]([H:40]... | [
-2.72113299369812,
-1.3652859926223755,
2.4478321075439453,
-1.6146670579910278,
-1.1960409879684448,
2.7391669750213623,
-3.1144320964813232,
-1.9662619829177856,
3.0088250637054443,
-3.254611015319824,
-0.4517950117588043,
2.3418500423431396,
-2.67933988571167,
-2.1297221183776855,
0.7... | [
-648630.0625
] | [
146.13943481445312,
102.65066528320312,
-189.1228790283203,
-42.275352478027344,
-3.1827945709228516,
-12.48914623260498,
-102.57417297363281,
-151.2530059814453,
146.71682739257812,
-6.477451324462891,
17.467226028442383,
0.9738413095474243,
-128.09677124023438,
65.65469360351562,
110.8... |
[H+:36].[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[C:10]([H:38])([H:39])[N:11]([H:37])[C:12](=[O:13])[C:14]2=[C-:15][C:16](=[C:17]([N:18]2[H:19])[H:20])[C:21](=[O:22])[C:23]([H:34])([H:35])[C:24]([H:33])([C:25]([H:26])([H:27])[H:28])[C:29]([H:30])([H:31])[H:32])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42] | [
5.913804054260254,
2.001408100128174,
-1.4542109966278076,
6.012777805328369,
2.2447240352630615,
-2.6016170978546143,
4.90829610824585,
1.254518985748291,
-1.3738479614257812,
4.558568954467773,
0.6447679996490479,
-0.12106700241565704,
5.30429220199585,
0.785269021987915,
0.87029099464... | [
-648594.5625
] | [
-48.68257522583008,
103.64592742919922,
-178.78292846679688,
-8.366649627685547,
9.687202453613281,
42.776920318603516,
-200.87911987304688,
-163.68577575683594,
37.86829376220703,
-83.87965393066406,
-13.76350212097168,
-163.96783447265625,
68.763671875,
31.469364166259766,
243.88519287... |
[H:27][c:23]1[c:22]([c:21]([c:20]2[c:25]([c:24]1[H:26])[C:17](=[C:18]([N:19]2[H:30])[H:31])[C:16]([H:32])([H:33])[C:14](=[O:15])[O:13][C:11]([H:12])([H:34])[C:9](=[O:10])[N:8]3[C:35]([C:37]([C:5]([C:6]([C:7]3([H:41])[H:42])([H:43])[H:44])([H:45])[C:1]([H:2])([H:3])[H:4])([H:38])[H:39])([H:36])[H:40])[H:29])[H:28] | [
-5.905984878540039,
1.2496730089187622,
-0.0938199982047081,
-6.148898124694824,
1.9058489799499512,
-0.9695190191268921,
-6.6495537757873535,
0.7657229900360107,
0.15179899334907532,
-5.535262107849121,
1.8275940418243408,
0.6152390241622925,
-4.852478981018066,
0.13568900525569916,
-0.... | [
-648586.875
] | [
137.82156372070312,
24.751771926879883,
-196.85707092285156,
-3.82729434967041,
-7.119004249572754,
19.907106399536133,
-177.03170776367188,
-107.71031188964844,
62.972354888916016,
47.17064666748047,
50.82571792602539,
74.70246124267578,
-18.7872371673584,
148.17271423339844,
113.044731... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:26])([H:39])[C@:27]3([C:28]([C:31]([C:34]([O:36]3)([H:35])[H:37])([H:32])[H:33])([H:29])[H:30])[H:38])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16] | [
-5.744952201843262,
-2.7452449798583984,
0.6699609756469727,
-4.89664888381958,
-1.4969689846038818,
0.4689770042896271,
-3.527798891067505,
-1.8263460397720337,
-0.09331700205802917,
-3.207108974456787,
-2.9646079540252686,
-0.37965500354766846,
-2.6014211177825928,
-0.7133790254592896,
... | [
-649074.3125
] | [
2.3534884452819824,
3.9341959953308105,
-0.8042807579040527,
-2.130955934524536,
-12.100174903869629,
-0.43039610981941223,
-3.3867156505584717,
1.6434353590011597,
1.0490294694900513,
-1.5711263418197632,
-0.8349270820617676,
0.9354017376899719,
16.852956771850586,
-1.1806994676589966,
... |
[H:28][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:29])[H:30])[C:15]2=[N:14][C:13](=[C:12]([C:17](=[O:18])[N:16]2[H:19])[C:11]([H:35])([H:36])[C:9](=[O:10])[O:8][C:5]([H:6])([H:7])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:31]([H:32])([H:33])[H:34])[H:26])[H:27] | [
-6.988083839416504,
-0.46031299233436584,
-0.6109439730644226,
-5.892429828643799,
0.5986239910125732,
-0.5841630101203918,
-4.790365219116211,
0.28406599164009094,
-1.5941330194473267,
-3.7595810890197754,
1.4037549495697021,
-1.7460860013961792,
-2.9305419921875,
1.654829978942871,
-0.... | [
-649092.0625
] | [
2.1911957263946533,
5.225821018218994,
1.4513702392578125,
0.4328306019306183,
-5.900259017944336,
-3.0286035537719727,
-0.596626877784729,
8.442378997802734,
2.8590962886810303,
4.95288610458374,
-7.97133207321167,
6.834514141082764,
-9.347368240356445,
11.563007354736328,
-3.3987112045... |
[H:36][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[C:32]([H:33])([H:34])[H:35])[C:28]([H:29])([H:30])[H:31])[H:27])[N:20]([H:38])[C:18](=[O:19])[C:10]2=[C:11]([N:12]([C:8](=[C:9]2[C:39]([H:40])([H:41])[H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:13])[C:14]([H:15])([H:16])[H:17])[H:37] | [
7.379025936126709,
1.4445589780807495,
0.17689399421215057,
6.717236042022705,
0.16733099520206451,
-0.24394799768924713,
7.02219820022583,
-0.5616239905357361,
0.383558988571167,
6.7892937660217285,
-0.163441002368927,
-1.305145025253296,
5.197353839874268,
0.24966099858283997,
-0.20929... | [
-648765.5625
] | [
-108.70000457763672,
44.890995025634766,
-92.85557556152344,
-88.78795623779297,
9.482500076293945,
-68.55721282958984,
16.597108840942383,
-64.79041290283203,
44.462284088134766,
23.496723175048828,
10.464631080627441,
17.80712890625,
28.9581298828125,
79.56459045410156,
34.573890686035... |
[H:23][c:17]1[c:18]([c:19]([c:20]2[c:15]([c:16]1[H:24])[C:14](=[C:13]([N:12]2[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:5]([H:6])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:35])[C:25](=[O:26])[C:27]3([C:29]([C:28]3([H:32])[H:33])([H:30])[H:31])[H:34])[H:21])[H:22] | [
-1.2211790084838867,
-1.0385819673538208,
-2.438452959060669,
-0.2056329995393753,
-1.2428959608078003,
-2.108912944793701,
-1.5980110168457031,
0.1853809952735901,
-1.8660180568695068,
-2.879715919494629,
0.6085320115089417,
-2.280402898788452,
-3.1512250900268555,
1.9992480278015137,
-... | [
-649050.625
] | [
0.4560987949371338,
-3.7955048084259033,
-1.8422714471817017,
0.028931662440299988,
-2.281404733657837,
-0.7204325199127197,
-0.4904792904853821,
6.815380573272705,
1.813057541847229,
-1.1320096254348755,
4.4263224601745605,
-2.864811897277832,
1.0625264644622803,
-10.943633079528809,
4.... |
[H+:17].[H+:41].[H:16][C-:12]1[C:13]([C:8](=[C:9]([C:10]([C:11]1([H:18])[H:19])([H:20])[H:21])[H:22])[C:7]([H:23])([H:24])[C:5]([H:6])([H:25])[N:3]([H:4])[C:2](=[O:1])[C:26]([H:27])([H:28])[C:29]([H:44])([H:45])[N:30]2[C:39]3=[C:34]([C:35](=[C:36]([C-:37]=[C:38]3[H:40])[H:42])[H:43])[O:33][C:31]2=[O:32])([H:14])[H:15] | [
-2.048830986022949,
-1.0178519487380981,
1.9383569955825806,
-1.5013309717178345,
-1.7815229892730713,
1.0079740285873413,
-1.9876550436019897,
-1.799286961555481,
-0.2612980008125305,
-1.563217043876648,
-2.4496281147003174,
-0.9434109926223755,
-3.2847421169281006,
-1.3475550413131714,
... | [
-648682.625
] | [
61.15330123901367,
-69.83348846435547,
-84.51566314697266,
-123.33627319335938,
85.72612762451172,
38.40882110595703,
-24.869468688964844,
-44.18904495239258,
-31.521812438964844,
9.873194694519043,
13.23345947265625,
23.118572235107422,
11.873661994934082,
92.64680480957031,
195.0345306... |
[H+:45].[H:40][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:41])[O:13][C:11]([H:12])([H:42])[C:10]([H:43])([H:44])[C-:5]([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[H:20])[O:21][C:22]([H:37])([H:38])[C:23](=[O:24])[N:25]([H:36])[c:26]2[c:31]([c:30]([n:29][c:28]([c:27]2[H:35])[H:34])[H:33])[H:32])[H:39] | [
4.244556903839111,
1.2977290153503418,
1.8166970014572144,
4.985921859741211,
1.3271429538726807,
2.6084349155426025,
4.175253868103027,
0.34548699855804443,
1.4571000337600708,
3.294325113296509,
1.7234220504760742,
1.949051022529602,
4.881464004516602,
1.850275993347168,
0.414786994457... | [
-648595.6875
] | [
41.60396957397461,
32.229881286621094,
-67.55282592773438,
-5.967087268829346,
9.126245498657227,
2.0362942218780518,
-20.305774688720703,
-76.89412689208984,
4.649445533752441,
-25.873306274414062,
12.41081714630127,
17.950387954711914,
-66.81702423095703,
173.41221618652344,
189.122879... |
[H:40][c:35]1[c:36]([c:37]([c:32]([c:33]([c:34]1[H:41])[H:42])[C:6]2=[C:7]([N:8]([C:2](=[N:3][C:4]2=[O:5])[C:1]([H:43])([H:44])[H:45])[C:9]([H:10])([H:11])[C:12]([H:13])([H:27])[C:14]([H:15])([H:26])[C:16]([H:17])([H:25])[C:18]([H:23])([H:24])[C:19](=[O:20])[O:21][H:22])[C:28]([H:29])([H:30])[H:31])[H:38])[H:39] | [
2.3049399852752686,
1.8954600095748901,
-2.1910459995269775,
1.1836739778518677,
1.2748650312423706,
-1.4201749563217163,
0.6328740119934082,
0.2315399944782257,
-1.9143919944763184,
-0.3865230083465576,
-0.4217590093612671,
-1.271878957748413,
-0.614791989326477,
-1.6044089794158936,
-1... | [
-649086.875
] | [
0.9643594622612,
1.7497868537902832,
-0.009804368019104004,
2.400925874710083,
-0.24207469820976257,
1.9598443508148193,
1.8056508302688599,
-6.942014694213867,
-16.799606323242188,
1.804741382598877,
11.218778610229492,
9.664794921875,
-4.785953521728516,
-4.25016975402832,
-1.854159235... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[C:17]([H:33])([H:34])[C:18](=[O:19])[N:20]([H:32])/[N:21]=[C:22](\[H:31])/[C:23]2=[C:24]([C:25](=[C:26]([O:27]2)[H:28])[H:29])[H:30])[H:35])[H:36])[O:5][C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-5.1098151206970215,
-3.3121070861816406,
0.2352830022573471,
-6.002591133117676,
-2.270488977432251,
-0.43052801489830017,
-5.308505058288574,
-0.9242159724235535,
-0.6319860219955444,
-5.055319786071777,
-0.1845420002937317,
0.6842989921569824,
-4.511966228485107,
1.1030189990997314,
0... | [
-649027.125
] | [
-4.995213985443115,
2.089035987854004,
-1.3388938903808594,
5.533735752105713,
1.4850547313690186,
-0.811606764793396,
-2.0474469661712646,
2.520210027694702,
5.232468605041504,
-2.839380979537964,
-8.714700698852539,
-4.3821330070495605,
3.1192216873168945,
6.005701065063477,
-1.1285969... |
[H:25][c:21]1[c:20]([c:19]([c:18]2[c:23]([c:22]1[H:24])[C:15](=[C:16]([N:17]2[H:28])[H:29])[C:14]([H:30])([H:31])[C:11]([H:12])([H:13])[N:9]([H:10])[C:7](=[O:8])[C@:6]3([C@:5]([C:35]([C:34]([C:33]([C:32]3([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:45])[C:2](=[O:1])[O:3][H:4])[H:44])[H:27])[H:26] | [
0.18863500654697418,
2.081679105758667,
1.4597389698028564,
0.671658992767334,
1.7052860260009766,
0.42280200123786926,
0.10857400298118591,
1.9659299850463867,
-0.7608910202980042,
-0.7497950196266174,
2.4134719371795654,
-0.6395180225372314,
1.9637629985809326,
0.9328439831733704,
0.31... | [
-649105.625
] | [
0.5578280091285706,
3.6378238201141357,
7.225339412689209,
-0.3910719156265259,
-0.695232629776001,
6.374704837799072,
1.2442748546600342,
1.7300204038619995,
-12.513697624206543,
2.6655075550079346,
-3.203984022140503,
4.3947319984436035,
-2.044431447982788,
2.922776222229004,
-3.064621... |
[H:25][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:26])[H:27])/[C:16](=[C:15](\[H:29])/[C:13](=[O:14])[N:12]2[C@:11]([C:33]([C:31]([C:30]2([H:37])[H:38])([H:32])[H:36])([H:34])[H:35])([H:39])[C:9](=[O:10])[N:8]([H:40])[C:6](=[O:7])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])/[H:28])[H:23])[H:24] | [
-3.7910239696502686,
-3.556771993637085,
-0.5648599863052368,
-3.770648956298828,
-4.039850234985352,
-1.5384180545806885,
-3.00014591217041,
-3.9761009216308594,
0.05187100172042847,
-4.743825912475586,
-3.7654120922088623,
-0.08470699936151505,
-3.600369930267334,
-2.0511720180511475,
... | [
-649084.5625
] | [
0.6871014833450317,
5.336940765380859,
2.378925323486328,
0.3088482618331909,
-0.7291495203971863,
-2.3852338790893555,
0.755493700504303,
-2.7233033180236816,
1.332448959350586,
-1.3113532066345215,
-1.9437776803970337,
0.6088823676109314,
-1.8638497591018677,
-8.622366905212402,
-2.308... |
[H+:38].[H:28][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:29])[H:30])[C:15]2=[N:14][C:13](=[C:12]([C:17](=[O:18])[N:16]2[H:19])[C:11]([H:35])([H:36])[C:9](=[O:10])[O:8][C:5]([H:6])([H:7])[C-:4]([H:37])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:31]([H:32])([H:33])[H:34])[H:26])[H:27] | [
7.767449855804443,
2.3379440307617188,
-0.768733024597168,
6.813391208648682,
1.4962329864501953,
-0.13970999419689178,
5.459362030029297,
1.7093579769134521,
-0.8504379987716675,
4.22914981842041,
0.8830779790878296,
-0.09563499689102173,
4.3482279777526855,
-0.7814220190048218,
-0.2164... | [
-648684.9375
] | [
-58.23259735107422,
47.37051773071289,
-118.03726196289062,
-135.3851318359375,
89.8956527709961,
78.31819152832031,
-67.39290618896484,
-0.9628487229347229,
147.38299560546875,
-2.2180593013763428,
18.8159122467041,
16.98522186279297,
29.292339324951172,
185.76902770996094,
387.42120361... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14](=[O:15])[N:16]([H:38])[N:17]2[C:18](=[O:19])[C@@:20]3([C@:27]([C:28]2=[O:29])([C:24]([C:23]([C:22]([C:21]3([H:35])[H:36])([H:33])[H:34])([H:31])[H:32])([H:25])[H:26])[H:30])[H:37])[H:39])[H:40])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:12] | [
-3.864353895187378,
-1.6714750528335571,
0.7042949795722961,
-4.686244964599609,
-2.3739540576934814,
0.5857070088386536,
-2.938944101333618,
-2.234924077987671,
0.8044490218162537,
-4.023077964782715,
-1.1105870008468628,
1.6215349435806274,
-3.794666051864624,
-0.7336210012435913,
-0.5... | [
-649088.625
] | [
0.6580998301506042,
0.3135227859020233,
-6.1250834465026855,
-2.0267508029937744,
-2.04594087600708,
0.9778268337249756,
1.8970705270767212,
-1.9479386806488037,
1.5296841859817505,
-0.48200780153274536,
1.2795056104660034,
3.1647725105285645,
-3.4028356075286865,
0.53855961561203,
3.419... |
[H:28][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:29])[H:30])[C:15]2=[N:14][C:13](=[C:12]([C:17](=[O:18])[N:16]2[H:19])[C:11]([H:35])([H:36])[C:9](=[O:10])[O:8][C:5]([H:6])([H:7])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:31]([H:32])([H:33])[H:34])[H:26])[H:27] | [
0.37143799662590027,
3.280879020690918,
-0.3389509916305542,
1.4161330461502075,
3.7221200466156006,
0.6792259812355042,
2.191343069076538,
2.5395259857177734,
1.2630970478057861,
3.289577007293701,
2.0388550758361816,
0.32666999101638794,
3.9616639614105225,
0.7791020274162292,
0.865176... | [
-649093
] | [
3.6778547763824463,
4.562994480133057,
1.2818844318389893,
-2.4991273880004883,
-4.70608377456665,
3.3130974769592285,
2.9858522415161133,
5.198337078094482,
-5.108898639678955,
-2.9117016792297363,
-8.538900375366211,
7.081245422363281,
11.024809837341309,
9.945279121398926,
-6.36906623... |
[H:14][c:6]1[c:7]([c:8]([c:9]2[c:4]([c:5]1[H:15])[C:3](=[C:2]([N:10]2[H:11])[C:1]([H:43])([H:44])[H:45])[C:16](=[O:17])[C:18]([H:41])([H:42])[N+:19](=[C:26]([H:27])[H:28])[C:20]([H:39])([H:40])[C:21]([H:22])([H:23])[C:24]3([O:36][C:34]([C:32]([O:31]3)([H:33])[H:38])([H:35])[H:37])[C-:25]([H:29])[H:30])[H:12])[H:13] | [
-1.3349590301513672,
-2.7775349617004395,
-1.0507769584655762,
-1.977215051651001,
-1.5852669477462769,
-0.6741780042648315,
-1.6258219480514526,
-0.4365040063858032,
0.13824500143527985,
-2.845412015914917,
0.35724198818206787,
0.12090200185775757,
-3.1319420337677,
1.4252959489822388,
... | [
-648701.4375
] | [
-124.20315551757812,
-87.78041076660156,
-65.0976333618164,
-88.25633239746094,
106.26329803466797,
26.88722801208496,
-142.43592834472656,
-101.35001373291016,
-107.06078338623047,
-5.710801601409912,
-169.74732971191406,
-135.1744842529297,
-53.101688385009766,
301.72784423828125,
178.... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[C:17]([H:33])([H:34])[C:18](=[O:19])[N:20]([H:32])/[N:21]=[C:22](\[H:31])/[C:23]2=[C:24]([C:25](=[C:26]([O:27]2)[H:28])[H:29])[H:30])[H:35])[H:36])[O:5][C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-4.121013164520264,
-0.3038559854030609,
2.3716959953308105,
-3.8862249851226807,
-0.8581079840660095,
0.9724599719047546,
-2.926032066345215,
-2.0444729328155518,
0.9891909956932068,
-2.6622729301452637,
-2.5723819732666016,
-0.42313098907470703,
-1.9973249435424805,
-1.6388700008392334,
... | [
-649030.5625
] | [
-1.215752363204956,
-0.67079758644104,
-6.561969757080078,
3.7570273876190186,
-1.9786040782928467,
4.723771572113037,
-2.0776522159576416,
4.220958232879639,
-12.06147289276123,
-2.0868172645568848,
-7.151495933532715,
9.690619468688965,
3.4706552028656006,
5.045914173126221,
-3.5935323... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[C:23]([H:38])([H:39])[N:21]([H:22])[C:20]([H:40])([H:41])[c:7]2[c:6]([c:5]([c:4]([c:9]([c:8]2[H:19])[O:10][C:11]([H:17])([H:18])[C:12](=[O:13])[N:14]([H:15])[H:16])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42])[H:31])[H:32] | [
3.130373954772949,
2.6826720237731934,
0.9891480207443237,
4.149991035461426,
3.1859190464019775,
0.614391028881073,
3.3092689514160156,
1.5259089469909668,
0.23455600440502167,
2.200795888900757,
0.49201500415802,
0.4149569869041443,
1.04796302318573,
0.5780109763145447,
1.0724949836730... | [
-648493.6875
] | [
-6.936513423919678,
62.009552001953125,
-89.23157501220703,
-55.563140869140625,
-4.99869441986084,
40.14190673828125,
-93.21712493896484,
-82.42536163330078,
11.772160530090332,
43.95246505737305,
44.004947662353516,
-29.941314697265625,
-67.45297241210938,
147.53797912597656,
131.75425... |
[H+:25].[H+:42].[H:27][C-:21]1[C+:22]([C-:23]2[C+:18]([C-:19]([C+:20]1[C:28]([H:29])([H:30])[H:31])[H:32])[C-:17]([C+:16]([N-:24]2)[C+:14]([N:13]3[C:12]([C:9]([C+:8]([C:35]([C:34]3([H:38])[H:39])([H:36])[H:37])[C-:6]([O-:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:10])[H:11])([H:40])[H:41])[O-:15])[H:33]... | [
-6.075109958648682,
-2.510673999786377,
-0.9286569952964783,
-6.19539213180542,
-1.2076799869537354,
-0.2799549996852875,
-7.053671836853027,
-1.1692190170288086,
0.3609449863433838,
-6.427590847015381,
-0.4122219979763031,
-1.0178170204162598,
-5.218801021575928,
-1.0660560131072998,
0.... | [
-648641.3125
] | [
-120.41763305664062,
87.604736328125,
-183.80886840820312,
-223.7901153564453,
-20.070392608642578,
-142.27088928222656,
-24.441394805908203,
-8.053130149841309,
8.90898323059082,
14.429778099060059,
-4.761569499969482,
3.4617092609405518,
126.43328857421875,
-20.273862838745117,
276.925... |
[H+:41].[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:18]2=[C:19]([N:13]([C:14](=[N:15][C:16]2=[O:17])[C:35]([H:36])([H:37])[H:38])[C:12]([H:39])([H:40])[C:9]([H:10])([H:11])[C-:8]([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:20]([H:21])([H:22])[H:23])[H:30])[H:31] | [
3.0645759105682373,
3.6596009731292725,
-0.8109859824180603,
3.8868091106414795,
2.6502909660339355,
-0.014627000316977501,
3.4765748977661133,
2.739867925643921,
0.9756410121917725,
4.85709810256958,
2.8558459281921387,
0.03765299916267395,
3.6100070476531982,
1.1786810159683228,
-0.736... | [
-648636.375
] | [
-60.16439437866211,
-92.28670501708984,
-88.41511535644531,
-148.7679443359375,
-24.259586334228516,
-31.797954559326172,
-0.5641472339630127,
-29.814414978027344,
14.886527061462402,
95.55216217041016,
7.679847717285156,
-9.115987777709961,
38.54081726074219,
112.81436157226562,
100.419... |
[H:36][c:23]1[c:22]([c:21]([c:26]([c:25]([c:24]1[C:32]([H:33])([H:34])[H:35])[C:28]([H:29])([H:30])[H:31])[H:27])[N:20]([H:38])[C:18](=[O:19])[C:10]2=[C:11]([N:12]([C:8](=[C:9]2[C:39]([H:40])([H:41])[H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:13])[C:14]([H:15])([H:16])[H:17])[H:37] | [
-6.232761859893799,
-2.0646190643310547,
-1.268543004989624,
-5.545467853546143,
-2.143481969833374,
0.08747900277376175,
-5.336852073669434,
-3.179095983505249,
0.3646019995212555,
-6.1681108474731445,
-1.6694639921188354,
0.8534500002861023,
-4.2708539962768555,
-1.5030189752578735,
0.... | [
-649099.5
] | [
6.924539089202881,
2.2454090118408203,
6.418844699859619,
-14.220781326293945,
-2.234060764312744,
-0.3512413799762726,
-0.3138986825942993,
3.348468065261841,
0.13439027965068817,
2.9338505268096924,
-3.7388687133789062,
-1.7329647541046143,
8.426253318786621,
4.350584030151367,
-0.6885... |
[H:17][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[H:16])[N:9]([H:35])[C:7](=[O:8])[C:6]([H:43])([C:36]([H:41])([H:42])[C:37]([H:38])([H:39])[H:40])[C:3]([H:4])([H:5])[C:1]([H:2])([H:44])[H:45])[H:34])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:32])([H:33])[C:24]2=[C:25]([C:26](=[C:27]([O:28]2)[H:29])[H:30])[H:31])[H:18] | [
-5.1180009841918945,
-2.7110660076141357,
-1.3715319633483887,
-4.320077896118164,
-2.2115230560302734,
-2.1229679584503174,
-5.494161128997803,
-1.6686890125274658,
-0.3960689902305603,
-6.315330982208252,
-2.3039910793304443,
0.24860799312591553,
-6.123610019683838,
-1.0866550207138062,
... | [
-648630.25
] | [
13.391541481018066,
-40.13862228393555,
-112.34770965576172,
-36.87754821777344,
-32.991275787353516,
33.9964485168457,
-176.61021423339844,
-144.63201904296875,
5.9831976890563965,
28.266597747802734,
33.950111389160156,
-23.97552490234375,
-7.153721332550049,
55.33481979370117,
-0.8823... |
[H:17][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[H:16])[N:9]([H:35])[C:7](=[O:8])[C:6]([H:43])([C:36]([H:41])([H:42])[C:37]([H:38])([H:39])[H:40])[C:3]([H:4])([H:5])[C:1]([H:2])([H:44])[H:45])[H:34])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:32])([H:33])[C:24]2=[C:25]([C:26](=[C:27]([O:28]2)[H:29])[H:30])[H:31])[H:18] | [
-4.781236171722412,
1.2483190298080444,
2.322896957397461,
-5.262963771820068,
1.3629870414733887,
3.2909679412841797,
-5.761843204498291,
0.6621149778366089,
1.3132380247116089,
-6.640507221221924,
1.3054139614105225,
1.254241943359375,
-6.082389831542969,
-0.3265640139579773,
1.6462899... | [
-649076
] | [
-5.144819736480713,
-2.5076615810394287,
-0.7252457737922668,
0.9417529702186584,
0.910402238368988,
2.657119035720825,
4.872111797332764,
4.040485858917236,
-1.1873435974121094,
-1.3407106399536133,
-1.236252784729004,
-0.6119381785392761,
-1.9465264081954956,
-0.45427975058555603,
-1.3... |
[H+:34].[H:12][c:11]1[c:10]([c:9]([c:8]([c:7]([c:6]1[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:40])[H:39])[N:14]([H:38])[C:15](=[O:16])[C:17]([H:18])([H:19])[C:20]([H:36])([H:37])[C:21](=[O:22])[N:23]([H:24])/[C:25](=[C:26]/2\[C-:27]([C:28](=[C:29]([O:30]2)[H:31])[H:32])[H:33])/[H:35])[H:13] | [
-6.258473873138428,
-1.3875499963760376,
1.1002659797668457,
-7.106616973876953,
-1.913957953453064,
0.9023190140724182,
-5.467824935913086,
-1.9459749460220337,
1.531304955482483,
-6.414669990539551,
-0.5207229852676392,
1.5795120000839233,
-5.716066837310791,
-1.2057850360870361,
-0.51... | [
-648611.875
] | [
55.07889175415039,
-36.58518981933594,
-106.27960968017578,
-59.14302062988281,
-40.441017150878906,
9.258177757263184,
8.783193588256836,
-17.5371150970459,
18.85878562927246,
-12.773114204406738,
73.68850708007812,
34.85453414916992,
-59.99324035644531,
279.0408630371094,
198.947723388... |
[H+:27].[H:26][C:24]1=[C-:23][C:22](=[C:21]([C:20]2=[C:25]1[C:17](=[C:18]([N:19]2[H:30])[H:31])[C:16]([H:32])([H:33])[C:14](=[O:15])[O:13][C:11]([H:12])([H:34])[C:9](=[O:10])[N:8]3[C:35]([C:37]([C:5]([C:6]([C:7]3([H:41])[H:42])([H:43])[H:44])([H:45])[C:1]([H:2])([H:3])[H:4])([H:38])[H:39])([H:36])[H:40])[H:29])[H:28] | [
-5.725325107574463,
-2.0202229022979736,
1.2339470386505127,
-5.8657917976379395,
-2.997515916824341,
0.7127419710159302,
-4.8537211418151855,
-2.0750861167907715,
1.8830130100250244,
-6.612476825714111,
-1.6566439867019653,
1.6025420427322388,
-5.251222133636475,
-1.238232970237732,
-0.... | [
-648650.9375
] | [
67.99752044677734,
-59.37339401245117,
-117.20315551757812,
-8.61514663696289,
-4.671119689941406,
33.931705474853516,
-9.209887504577637,
0.06356000900268555,
8.141557693481445,
-40.49446487426758,
20.618501663208008,
23.30440902709961,
-87.48080444335938,
140.9492950439453,
90.80870819... |
[H+:19].[H+:24].[H:18][C:14]1=[C-:13][C:12](=[C:11]([C:10]2=[C:15]1[C:16](=[N+:7]([C:8]2=[O:9])[C:6]([H:22])([H:23])/[C:5](=[C:3](\[N:2]([C:26]3([C:31]([C:30]([C:29]([C:28]([C:27]3([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])([H:32])[H:33])[H:42])[C:1]([H:43])([H:44])[H:45])/[O-:4])/[H:25])[O-:17])[H:21]... | [
-0.6199830174446106,
-0.5869860053062439,
1.8361870050430298,
-1.2272770404815674,
-0.962024986743927,
0.5434809923171997,
-1.0337519645690918,
-2.02253794670105,
-0.1578570008277893,
-1.8595050573349,
-2.486140012741089,
-1.07464599609375,
0.0294560007750988,
-3.1583659648895264,
0.0887... | [
-648664.125
] | [
-37.148193359375,
12.613849639892578,
-75.09048461914062,
-62.58803939819336,
75.35313415527344,
14.429069519042969,
-77.6471176147461,
-160.51992797851562,
-89.145751953125,
53.82073974609375,
60.67692565917969,
55.8741455078125,
121.72150421142578,
553.6715087890625,
318.0209655761719,... |
[H:15][c:11]1[c:10]([c:9]([c:8]2=[N+:7]([C:6](=[C:5]=[c:13]2[c:12]1[H:14])[H:40])[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:26])([H:39])/[C:27](=[O+:36]\[C:34]([H:35])([H:37])[C:31]([H:32])([H:33])[C-:28]([H:29])[H:30])/[H:38])[H:17])[H:16].[H:43][C:1]([H:44])([H:45])[C:2]([H:41])([H:42])[C-:3]=[O:4] | [
0.9075919985771179,
3.5816590785980225,
-0.942205011844635,
2.431550979614258,
3.024259090423584,
-1.1699600219726562,
2.6853930950164795,
2.041826009750366,
-0.15735499560832977,
3.1870241165161133,
2.156766891479492,
0.8693100214004517,
1.9932819604873657,
0.45902499556541443,
-0.57089... | [
-648657.6875
] | [
-53.638587951660156,
-47.96119689941406,
-158.02084350585938,
-95.25288391113281,
95.12609100341797,
140.4772186279297,
-79.54364013671875,
-121.07115936279297,
-70.12693786621094,
47.70906066894531,
17.580322265625,
86.48663330078125,
136.38583374023438,
113.05613708496094,
158.57164001... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N+:23](=[C:25]([H:26])[H:39])[H:24])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16].[H:38][C-:27]1[C:28]([C:31]([C:34]([O:36]1)([H:35])[H:37])([H:32])[H:33])([H:29])[H:30] | [
-4.638401985168457,
-0.17668099701404572,
-0.5045340061187744,
-3.6472489833831787,
-1.2964019775390625,
-0.032993998378515244,
-2.337799072265625,
-1.2836780548095703,
-0.8213589787483215,
-2.1644699573516846,
-2.393141031265259,
-1.4798879623413086,
-1.5605239868164062,
-0.41355299949645... | [
-648607.6875
] | [
-88.72794342041016,
-109.9300308227539,
-56.06423568725586,
-82.03815460205078,
13.142851829528809,
107.85799407958984,
-342.73858642578125,
-475.5265808105469,
-20.537761688232422,
-0.9652737379074097,
59.00188446044922,
29.89144515991211,
87.85004425048828,
353.3587341308594,
202.11836... |
[H+:7].[H:33][c:21]1[c:22]([c:23]2[c:24]([c:25]([c:20]1[C:18](=[O:19])[N:17]([H:34])/[N:16]=[C:15]\3/[C:9](=[C:10]([C:11]([C:14]3([H:35])[H:36])([H:12])[H:13])[H:37])[C:8]([H:38])([H:39])[C-:5]([H:6])[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:1]([H:2])([H:44])[H:45])[H:26])[O:27][C:28]([O:29]2)([H:30])[H:31])[H:32] | [
-1.725242018699646,
-4.420050144195557,
0.799140989780426,
-2.468808889389038,
-4.0672760009765625,
1.2912869453430176,
-0.44035300612449646,
-3.3660531044006348,
0.792153000831604,
0.6599519848823547,
-3.9890079498291016,
-0.003986000083386898,
1.8867850303649902,
-3.2836549282073975,
0... | [
-648500.6875
] | [
103.61015319824219,
-73.56892395019531,
-162.7233123779297,
-110.11935424804688,
55.536685943603516,
82.63424682617188,
-131.34519958496094,
-29.428150177001953,
52.86440658569336,
0.38229092955589294,
116.48028564453125,
158.00344848632812,
-145.65701293945312,
225.9109649658203,
201.84... |
[H:27][c:21]1[c:22]([c:23]2[c:18]([c:19]([c:20]1[C:28]([H:29])([H:30])[H:31])[H:32])[C:17](=[C:16]([N:24]2[H:25])[C:14](=[O:15])[N:13]3[C:12]([C:9]([C:8]([C:35]([C:34]3([H:38])[H:39])([H:36])[H:37])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])([H:10])[H:11])([H:40])[H:41])[H:33])[H:26] | [
7.107107162475586,
1.5672810077667236,
0.034860000014305115,
6.244146823883057,
0.6387090086936951,
-0.8066369891166687,
6.841462135314941,
-0.15878699719905853,
-1.2531399726867676,
5.731443881988525,
1.2059890031814575,
-1.5903209447860718,
5.267704963684082,
-0.03272499889135361,
-0.0... | [
-649094.25
] | [
-7.4183220863342285,
-5.825224876403809,
-1.545487642288208,
6.531030178070068,
9.350057601928711,
-5.992686748504639,
-2.4889955520629883,
2.022369146347046,
0.6326639652252197,
2.2906055450439453,
-3.7282118797302246,
1.626769781112671,
1.9217569828033447,
-6.697493553161621,
2.3796985... |
[H:40][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:41])[O:13][C:11]([H:12])([H:42])[C:10]([H:43])([H:44])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[H:20])[O:21][C:22]([H:37])([H:38])[C:23](=[O:24])[N:25]([H:36])[c:26]2[c:31]([c:30]([n:29][c:28]([c:27]2[H:35])[H:34])[H:33])[H:32])[H:39] | [
-6.820718765258789,
-0.41819098591804504,
1.2525889873504639,
-7.507266998291016,
-0.17122800648212433,
2.0588719844818115,
-6.3440937995910645,
-1.3676389455795288,
1.4868650436401367,
-7.396450996398926,
-0.5396230220794678,
0.3381829857826233,
-5.76895809173584,
0.6778709888458252,
1.... | [
-649060.8125
] | [
1.7015938758850098,
6.849989891052246,
-1.6464259624481201,
-2.2554802894592285,
-0.6874489188194275,
2.1617672443389893,
1.0973219871520996,
-3.353658437728882,
0.8232799768447876,
-2.0212769508361816,
-1.5675095319747925,
-1.955365538597107,
2.5862364768981934,
-5.928045272827148,
0.00... |
[H:40][c:5]1[c:4]([c:3]([c:2]([c:7]([c:6]1[H:39])[C:8]2=[N:9][C:10](=[C:11]([O:12]2)[C:13]([H:14])([H:15])[H:16])[C:17]([H:37])([H:38])[N:18]3[C:19]([C:20]([C:23]([C:28]([C:29]3([H:30])[H:31])([H:32])[H:33])([H:34])[C:24](=[O:25])[O:26][H:27])([H:21])[H:22])([H:35])[H:36])[C:1]([H:43])([H:44])[H:45])[H:42])[H:41] | [
-3.407033920288086,
-2.254641056060791,
1.0504120588302612,
-4.278653144836426,
-1.3232200145721436,
0.2761650085449219,
-5.579504013061523,
-1.6892139911651611,
-0.04216499999165535,
-6.416626930236816,
-0.8522250056266785,
-0.7580320239067078,
-5.958507061004639,
0.3865619897842407,
-1... | [
-649073.5
] | [
-0.9928594827651978,
-3.7358853816986084,
1.533273696899414,
2.0770106315612793,
2.967574119567871,
-0.6694137454032898,
-1.5167089700698853,
0.8360074162483215,
-0.9941686391830444,
-0.5202683210372925,
0.4557477831840515,
-0.43843716382980347,
-2.0538170337677,
0.18143299221992493,
-0.... |
[H:33][c:21]1[c:22]([c:23]2[c:24]([c:25]([c:20]1[C:18](=[O:19])[N:17]([H:34])[N:16]=[C:15]3[C:9](=[C:10]([C:11]([C:14]3([H:35])[H:36])([H:12])[H:13])[H:37])[C:8]([H:38])([H:39])[C:5]([H:6])([H:7])[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:1]([H:2])([H:44])[H:45])[H:26])[O:27][C:28]([O:29]2)([H:30])[H:31])[H:32] | [
-0.978797972202301,
-3.054975986480713,
2.404539108276367,
0.14010000228881836,
-3.409885883331299,
2.492065906524658,
-1.2059680223464966,
-3.002502918243408,
0.8071449995040894,
-2.736726999282837,
-2.6564109325408936,
0.5346670150756836,
-3.0625510215759277,
-2.6739659309387207,
-1.08... | [
-648610.6875
] | [
-5.939097881317139,
-28.341442108154297,
-38.55949020385742,
-52.16135025024414,
23.173980712890625,
14.65472412109375,
-413.2102355957031,
-555.28564453125,
270.5059814453125,
-25.598342895507812,
20.537240982055664,
28.582942962646484,
-150.46005249023438,
341.2317810058594,
164.007919... |
[H:18][c:17]1[c:16]([c:15]([c:14]([c:13]([c:12]1[C@:11]2([C:4](=[C:5]([N:6]([C:7](=[O:8])[N:9]2[H:10])[H:38])[C:39]([H:40])([H:41])[H:42])[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:37])[H:36])[H:35])[O:20][C:21]3([C:28]([C:26]([C:25]([C:23]3([H:24])[H:34])([H:32])[H:33])([H:27])[H:31])([H:29])[H:30])[H:22])[H:19] | [
-3.7289180755615234,
-2.6493120193481445,
-0.8963389992713928,
-3.3403780460357666,
-1.9023109674453735,
0.36482200026512146,
-3.473543882369995,
-2.4353280067443848,
1.451272964477539,
-2.883713960647583,
-0.5233460068702698,
0.2036210000514984,
-3.0120599269866943,
0.3982419967651367,
... | [
-649078.625
] | [
-2.254913330078125,
-4.159452438354492,
5.535160064697266,
-2.9353623390197754,
-2.3358705043792725,
-1.1398953199386597,
1.0873361825942993,
-4.654797077178955,
0.027712637558579445,
0.40770187973976135,
12.448750495910645,
2.6657469272613525,
-3.7567806243896484,
-12.63439655303955,
-6... |
[H:30][c:25]1[c:26]([c:27]([c:22]([c:23]([c:24]1[H:31])[H:32])[C:21]([H:33])([H:34])[N:16]([C:17]([H:18])([H:19])[H:20])[C:15]([H:35])([H:36])[C:13]([H:14])([H:37])[N:11]([H:12])[C:9](=[O:10])[C:8]2=[C:7]([O:6][C:4](=[O:5])[C:3](=[C:2]2[C:1]([H:43])([H:44])[H:45])[H:42])[C:38]([H:39])([H:40])[H:41])[H:28])[H:29] | [
-2.7678000926971436,
-0.904312014579773,
2.425373077392578,
-3.1821579933166504,
-0.6728209853172302,
0.9546539783477783,
-4.138944149017334,
-1.365846037864685,
0.39519500732421875,
-4.780642032623291,
-1.2664539813995361,
-0.9201380014419556,
-5.639720916748047,
-2.080169916152954,
-1.... | [
-648612.875
] | [
-133.6821746826172,
0.7112910151481628,
-33.859867095947266,
-11.07150936126709,
4.606748580932617,
15.138383865356445,
-128.92843627929688,
-148.22381591796875,
69.99763488769531,
-107.72201538085938,
-156.53582763671875,
-43.96857833862305,
113.43142700195312,
100.987548828125,
107.884... |
[H:12][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:14])[N:3]([H:15])[C:2](=[O:1])[O:16][C@@:17]2([C:35]([C@@:32]3([C@@:33]4([C@:21]([C:18]2([H:19])[H:20])([C:23]([C:26]([N:27]4[C:28](=[O:29])[C:30]([C:31]3([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:24])[H:25])[H:22])[H:34])[H:38])([H:36])[H:37])[H:45])[H:10])[H:1... | [
-1.225085973739624,
-0.7615389823913574,
-0.20497700572013855,
-1.5363609790802002,
0.370481014251709,
0.05743499845266342,
-2.7932560443878174,
0.8797799944877625,
0.15891799330711365,
-4.020226001739502,
0.23065100610256195,
-0.010432000271975994,
-4.116977214813232,
-1.120147943496704,
... | [
-649104.5625
] | [
0.780758798122406,
-7.039408206939697,
-2.1561119556427,
2.867860794067383,
6.177967548370361,
1.3383638858795166,
-0.8230428099632263,
12.8394136428833,
3.13816499710083,
-3.657405376434326,
-6.3427228927612305,
-1.3860682249069214,
3.978638172149658,
-1.6591901779174805,
-0.33498257398... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[C:23]([H:38])([H:39])[N:21]([H:22])[C:20]([H:40])([H:41])[c:7]2[c:6]([c:5]([c:4]([c:9]([c:8]2[H:19])[O:10][C:11]([H:17])([H:18])[C:12](=[O:13])[N:14]([H:15])[H:16])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42])[H:31])[H:32] | [
-2.596764087677002,
-3.1675310134887695,
1.5428420305252075,
-2.2472949028015137,
-4.133909225463867,
1.1675779819488525,
-2.440995931625366,
-2.15408992767334,
0.5804470181465149,
-1.1787580251693726,
-1.9004709720611572,
0.10418099910020828,
-0.019432999193668365,
-2.5138280391693115,
... | [
-649057.4375
] | [
-0.47564706206321716,
-3.812840461730957,
4.566990375518799,
0.09536847472190857,
0.861208438873291,
0.25919556617736816,
4.250044345855713,
4.882325172424316,
-7.7294697761535645,
-3.7801971435546875,
4.737166404724121,
-2.442319393157959,
-6.258942604064941,
-1.0309172868728638,
1.7514... |
[H:12][c:9]1[c:10]([c:5]([c:6]([c:7]([c:8]1[C:13](=[O:14])[C:15]2=[N:16][C:17]3=[C:18]([N:19]2[O:20][H:21])[C:22]([C:24]([C:25]([C:26]([C:28]3([H:29])[H:30])([H:27])[H:31])([H:32])[H:33])([H:34])[H:35])([H:23])[H:36])[H:37])[H:38])[O:4][C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:11] | [
6.604506969451904,
1.4954279661178589,
1.5152720212936401,
5.619690895080566,
2.104943037033081,
0.5254480242729187,
5.60221004486084,
1.3263070583343506,
-0.7926160097122192,
5.171722888946533,
-0.010941999964416027,
-0.6306380033493042,
3.8599390983581543,
-0.2917200028896332,
-0.46049... | [
-649036.25
] | [
-4.111289978027344,
2.3180274963378906,
-1.5966167449951172,
2.074991226196289,
-8.942582130432129,
-3.449303150177002,
0.3567590117454529,
14.44336986541748,
1.5520097017288208,
-2.7909293174743652,
-7.789838790893555,
1.498082160949707,
-5.9372968673706055,
-3.7937605381011963,
0.81988... |
[H:15][c:14]1[c:13]([c:12]2[c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[C:37]([H:42])([H:43])[C:38]([H:39])([H:40])[H:41])[H:36])[C@:31]3([C:29](=[C:28]([C:27]([C@:25]3([C@:19]([N:17]2[H:18])([H:24])[C:20](=[O:21])[O:22][H:23])[H:26])([H:34])[H:35])[H:33])[H:30])[H:32])[H:16] | [
-2.9512600898742676,
-1.9776790142059326,
-0.7207199931144714,
-1.8602910041809082,
-1.8407200574874878,
-0.3814049959182739,
-3.4837939739227295,
-2.3387041091918945,
-0.08049699664115906,
-2.86081600189209,
-2.693221092224121,
-1.673658013343811,
-3.551521062850952,
-0.8217859864234924,
... | [
-648630.5
] | [
169.8653106689453,
33.7303352355957,
-244.08180236816406,
-42.5164680480957,
4.916728496551514,
-11.949670791625977,
-139.84739685058594,
-97.4632339477539,
168.3406524658203,
1.6172654628753662,
10.407878875732422,
52.101531982421875,
-141.7522430419922,
13.97317123413086,
170.094009399... |
[H+:37].[H:42][c:6]1[c:5]([c:4]([c:9]([c:8]([c:7]1[C:20]([H:40])([H:41])[N:21]([H:22])[C:23]([H:38])([H:39])/[C:24](=[C:25]\2/[C-:26]([C:27](=[C:28]([C:29](=[C:30]2[H:31])[H:32])[H:33])[H:34])[H:35])/[H:36])[H:19])[O:10][C:11]([H:17])([H:18])[C:12](=[O:13])[N:14]([H:15])[H:16])[O:3][C:1]([H:2])([H:44])[H:45])[H:43] | [
3.8340299129486084,
2.5619089603424072,
-0.9527289867401123,
3.969428062438965,
1.833693027496338,
-1.8629839420318604,
2.6259849071502686,
2.8769009113311768,
-0.6107079982757568,
1.8960230350494385,
1.827599048614502,
0.17502599954605103,
0.8489739894866943,
2.1880979537963867,
0.85416... | [
-648618.75
] | [
85.09268188476562,
14.021456718444824,
-136.55955505371094,
-14.960326194763184,
21.953847885131836,
28.515230178833008,
-171.38739013671875,
-56.65443420410156,
85.5204849243164,
44.0933952331543,
97.3601303100586,
-82.42758178710938,
-142.29769897460938,
133.16314697265625,
139.9601440... |
[H:9][c:6]1[c:7]([c:2]([c:3]([c:4]2[c:5]1[C:10](=[C:11]([C:12](=[O:13])[O:14]2)[H:15])[C:16]([H:37])([H:38])[N:17]3[C:18]([C:19]([C:22]([C:28]([C:29]3([H:30])[H:31])([H:32])[H:33])([H:34])[C:23](=[O:24])[N:25]([H:26])[H:27])([H:20])[H:21])([H:35])[H:36])[C:39]([H:40])([H:41])[H:42])[C:1]([H:43])([H:44])[H:45])[H:8] | [
-6.281680107116699,
-1.6504839658737183,
0.08764299750328064,
-4.84063196182251,
-1.2505580186843872,
0.064021997153759,
-4.486084938049316,
0.0935870036482811,
0.012284000404179096,
-3.1266140937805176,
0.43589699268341064,
-0.008667999878525734,
-2.1184639930725098,
-0.5422459840774536,
... | [
-649086.4375
] | [
0.517207682132721,
0.8323432207107544,
-0.025853270664811134,
6.88347864151001,
0.07461067289113998,
-0.052965883165597916,
6.331469535827637,
4.0383219718933105,
-0.1968201994895935,
-2.681607484817505,
-21.167844772338867,
0.8760466575622559,
-10.868617057800293,
4.468671798706055,
-0.... |
[H:16][c:13]1[c:14]([c:4]([c:5]([c:6]2[c:12]1[C:11](=[C:10]([C:8](=[O:9])[N:7]2[H:42])[C:18]([H:19])([H:20])[C:21]([H:40])([H:41])[N:22]([H:39])[C:23](=[O:24])[C:25]3([C:32]([C:31]([C:30]([C:27]3([H:28])[H:29])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])[H:26])[H:17])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:15] | [
6.475637912750244,
2.3771610260009766,
-0.6340370178222656,
7.514933109283447,
2.620767116546631,
-0.8470010161399841,
6.428356170654297,
0.9739440083503723,
-0.5242220163345337,
5.241948127746582,
0.3767569959163666,
-0.26593899726867676,
4.0403032302856445,
1.0410699844360352,
-0.08839... | [
-649092.625
] | [
-0.03373660892248154,
6.113951206207275,
-0.43100208044052124,
-2.1508493423461914,
0.6642281413078308,
0.38195177912712097,
-1.9055266380310059,
-7.795592308044434,
0.9446724653244019,
-5.77349328994751,
-3.3327677249908447,
1.2475417852401733,
6.476909637451172,
4.844710826873779,
-1.4... |
[H:18][c:17]1[c:16]([c:15]([c:14]([c:13]([c:12]1[C@:11]2([C:4](=[C:5]([N:6]([C:7](=[O:8])[N:9]2[H:10])[H:38])[C:39]([H:40])([H:41])[H:42])[C:2](=[O:3])[C:1]([H:43])([H:44])[H:45])[H:37])[H:36])[H:35])[O:20][C:21]([H:22])([C:23]([H:24])([H:34])[C-:25]([H:32])[H:33])[C:28]([H:29])([H:30])[C+:26]([H:27])[H:31])[H:19] | [
3.092219114303589,
3.106339931488037,
0.9326909780502319,
2.869450092315674,
2.15674090385437,
-0.29221001267433167,
2.4365479946136475,
2.704745054244995,
-1.360245943069458,
2.9374430179595947,
0.6875190138816833,
-0.1393740028142929,
3.656114101409912,
-0.1237730011343956,
0.644910991... | [
-648673.125
] | [
-208.81979370117188,
-45.84891128540039,
-28.481403350830078,
-34.828643798828125,
67.28473663330078,
-30.15914535522461,
35.75273513793945,
-50.465999603271484,
74.4648208618164,
-10.392041206359863,
7.232664108276367,
-32.61732482910156,
20.874292373657227,
183.72137451171875,
94.70369... |
[H:23][c:17]1[c:18]([c:19]([c:20]2[c:15]([c:16]1[H:24])[C:14](=[C:13]([N:12]2[C:11]([H:36])([H:37])[C:9](=[O:10])[N:8]([H:38])[C:7]([H:39])([H:40])[C:5]([H:6])([H:41])[C:4]([H:42])([H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:35])[C:25](=[O:26])[C:27]3([C:29]([C:28]3([H:32])[H:33])([H:30])[H:31])[H:34])[H:21])[H:22] | [
-1.104138970375061,
-3.8554270267486572,
-0.6689059734344482,
-1.3607879877090454,
-4.791323184967041,
-0.17765399813652039,
-2.264019012451172,
-3.0658299922943115,
-0.6567400097846985,
-2.082218885421753,
-1.806272029876709,
-1.2576709985733032,
-3.3757519721984863,
-1.0127259492874146,
... | [
-649051.6875
] | [
2.53231143951416,
0.13278350234031677,
-0.2806435227394104,
2.125694513320923,
-1.0851945877075195,
-0.34118324518203735,
-5.718587398529053,
2.2543323040008545,
0.6629534363746643,
-3.1862406730651855,
3.320460081100464,
0.19565217196941376,
8.066664695739746,
-1.0978307723999023,
-3.10... |
[H:17][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[H:16])[N:9]([H:35])[C:7](=[O:8])[C:6]([H:43])([C:36]([H:41])([H:42])[C:37]([H:38])([H:39])[H:40])[C:3]([H:4])([H:5])[C:1]([H:2])([H:44])[H:45])[H:34])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:32])([H:33])[C:24]2=[C:25]([C:26](=[C:27]([O:28]2)[H:29])[H:30])[H:31])[H:18] | [
-6.763463020324707,
-0.5558720231056213,
-2.0021519660949707,
-6.194355010986328,
-1.113083004951477,
-2.7436881065368652,
-5.82950496673584,
0.15915000438690186,
-1.033959984779358,
-6.40910005569458,
0.6925619840621948,
-0.2791619896888733,
-5.248801231384277,
0.9015079736709595,
-1.58... | [
-649075.9375
] | [
2.3977088928222656,
3.057321786880493,
3.5325939655303955,
0.31726640462875366,
-1.8505010604858398,
-2.567814826965332,
1.444331169128418,
-3.768904447555542,
-2.913259983062744,
1.5588340759277344,
1.6424225568771362,
0.7535513043403625,
-0.8652864694595337,
1.5996452569961548,
0.94955... |
[H+:14].[H:41][c:37]1[c:36]([c:35]([c:34]2[c:39]([c:38]1[H:40])[N:30]([C:31](=[O:32])[O:33]2)[C:29]([H:44])([H:45])[C:26]([H:27])([H:28])[C:2](=[O:1])[N:3]([H:4])[C:5]([H:6])([H:25])[C:7]([H:23])([H:24])[C:8]3=[C:13]([C:12]([C:11]([C:10]([C-:9]3[H:22])([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:15])[H:43])[H:42] | [
-0.4432550072669983,
-1.5737799406051636,
2.2782249450683594,
-0.5820810198783875,
-2.0560081005096436,
1.098086953163147,
0.35301199555397034,
-2.114466905593872,
0.11247900128364563,
-0.024963000789284706,
-2.4690940380096436,
-0.8303170204162598,
1.5651910305023193,
-1.877074956893921,
... | [
-648695.125
] | [
16.211715698242188,
-37.583030700683594,
-90.35771179199219,
-42.709739685058594,
37.682151794433594,
68.06866455078125,
-317.495361328125,
-147.3328094482422,
-70.20726013183594,
7.082539081573486,
19.995676040649414,
43.78923797607422,
98.1211166381836,
203.56285095214844,
259.83563232... |
[H:8][c:7]1[c:6]([c:5]2[c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[C:12](=[C:11]([N:10]2[H:41])[H:40])[C:13](=[O:14])[C:15]([H:38])([H:39])[N:16]3[C:17]([C:18]([C:21]4([C:22]([C:23]3([H:24])[H:25])([H:26])[H:27])[O:33][C:31]([C:29]([O:28]4)([H:30])[H:35])([H:32])[H:34])([H:19])[H:20])([H:36])[H:37])[H:9] | [
-4.635223865509033,
-2.5304250717163086,
-1.7357079982757568,
-4.175492763519287,
-1.543267011642456,
-0.7045680284500122,
-3.117461919784546,
-0.6932950019836426,
-0.9611600041389465,
-2.7253289222717285,
0.2110150009393692,
0.021963000297546387,
-3.4061219692230225,
0.24134600162506104,
... | [
-649058.125
] | [
-0.5227715969085693,
-0.08603250235319138,
0.6680073738098145,
2.489070415496826,
0.8257452845573425,
-2.256324529647827,
-3.618234157562256,
-3.3366644382476807,
-0.004995863884687424,
-2.5438969135284424,
3.069338798522949,
10.271820068359375,
-0.5922891497612,
-8.607693672180176,
-15.... |
[H:33][c:28]1[c:29]([c:30]([c:25]([c:26]([c:27]1[H:34])[H:35])[C:24]([H:36])([H:37])[C:23]([H:38])([H:39])[N:21]([H:22])[C:20]([H:40])([H:41])[c:7]2[c:6]([c:5]([c:4]([c:9]([c:8]2[H:19])[O:10][C:11]([H:17])([H:18])[C:12](=[O:13])[N:14]([H:15])[H:16])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42])[H:31])[H:32] | [
-5.858482837677002,
-2.3635470867156982,
0.5349050164222717,
-5.893712043762207,
-2.690040111541748,
-0.5928249955177307,
-4.956320762634277,
-1.1169650554656982,
0.5121080279350281,
-3.7675819396972656,
-1.3105130195617676,
0.07831799983978271,
-3.206768035888672,
-2.562587022781372,
-0... | [
-648586.375
] | [
-78.8396987915039,
193.26370239257812,
-172.48162841796875,
-8.727472305297852,
17.545610427856445,
43.82496643066406,
-150.0198516845703,
-80.05110168457031,
53.260040283203125,
57.22496795654297,
-33.18510437011719,
-66.10643005371094,
-171.2936553955078,
142.63072204589844,
109.580589... |
[H+:27].[H:26][C:20]1=[C-:19][C:18]2=[C:23]([C:22](=[C:21]1[H:25])[H:24])[C:15](=[C:16]([N:17]2[H:28])[H:29])[C:14]([H:30])([H:31])[C:11]([H:12])([H:13])[N:9]([H:10])[C:7](=[O:8])[C@:6]3([C@:5]([C:35]([C:34]([C:33]([C:32]3([H:42])[H:43])([H:40])[H:41])([H:38])[H:39])([H:36])[H:37])([H:45])[C:2](=[O:1])[O:3][H:4])[H:44] | [
2.202224016189575,
0.4604719877243042,
2.882375955581665,
1.5049749612808228,
0.012884999625384808,
2.014672040939331,
0.19664600491523743,
0.04368500038981438,
2.2817020416259766,
-0.07152699679136276,
0.26277199387550354,
3.175257921218872,
1.6868220567703247,
-0.6997920274734497,
0.49... | [
-648720.75
] | [
42.207252502441406,
-10.293463706970215,
-25.33563232421875,
-34.04060363769531,
-10.116616249084473,
12.584440231323242,
-57.679569244384766,
-23.106718063354492,
-34.39448165893555,
15.445194244384766,
9.66038990020752,
11.277371406555176,
-50.14716339111328,
103.01347351074219,
100.61... |
[H+:7].[H+:27].[H+:35].[H:26][C:25]1=[C-:24][C:23](=[C:22]([C:21](=[C:20]1[C:15]2=[N+:16]([C:17](=[O:18])/[C:12](=[C:11](\[H:36])/[C:9](=[O:10])[O:8][C-:5]([H:6])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])/[C-:13]=[N:14]2)[H:19])[H:30])[H:29])[H:28].[H:32][C-:31]([H:33])[... | [
-7.821115016937256,
-1.3529479503631592,
0.49691200256347656,
-6.9138970375061035,
-0.21786600351333618,
-0.19536300003528595,
-5.583911895751953,
-0.6108819842338562,
-0.7982810139656067,
-4.879471778869629,
0.3676080107688904,
-1.4846429824829102,
-4.289146900177002,
1.2112120389938354,
... | [
-648744
] | [
-88.79646301269531,
14.256284713745117,
-137.16146850585938,
-98.10885620117188,
50.152042388916016,
88.463134765625,
-146.66192626953125,
-81.90016174316406,
33.31927490234375,
-218.58392333984375,
101.22364807128906,
-64.50090026855469,
-75.07096099853516,
211.32644653320312,
171.07691... |
[H:12][c:11]1[c:10]([c:9]([c:8]([c:7]([c:6]1[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:40])[H:39])[N:14]([H:38])[C:15](=[O:16])[C:17]([H:18])([H:19])[C:20]([H:36])([H:37])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:34])([H:35])[C:26]2=[C:27]([C:28](=[C:29]([O:30]2)[H:31])[H:32])[H:33])[H:13] | [
-5.180620193481445,
-1.5888489484786987,
0.5175939798355103,
-4.89033317565918,
-2.2162039279937744,
1.357496976852417,
-6.236248970031738,
-1.3445980548858643,
0.6155409812927246,
-5.0433549880981445,
-2.158255100250244,
-0.39817801117897034,
-4.339676856994629,
-0.3101150095462799,
0.4... | [
-649082.375
] | [
1.0342434644699097,
5.309688091278076,
3.6322765350341797,
-0.23628433048725128,
-2.3661599159240723,
1.146182656288147,
-3.223841905593872,
-0.5704889893531799,
-0.33157217502593994,
0.13906478881835938,
-2.1050291061401367,
-2.68354868888855,
-2.160940647125244,
-1.9627176523208618,
-3... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:3](=[C:4]([C:5](=[O:6])[O:7]2)[N:18]([H:41])[C:19](=[O:20])[C:21]3([C:30]([C:29]([C:24]([C:23]([C:22]3([H:38])[H:39])([H:36])[H:37])([H:35])[C:25]([H:26])([H:27])[H:28])([H:33])[H:34])([H:31])[H:32])[H:40])[N:2]([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16] | [
-2.4894700050354004,
-3.1075050830841064,
0.5742769837379456,
-1.5865310430526733,
-2.116034984588623,
0.0504550002515316,
-1.7505710124969482,
-0.7823169827461243,
0.019812000915408134,
-0.6607990264892578,
0.07693900167942047,
0.018950000405311584,
-0.8105679750442505,
1.5061039924621582... | [
-649090
] | [
-6.848858833312988,
-3.119675874710083,
-0.09064890444278717,
6.892297744750977,
0.1607285588979721,
-4.393101692199707,
16.47209930419922,
7.171533584594727,
0.7704480886459351,
-15.672985076904297,
-5.421363830566406,
-1.5471999645233154,
13.559507369995117,
-0.46282002329826355,
-0.65... |
[H+:18].[H:41][c:37]1[c:36]([c:35]([c:34]2[c:39]([c:38]1[H:40])[N:30]([C:31](=[O:32])[O:33]2)[C:29]([H:44])([H:45])[C:26]([H:27])([H:28])[C:2](=[O:1])[N+:3](=[C:5]([H:6])[H:25])[H:4])[H:43])[H:42].[H:19][C-:11]1[C:10]([C:9](=[C:8]([C:13]([C:12]1([H:16])[H:17])([H:14])[H:15])[C-:7]([H:23])[H:24])[H:22])([H:20])[H:21] | [
-1.8414340019226074,
-0.4852910041809082,
-1.8764610290527344,
-1.205517053604126,
0.24063299596309662,
-1.1616679430007935,
-1.6686480045318604,
1.562973976135254,
-0.8573139905929565,
-1.3292380571365356,
1.9400019645690918,
-0.1008479967713356,
-3.120292901992798,
1.7412840127944946,
... | [
-648734.375
] | [
2.0174789428710938,
-14.181365013122559,
-14.488479614257812,
-53.96079635620117,
58.22990798950195,
19.318565368652344,
-97.09420776367188,
-135.6161346435547,
-185.90908813476562,
35.8089485168457,
68.24706268310547,
116.96208190917969,
35.807865142822266,
139.90086364746094,
138.32254... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:26])([H:39])[C@:27]3([C:28]([C:31]([C:34]([O:36]3)([H:35])[H:37])([H:32])[H:33])([H:29])[H:30])[H:38])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16] | [
-1.0734410285949707,
-3.7146220207214355,
1.8536369800567627,
-0.6303960084915161,
-3.372231960296631,
0.4307140111923218,
-1.6187089681625366,
-2.415107011795044,
-0.21187999844551086,
-2.4378650188446045,
-2.799621105194092,
-1.0235780477523804,
-1.5220470428466797,
-1.0231519937515259,
... | [
-649075.9375
] | [
1.9543421268463135,
-0.12601956725120544,
-1.709825873374939,
-4.9130449295043945,
-3.597226142883301,
-1.0270466804504395,
12.133986473083496,
-9.611331939697266,
2.236531972885132,
-2.277092933654785,
1.7724146842956543,
0.4439358115196228,
-0.5167381167411804,
11.695558547973633,
2.38... |
[H:24][c:23]1[c:22]([c:21]([c:20]([c:19]([c:18]1[C:17](=[C:16]([H:33])[C:14]2=[N:15][N:9]([C:10](=[O:11])[C:12]([C:13]2([H:34])[H:35])([H:36])[H:37])[C@:8]([H:42])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:38]([H:39])([H:40])[H:41])[H:32])[H:31])[H:30])[C:26]([H:27])([H:28])[H:29])[H:25] | [
-5.411263942718506,
-3.730747938156128,
0.33041098713874817,
-4.2870049476623535,
-2.789746046066284,
0.83610999584198,
-3.408355951309204,
-3.229001998901367,
1.1966259479522705,
-4.81154203414917,
-2.226332902908325,
1.6339410543441772,
-3.983649969100952,
-2.060091018676758,
-0.341219... | [
-648738.625
] | [
-29.682859420776367,
-44.017738342285156,
-33.42572021484375,
-116.18928527832031,
-40.54514694213867,
-13.408757209777832,
22.769521713256836,
-23.305343627929688,
14.737495422363281,
21.62091636657715,
6.920359134674072,
-11.64712905883789,
44.36725616455078,
76.6902084350586,
77.64532... |
[H:8][c:7]1[c:6]([c:5]2[c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[C:12](=[C:11]([N:10]2[H:41])[H:40])[C:13](=[O:14])[C:15]([H:38])([H:39])[N:16]3[C:17]([C:18]([C:21]4([C:22]([C:23]3([H:24])[H:25])([H:26])[H:27])[O:33][C:31]([C:29]([O:28]4)([H:30])[H:35])([H:32])[H:34])([H:19])[H:20])([H:36])[H:37])[H:9] | [
-5.6798200607299805,
-2.544840097427368,
0.36629098653793335,
-4.942203044891357,
-1.2432969808578491,
0.25803500413894653,
-3.6038219928741455,
-1.214136004447937,
-0.08268100023269653,
-2.958120107650757,
0.01547200046479702,
-0.1753319948911667,
-3.674276113510132,
1.2037049531936646,
... | [
-649052.5
] | [
-0.5280461311340332,
0.7044121026992798,
0.09838045388460159,
2.452300548553467,
-1.8314709663391113,
-0.6008982062339783,
-4.365690231323242,
-0.5225367546081543,
1.1171809434890747,
-1.6198351383209229,
10.362076759338379,
1.1796144247055054,
-3.5317795276641846,
-17.152978897094727,
-... |
[H:28][c:23]1[c:24]([c:25]([c:20]([c:21]([c:22]1[H:29])[H:30])[C:15]2=[N:14][C:13](=[C:12]([C:17](=[O:18])[N:16]2[H:19])[C:11]([H:35])([H:36])[C:9](=[O:10])[O:8][C:5]([H:6])([H:7])[C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[C:31]([H:32])([H:33])[H:34])[H:26])[H:27] | [
-7.332973003387451,
-1.6504520177841187,
-1.0664429664611816,
-6.359774112701416,
-1.4563549757003784,
0.09069599956274033,
-5.862626075744629,
-0.016712000593543053,
0.2309969961643219,
-5.064942836761475,
0.5084599852561951,
-0.9639089703559875,
-3.7407009601593018,
-0.22277900576591492,... | [
-649091.1875
] | [
3.990332841873169,
-1.7773809432983398,
4.270008563995361,
-2.4557666778564453,
4.921131134033203,
-0.14301712810993195,
1.3645906448364258,
-2.973299264907837,
-2.6291916370391846,
5.878248691558838,
-2.8693394660949707,
7.417104244232178,
-7.382736682891846,
6.567306995391846,
-13.4188... |
[H+:37].[H:40][c:16]1[c:17]([c:18]([c:19]([c:14]([c:15]1[H:41])[O:13][C:11]([H:12])([H:42])[C:10]([H:43])([H:44])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:6]([H:7])([H:8])[H:9])[H:20])[O:21][C-:22]([H:38])[C:23](=[O:24])[N:25]([H:36])[c:26]2[c:31]([c:30]([n:29][c:28]([c:27]2[H:35])[H:34])[H:33])[H:32])[H:39] | [
-4.087256908416748,
-0.2315250039100647,
0.5074160099029541,
-4.165113925933838,
-0.05599600076675415,
1.4756159782409668,
-3.0153489112854004,
-0.6327729821205139,
0.2931329905986786,
-4.845500946044922,
-0.9500160217285156,
0.03616299852728844,
-4.165116786956787,
0.9010459780693054,
-... | [
-648649
] | [
46.03606414794922,
-82.77433013916016,
-198.9318389892578,
-20.394248962402344,
31.435829162597656,
94.61957550048828,
-42.65119171142578,
-3.786961078643799,
18.723596572875977,
25.046966552734375,
3.6487178802490234,
36.13187026977539,
-33.579532623291016,
122.7254409790039,
231.530883... |
[H+:11].[H+:40].[H:12][C:9]1=[C-:10][C:5](=[C:6]([C:7](=[C:8]1[C:13](=[O:14])[C:15]\2=[N+:16]=[C:17]=[C:18](/[N+:19]2=[O+:20]/[H:21])[C:22]([H:23])([H:36])[C-:24]([H:34])[H:35])[H:37])[H:38])[O:4][C-:3]([H:39])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45].[H:29][C-:28]([H:30])[C:26]([H:27])([H:31])[C-:25]([H:32])[H:... | [
-7.853303909301758,
-0.4095979928970337,
-0.5978080034255981,
-6.375888824462891,
0.21607500314712524,
-0.8432409763336182,
-5.883368015289307,
0.9155219793319702,
0.4543290138244629,
-4.731690883636475,
1.4317289590835571,
0.33179500699043274,
-3.6254940032958984,
0.554889976978302,
0.1... | [
-648547.875
] | [
-22.6705322265625,
101.87977600097656,
-152.04925537109375,
-105.98649597167969,
17.327816009521484,
79.73385620117188,
-205.62278747558594,
-66.7500991821289,
67.55949401855469,
121.52430725097656,
31.540569305419922,
-16.387866973876953,
12.978982925415039,
138.94320678710938,
45.43072... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[C:10]([H:38])([H:39])[N:11]([H:37])[C:12](=[O:13])[C:14]2=[C:15]([C:16](=[C:17]([N:18]2[H:19])[H:20])[C:21](=[O:22])[C:23]([H:34])([H:35])[C:24]([H:33])([C:25]([H:26])([H:27])[H:28])[C:29]([H:30])([H:31])[H:32])[H:36])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42] | [
-1.5455180406570435,
-0.6558550000190735,
2.5318191051483154,
-0.6741780042648315,
-0.020068999379873276,
2.8660640716552734,
-1.8871099948883057,
0.09497299790382385,
1.264104962348938,
-2.993117094039917,
-0.5866760015487671,
0.530381977558136,
-3.6189498901367188,
-1.9542649984359741,
... | [
-648546.125
] | [
-23.37102699279785,
51.38209915161133,
-22.71613121032715,
-29.511499404907227,
-24.7130126953125,
9.96174144744873,
-84.80083465576172,
-70.72151184082031,
0.19306707382202148,
-24.145431518554688,
-22.821290969848633,
-45.60941696166992,
148.87408447265625,
121.11721801757812,
150.1572... |
[H:8][c:7]1[c:6]([c:5]2[c:4]([c:3]([c:2]1[C:1]([H:43])([H:44])[H:45])[H:42])[C:12](=[C:11]([N:10]2[H:41])[H:40])[C:13](=[O:14])[C:15]([H:38])([H:39])[N:16]3[C:17]([C:18]([C:21]4([C:22]([C:23]3([H:24])[H:25])([H:26])[H:27])[O:33][C:31]([C:29]([O:28]4)([H:30])[H:35])([H:32])[H:34])([H:19])[H:20])([H:36])[H:37])[H:9] | [
3.2983529567718506,
3.3371400833129883,
-0.8435890078544617,
3.3932809829711914,
1.922950029373169,
-0.35093599557876587,
2.39739990234375,
1.0092359781265259,
-0.6336560249328613,
2.5052170753479004,
-0.2959800064563751,
-0.1583459973335266,
3.6572349071502686,
-0.6562989950180054,
0.57... | [
-649050.4375
] | [
1.0816514492034912,
-0.47332876920700073,
0.40980908274650574,
-4.050265312194824,
0.07500317692756653,
-3.0338876247406006,
6.229159355163574,
4.121606826782227,
1.8135117292404175,
8.463849067687988,
-5.228957176208496,
6.1899800300598145,
-4.919488906860352,
13.526444435119629,
-6.871... |
[H:17][c:14]1[c:13]([c:12]([c:11]([c:10]([c:15]1[H:16])[N:9]([H:35])[C:7](=[O:8])[C:6]([H:43])([C:36]([H:41])([H:42])[C:37]([H:38])([H:39])[H:40])[C:3]([H:4])([H:5])[C:1]([H:2])([H:44])[H:45])[H:34])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:32])([H:33])[C:24]2=[C:25]([C:26](=[C:27]([O:28]2)[H:29])[H:30])[H:31])[H:18] | [
-5.937806129455566,
-1.653676986694336,
1.881358027458191,
-6.4811577796936035,
-2.314940929412842,
1.2122069597244263,
-4.492012023925781,
-1.47993004322052,
1.432289958000183,
-3.9909300804138184,
-2.448892116546631,
1.4078929424285889,
-3.9694600105285645,
-0.8579630255699158,
2.16516... | [
-649076.0625
] | [
5.161015510559082,
-0.696103036403656,
-0.7799939513206482,
-2.6973159313201904,
-1.4094550609588623,
-0.8285770416259766,
-4.174849033355713,
3.3099443912506104,
-0.3523240387439728,
2.446261167526245,
0.29820317029953003,
0.21307069063186646,
1.1076126098632812,
-1.5761091709136963,
0.... |
[H:41][c:7]1[c:6]([c:5]([c:4]([c:9]([c:8]1[H:40])[C:10]([H:38])([H:39])[N:11]([H:37])[C:12](=[O:13])[C:14]2=[C:15]([C:16](=[C:17]([N:18]2[H:19])[H:20])[C:21](=[O:22])[C:23]([H:34])([H:35])[C:24]([H:33])([C:25]([H:26])([H:27])[H:28])[C:29]([H:30])([H:31])[H:32])[H:36])[O:3][C:1]([H:2])([H:44])[H:45])[H:43])[H:42] | [
-6.547377109527588,
-0.7684119939804077,
-1.8824210166931152,
-6.723733901977539,
0.1661130040884018,
-2.424928903579712,
-5.25036096572876,
-0.816789984703064,
-1.3400460481643677,
-4.890096187591553,
0.1266079992055893,
-0.42056700587272644,
-5.721127033233643,
1.1453959941864014,
0.02... | [
-649073
] | [
-5.084921360015869,
-0.11954499036073685,
-2.5121819972991943,
0.14643585681915283,
-0.7605014443397522,
0.9626210331916809,
7.174386978149414,
1.5738987922668457,
5.3701958656311035,
3.1480844020843506,
2.2239623069763184,
2.9941577911376953,
-3.9730031490325928,
-4.103775501251221,
-5.... |
[H+:42].[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[C:17]([H:33])([H:34])[C:18](=[O:19])[N:20]([H:32])/[N:21]=[C:22](\[H:31])/[C:23]2=[C:24]([C:25](=[C:26]([O:27]2)[H:28])[H:29])[H:30])[H:35])[H:36])[O:5][C:4]([H:37])([H:38])[C:3]([H:39])([H:40])[C-:2]([H:41])[C:1]([H:43])([H:44])[H:45])[H:12] | [
-4.837467193603516,
-0.4883140027523041,
-1.4254369735717773,
-4.892996788024902,
-1.4349249601364136,
-0.3207069933414459,
-3.5520179271698,
-1.8063750267028809,
0.22991399466991425,
-2.8924660682678223,
-0.8050600290298462,
0.9342830181121826,
-1.701112985610962,
-1.3852670192718506,
1... | [
-648538.9375
] | [
-188.0696258544922,
-173.41062927246094,
-129.10047912597656,
-124.83846282958984,
1.2296620607376099,
92.5599365234375,
-270.3160095214844,
57.747291564941406,
290.3653869628906,
42.655765533447266,
-40.73415756225586,
20.252159118652344,
-213.8246612548828,
18.461990356445312,
186.5178... |
[H+:27].[H+:42].[H:43][C-:32]1[C:33]([C:34]([C:35]([C-:5]([C:6]1([H:44])[C:7](=[O:8])[N:9]([H:10])[C:11]([H:12])([H:13])[C:14]([H:30])([H:31])[C:15]2=[C:16]([N:17]([C:18]3=[C:23]2[C:22](=[C:21]([C:20](=[C-:19]3)[H:26])[H:25])[H:24])[H:28])[H:29])[H:45])([H:36])[H:37])([H:38])[H:39])([H:40])[H:41].[H:4][O+:3]=[C:2]=[O:1... | [
4.1494598388671875,
1.101768970489502,
0.022362999618053436,
3.4604759216308594,
0.5218350291252136,
0.6384789943695068,
3.4725899696350098,
0.7249209880828857,
1.9476109743118286,
3.997154951095581,
1.2874670028686523,
2.2221360206604004,
2.3261559009552,
-0.6701059937477112,
0.00036199... | [
-648776.5
] | [
188.32315063476562,
144.501953125,
-204.66073608398438,
-193.36012268066406,
-154.00592041015625,
115.19194030761719,
-228.2050323486328,
-239.28372192382812,
-34.06169128417969,
192.877685546875,
204.8747100830078,
81.6624984741211,
-73.28626251220703,
158.7489471435547,
151.26753234863... |
[H:12][c:11]1[c:10]([c:9]([c:8]([c:7]([c:6]1[C:5]([C:1]([H:2])([H:3])[H:4])([C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])[H:45])[H:37])[H:36])[N:14]([H:35])[C:15](=[O:16])[C:17]([H:18])([H:19])[C:20]([H:33])([H:34])[N:21]([H:32])[C:22](=[O:23])[C:24]2=[C:25]([C:26](=[C:27]([O:28]2)[H:29])[H:30])[H:31])[H:13] | [
-4.080042839050293,
-1.1922119855880737,
-0.20145300030708313,
-5.127383232116699,
-1.4845730066299438,
-0.16097000241279602,
-3.6552999019622803,
-1.5688040256500244,
-1.1278020143508911,
-3.5560851097106934,
-1.6596540212631226,
0.6298609972000122,
-3.952683925628662,
0.33493199944496155... | [
-649077.3125
] | [
-0.8617456555366516,
4.553558826446533,
0.45560431480407715,
-3.1121256351470947,
-1.4706517457962036,
-0.041072096675634384,
1.2072298526763916,
-1.9141167402267456,
-2.727423906326294,
1.062340259552002,
-1.806240200996399,
1.8345706462860107,
-4.031831741333008,
-1.0429877042770386,
0... |
[H+:40].[H:12][c:11]1[c:10]([c:9]2[c:4]([n:3][c:2]1[C:1]([H:43])([H:44])[H:45])[C:5](=[C:6]([C-:7]=[C:8]2[H:39])[H:41])[H:42])[C:13](=[O:14])[O:15][C:16]([H:17])([H:18])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C:26]([H:27])([H:28])[C:29]([H:38])([C:30]([H:31])([H:32])[H:33])[C:34]([H:35])([H:36])[H:37] | [
-2.18318510055542,
-3.928982973098755,
0.4180600047111511,
-2.298259973526001,
-2.4725589752197266,
0.13706399500370026,
-3.520242929458618,
-1.9299349784851074,
0.1420229971408844,
-3.863629102706909,
-0.7393850088119507,
-0.03434300050139427,
-5.23686408996582,
-0.4548499882221222,
-0.... | [
-648750.25
] | [
-85.2291259765625,
-20.245439529418945,
-99.66597747802734,
-131.52993774414062,
79.09691619873047,
37.0171012878418,
32.320499420166016,
-211.00291442871094,
34.07865905761719,
-51.78135299682617,
110.26605987548828,
-48.267860412597656,
-90.82928466796875,
76.08658599853516,
77.7656173... |
[H+:26].[H+:40].[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[C:12]([H:13])([H:14])[C-:15]([H:41])[N:16]([H:39])[C:17](=[O:18])[C:19]2=[C:20](/[C:21](=[C:29](\[C:31]([H:32])([H:33])[H:34])/[O-:30])/[C:22](=[C:25]([H:27])[H:28])[N:23]2[H:24])[C:35]([H:36])([H:37])[H:38])[H:42])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:10] | [
-5.876965045928955,
-2.7106730937957764,
0.32711100578308105,
-5.755971908569336,
-2.4742588996887207,
1.3058760166168213,
-4.514811992645264,
-2.410041093826294,
-0.38631701469421387,
-4.108335018157959,
-1.2701740264892578,
-0.40520501136779785,
-2.9099531173706055,
-1.264523983001709,
... | [
-648667.8125
] | [
-2.3027305603027344,
-10.824921607971191,
-127.29938507080078,
0.3529050946235657,
12.001757621765137,
64.93634033203125,
-162.1293182373047,
-216.175537109375,
52.88254928588867,
24.190805435180664,
174.5432586669922,
-23.801992416381836,
-148.0078582763672,
453.5533142089844,
177.64512... |
[H:15][c:14]1[c:13]([c:12]2[c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([C:5]([H:44])([H:45])[C:1]([H:2])([H:3])[H:4])[C:37]([H:42])([H:43])[C:38]([H:39])([H:40])[H:41])[H:36])[C@:31]3([C:29](=[C:28]([C:27]([C@:25]3([C@:19]([N:17]2[H:18])([H:24])[C:20](=[O:21])[O:22][H:23])[H:26])([H:34])[H:35])[H:33])[H:30])[H:32])[H:16] | [
-3.514328956604004,
-1.0323959589004517,
-2.1315159797668457,
-4.5420989990234375,
-0.7660319805145264,
-2.3664450645446777,
-2.860759973526001,
-0.24236099421977997,
-2.4927749633789062,
-3.266840934753418,
-1.9549599885940552,
-2.6499290466308594,
-3.3341269493103027,
-1.214735984802246,... | [
-649077.3125
] | [
0.26321905851364136,
-2.504809856414795,
6.232358932495117,
-2.5114586353302,
0.5514079928398132,
-1.2772822380065918,
1.3519083261489868,
1.3406524658203125,
-1.3497358560562134,
0.34337344765663147,
-2.1596932411193848,
-2.938303232192993,
3.7007079124450684,
-3.212329864501953,
-9.975... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:26])([H:39])[C@:27]3([C:28]([C:31]([C:34]([O:36]3)([H:35])[H:37])([H:32])[H:33])([H:29])[H:30])[H:38])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16] | [
-3.5565528869628906,
-2.5268239974975586,
1.5601210594177246,
-4.317622184753418,
-1.7203580141067505,
0.5069500207901001,
-3.799312114715576,
-0.29257500171661377,
0.4666849970817566,
-4.411097049713135,
0.6146439909934998,
0.9939820170402527,
-2.522953987121582,
-0.08803799748420715,
-... | [
-649077.875
] | [
-1.4922229051589966,
-0.42107200622558594,
-2.2253496646881104,
-2.0551559925079346,
2.831592321395874,
5.285959720611572,
-8.743793487548828,
-13.273059844970703,
-2.821995496749878,
2.145125389099121,
1.7144956588745117,
0.7289490699768066,
10.391546249389648,
3.625075101852417,
-5.044... |
[H:34][c:29]1[c:30]([c:31]([c:26]([c:27]([c:28]1[H:35])[H:36])[C:25]([H:37])([H:38])[N:20]([C:18](=[O:19])[C:10]2=[C:11]([N:12]([C:8](=[C:9]2[C:39]([H:40])([H:41])[H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[H:13])[C:14]([H:15])([H:16])[H:17])[C:21]([H:22])([H:23])[H:24])[H:32])[H:33] | [
-5.465115070343018,
-1.084967017173767,
1.3847730159759521,
-4.845263957977295,
-0.018269000574946404,
0.5017899870872498,
-4.889602184295654,
0.9683160185813904,
0.9783099889755249,
-5.360201835632324,
0.05098000168800354,
-0.4632749855518341,
-3.479836940765381,
-0.3608259856700897,
0.... | [
-649087.25
] | [
8.360638618469238,
4.680538654327393,
-5.424609661102295,
-12.722766876220703,
4.934311389923096,
0.10597919672727585,
-0.053523220121860504,
-3.036876916885376,
-2.774017333984375,
1.9220167398452759,
0.7543576955795288,
3.897534132003784,
7.256089687347412,
-4.671557426452637,
0.520624... |
[H:25][c:20]1[c:21]([c:22]([c:17]([c:18]([c:19]1[H:26])[H:27])[C:16](=[C:15]([H:29])[C:13](=[O:14])[N:12]2[C@:11]([C:33]([C:31]([C:30]2([H:37])[H:38])([H:32])[H:36])([H:34])[H:35])([H:39])[C:9](=[O:10])[N:8]([H:40])[C:6](=[O:7])[C:5]([H:45])([C:1]([H:2])([H:3])[H:4])[C:41]([H:42])([H:43])[H:44])[H:28])[H:23])[H:24] | [
-4.989937782287598,
-2.795999050140381,
-0.48370298743247986,
-5.003098011016846,
-3.2622809410095215,
-1.5514730215072632,
-4.301650047302246,
-3.372894048690796,
0.03684199973940849,
-5.966517925262451,
-2.700469970703125,
-0.14474399387836456,
-4.316516876220703,
-1.6234979629516602,
... | [
-648688.0625
] | [
8.582762718200684,
-85.40272521972656,
-124.8877182006836,
-16.87662696838379,
-9.514656066894531,
36.3546028137207,
11.3888521194458,
-34.52766799926758,
34.554283142089844,
-32.558475494384766,
4.803981781005859,
21.88456153869629,
-113.54387664794922,
100.4776840209961,
206.0858306884... |
[H:15][c:11]1[c:10]([c:9]([c:8]2[c:13]([c:12]1[H:14])[C:5](=[C:6]([N:7]2[C:18]([H:19])([H:20])[C:21](=[O:22])[N:23]([H:24])[C:25]([H:26])([H:39])[C-:27]([H:38])[O+:36]=[C:34]([H:35])[H:37])[H:40])[C:3](=[O:4])[C:2]([H:41])([H:42])[C:1]([H:43])([H:44])[H:45])[H:17])[H:16].[H:29][C:28](=[C:31]([H:32])[H:33])[H:30] | [
-5.156901836395264,
-2.141637086868286,
-1.2771379947662354,
-3.9217920303344727,
-1.8156050443649292,
-0.40502798557281494,
-3.257883071899414,
-0.38727501034736633,
-0.7747020125389099,
-3.729001998901367,
0.16489900648593903,
-1.712846040725708,
-2.2895190715789795,
-0.25557300448417664... | [
-648589.1875
] | [
-33.946868896484375,
14.070124626159668,
-48.35517883300781,
-272.4197998046875,
254.87425231933594,
1.822522759437561,
-241.2352294921875,
-190.0684051513672,
-108.39691162109375,
-9.419879913330078,
57.943382263183594,
-46.125267028808594,
280.43084716796875,
89.6055679321289,
234.2272... |
[H+:14].[H+:19].[H+:30].[H:31][C:24]1=[C-:25][C:26](=[C:27]([C:22](=[C:23]1[H:32])[C:21]([H:33])([H:34])[N:16]([C-:17]([H:18])[H:20])[C:15]([H:35])([H:36])[C-:13]([H:37])[N:11]([H:12])[C:9](=[O:10])[C:8]2=[C:7]([O:6][C:4](=[O:5])[C:3](=[C:2]2[C:1]([H:43])([H:44])[H:45])[H:42])[C:38]([H:39])([H:40])[H:41])[H:28])[H:29] | [
-1.0922019481658936,
-1.193727970123291,
2.347672939300537,
-1.7174979448318481,
-0.6424180269241333,
1.0806430578231812,
-2.7174019813537598,
-1.2254760265350342,
0.454816997051239,
-3.5584020614624023,
-0.8090199828147888,
-0.6570889949798584,
-4.458632946014404,
-1.5067030191421509,
-... | [
-648516.9375
] | [
-149.21658325195312,
-120.25105285644531,
-113.9007339477539,
-30.969614028930664,
25.1041259765625,
-5.378760814666748,
-105.49061584472656,
-156.5211639404297,
53.806861877441406,
-90.7976303100586,
-122.84264373779297,
-78.416015625,
121.26242065429688,
88.2853775024414,
109.026123046... |
[H+:36].[H:40][c:7]1[c:6]([c:5]([c:4]2[c:9]([c:8]1[H:39])[c:10]([c:11]([c:2]([n:3]2)[C:1]([H:43])([H:44])[H:45])[H:12])[C:13](=[O:14])[O:15][C:16]([H:17])([H:18])[C:19](=[O:20])[N:21]([H:22])[C:23]([H:24])([H:25])[C:26]([H:27])([H:28])[C@@:29]([H:38])([C-:34]([H:35])[H:37])[C:30]([H:31])([H:32])[H:33])[H:42])[H:41] | [
2.8410940170288086,
3.965864896774292,
-0.08639399707317352,
3.0074961185455322,
2.466187000274658,
-0.07915200293064117,
4.1447858810424805,
1.984442949295044,
-0.39271798729896545,
4.145121097564697,
0.5218170285224915,
-0.3053410053253174,
5.367045879364014,
-0.20019499957561493,
-0.7... | [
-648698.625
] | [
-146.2388916015625,
-55.248268127441406,
-79.81307983398438,
-145.9498748779297,
68.2381362915039,
31.018985748291016,
17.04534149169922,
-130.3313446044922,
8.018263816833496,
-29.221210479736328,
21.95986557006836,
-38.22898864746094,
-59.64437484741211,
151.82098388671875,
59.01401901... |
[H:43][c:9]1[c:8]([c:7]([c:6]([c:11]([c:10]1[H:42])[N:12]2[C:35]([C:33]([N:16]([C:15]([C:13]2([H:14])[H:41])([H:39])[H:40])[C:17](=[O:18])[C:19]3=[C:20]([O:21][C:22](=[C:23]3[H:24])[C:25]([H:26])([H:27])[H:28])[C:29]([H:30])([H:31])[H:32])([H:34])[H:38])([H:36])[H:37])[O:5][C:1]([H:2])([H:3])[H:4])[H:45])[H:44] | [
-3.350281000137329,
-3.2010440826416016,
0.5273489952087402,
-2.496623992919922,
-3.8452370166778564,
0.7350410223007202,
-3.8531088829040527,
-3.5513079166412354,
-0.38032200932502747,
-4.047745227813721,
-3.246742010116577,
1.3702969551086426,
-2.81666898727417,
-1.9123059511184692,
0.... | [
-649045.6875
] | [
-2.0331363677978516,
-4.907383918762207,
0.972209632396698,
-2.2046000957489014,
-0.14305388927459717,
-0.17621301114559174,
0.08313435316085815,
0.5188773274421692,
1.0833067893981934,
0.3160628080368042,
0.03211796283721924,
-1.1193699836730957,
-1.113904595375061,
12.229155540466309,
... |
[H+:36].[H:27][c:23]1[c:22]([c:21]([c:20]2[c:25]([c:24]1[H:26])[C:17](=[C:18]([N:19]2[H:30])[H:31])[C:16]([H:32])([H:33])[C:14](=[O:15])[O:13][C:11]([H:12])([H:34])[C:9](=[O:10])[N:8]3[C-:35]([C:37]([C@@:5]([C:6]([C:7]3([H:41])[H:42])([H:43])[H:44])([H:45])[C:1]([H:2])([H:3])[H:4])([H:38])[H:39])[H:40])[H:29])[H:28] | [
-7.086029052734375,
-1.1078519821166992,
-0.6982399821281433,
-6.690441131591797,
-1.0929720401763916,
-1.8337119817733765,
-7.3458380699157715,
-2.0142979621887207,
-0.5806609988212585,
-7.893661022186279,
-0.4320659935474396,
-0.663739025592804,
-5.926781177520752,
-0.9346280097961426,
... | [
-648698.0625
] | [
-13.271984100341797,
62.6118049621582,
-195.13243103027344,
-34.05438232421875,
-2.9037389755249023,
32.80146408081055,
-66.22758483886719,
-155.3286590576172,
17.67496109008789,
-13.28257942199707,
22.226205825805664,
12.579816818237305,
26.627803802490234,
211.3459930419922,
174.910736... |
[H:33][c:21]1[c:22]([c:23]2[c:24]([c:25]([c:20]1[C:18](=[O:19])[N:17]([H:34])/[N:16]=[C:15]\3/[C:9](=[C:10]([C:11]([C:14]3([H:35])[H:36])([H:12])[H:13])[H:37])[C:8]([H:38])([H:39])[C:5]([H:6])([H:7])[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:1]([H:2])([H:44])[H:45])[H:26])[O:27][C:28]([O:29]2)([H:30])[H:31])[H:32] | [
-5.179241180419922,
-3.003066062927246,
-2.208440065383911,
-4.373651027679443,
-3.223989963531494,
-2.905245065689087,
-4.648547172546387,
-2.9418540000915527,
-0.7815060019493103,
-3.5817439556121826,
-1.8620330095291138,
-0.6173809766769409,
-3.045275926589966,
-1.7990800142288208,
0.... | [
-649031.8125
] | [
-0.006740206852555275,
-2.036533832550049,
5.637139320373535,
1.2435053586959839,
-0.40308666229248047,
-2.8570010662078857,
2.710869789123535,
4.689223766326904,
-5.93147087097168,
-4.520487308502197,
-6.37678337097168,
7.867076873779297,
4.051609992980957,
4.882613182067871,
-6.0699295... |
[H:16][c:13]1[c:12]([c:11]([n:10][c:9]([c:14]1[H:15])[C:8]([H:19])([H:20])[N:6]([H:7])[C:4](=[O:5])[C:3]2=[C:2]([C:41](=[O:42])[O:40][C:21]23[C:30]([C:29]([C:24]([C:23]([C:22]3([H:38])[H:39])([H:36])[H:37])([H:35])[C:25]([H:26])([H:27])[H:28])([H:33])[H:34])([H:31])[H:32])[C:1]([H:43])([H:44])[H:45])[H:18])[H:17] | [
-1.000319004058838,
-2.5560600757598877,
-0.17204299569129944,
0.3154129981994629,
-1.8684589862823486,
-0.12461099773645401,
0.6521940231323242,
-0.5717560052871704,
-0.08929900079965591,
-0.24820999801158905,
0.6087629795074463,
-0.09272900223731995,
-0.09380900114774704,
1.5724450349807... | [
-649086.875
] | [
0.6108982563018799,
-0.41324204206466675,
0.8386126160621643,
2.418884038925171,
13.346380233764648,
1.012538194656372,
6.114953994750977,
-16.955219268798828,
3.878908395767212,
-3.4998536109924316,
-5.086823463439941,
-6.361128330230713,
0.4997287094593048,
4.678110122680664,
5.3846187... |
[H:32][c:27]1[c:28]([c:29]([c:24]([c:25]([c:26]1[H:33])[H:34])[C:18]2=[C:19]([N:13]([C:14](=[N:15][C:16]2=[O:17])[C:35]([H:36])([H:37])[H:38])[C:12]([H:39])([H:40])[C:9]([H:10])([H:11])[C:8]([H:41])([H:42])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:20]([H:21])([H:22])[H:23])[H:30])[H:31] | [
-7.3000640869140625,
-0.11751200258731842,
0.08672100305557251,
-6.019813060760498,
-0.730472981929779,
0.6330159902572632,
-5.565464973449707,
-1.389024019241333,
-0.11445300281047821,
-6.208442211151123,
-1.284490942955017,
1.5544919967651367,
-5.072923183441162,
0.2801240086555481,
0.... | [
-649077.625
] | [
9.143378257751465,
0.45266345143318176,
2.9772965908050537,
-7.541706562042236,
-8.089028358459473,
-7.4231767654418945,
-1.1891199350357056,
1.1358541250228882,
4.3266777992248535,
1.6729800701141357,
1.2562161684036255,
-2.7140586376190186,
-1.7495224475860596,
1.769216537475586,
9.144... |
[H:24][c:23]1[c:22]([c:21]([c:20]([c:19]([c:18]1/[C:17](=[C:16](\[H:33])/[C:14]2=[N:15][N:9]([C:10](=[O:11])[C:12]([C:13]2([H:34])[H:35])([H:36])[H:37])[C@:8]([H:42])([C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:43])([H:44])[H:45])[C:38]([H:39])([H:40])[H:41])/[H:32])[H:31])[H:30])[C:26]([H:27])([H:28])[H:29])[H:25] | [
-0.0910789966583252,
-3.389091968536377,
-0.8341109752655029,
-1.568142056465149,
-3.6784911155700684,
-0.6085479855537415,
-1.7150059938430786,
-4.6507368087768555,
-0.13404299318790436,
-2.1137421131134033,
-3.63726806640625,
-1.5565749406814575,
-2.1381421089172363,
-2.7279880046844482,... | [
-649050.4375
] | [
-8.893444061279297,
1.7835625410079956,
3.238626718521118,
4.544647216796875,
-4.627943992614746,
-10.172565460205078,
-0.6275269985198975,
2.860013008117676,
-1.480190396308899,
1.058214783668518,
-1.8395558595657349,
4.114719390869141,
-0.022294621914625168,
-3.6843056678771973,
8.6672... |
[H:34][c:19]1[c:20]([c:21]([c:22]2[c:17]([c:18]1[H:35])[C@:12]3([C:10](=[O:11])[N:9]([C:14](=[O:15])[N:13]3[H:16])[C:8]([H:36])([H:37])[C:6](=[O:7])[C:5]([C:1]([H:2])([H:3])[H:4])([C:38]([H:39])([H:40])[H:41])[C:42]([H:43])([H:44])[H:45])[C:25]([C:24]([C:23]2([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:32])[H:33] | [
-5.225726127624512,
-1.0010509490966797,
-0.49596598744392395,
-4.745203018188477,
-1.8771140575408936,
-0.9228309988975525,
-6.1700568199157715,
-1.2999060153961182,
-0.048229001462459564,
-5.426883220672607,
-0.2970060110092163,
-1.3001489639282227,
-4.316650867462158,
-0.360668003559112... | [
-649111.8125
] | [
5.487019062042236,
0.6668689846992493,
1.9033020734786987,
-0.42160919308662415,
-1.3152284622192383,
-1.2897950410842896,
-2.6271047592163086,
0.07714477181434631,
1.8423532247543335,
-1.2847825288772583,
0.8779534101486206,
-2.77847957611084,
-6.302517890930176,
-7.258427143096924,
-3.... |
[H+:17].[H:16][c:13]1[c:14]([c:4]([c:5]([c:6]2[c:12]1[C-:11]=[C:10]([C:8](=[O:9])[N:7]2[H:42])[C:18]([H:19])([H:20])[C:21]([H:40])([H:41])[N:22]([H:39])[C:23](=[O:24])[C:25]3([C:32]([C:31]([C:30]([C:27]3([H:28])[H:29])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])[H:26])[H:43])[O:3][C:1]([H:2])([H:44])[H:45])[H:15] | [
6.220049858093262,
1.3893539905548096,
-0.8264639973640442,
6.872529983520508,
0.4826819896697998,
-0.6137120127677917,
5.171803951263428,
1.664857029914856,
-0.1553879976272583,
4.097683906555176,
0.595687985420227,
-0.18315400183200836,
2.9529829025268555,
0.7064729928970337,
0.4800310... | [
-648571.8125
] | [
-41.81249237060547,
-199.84716796875,
-180.41639709472656,
-27.575969696044922,
11.341447830200195,
-1.7848254442214966,
-189.13436889648438,
-52.4045524597168,
101.49027252197266,
44.68407440185547,
133.04916381835938,
45.593875885009766,
-97.57402038574219,
149.5000457763672,
179.92018... |
[H:33][c:21]1[c:22]([c:23]2[c:24]([c:25]([c:20]1[C:18](=[O:19])[N:17]([H:34])/[N:16]=[C:15]\3/[C:9](=[C:10]([C:11]([C:14]3([H:35])[H:36])([H:12])[H:13])[H:37])[C:8]([H:38])([H:39])[C:5]([H:6])([H:7])[C:4]([H:40])([H:41])[C:3]([H:42])([H:43])[C:1]([H:2])([H:44])[H:45])[H:26])[O:27][C:28]([O:29]2)([H:30])[H:31])[H:32] | [
-2.3396079540252686,
-3.158370018005371,
2.327692985534668,
-2.9844260215759277,
-2.3741390705108643,
2.719223976135254,
-2.8652710914611816,
-3.6612548828125,
0.9881920218467712,
-3.071732997894287,
-2.543750047683716,
-0.03475499898195267,
-1.7674570083618164,
-1.8781429529190063,
-0.4... | [
-649032.625
] | [
-0.9413735270500183,
-4.066188812255859,
-4.078845024108887,
-1.0233030319213867,
2.54555344581604,
2.0964083671569824,
-2.8274099826812744,
4.7636518478393555,
0.6336221098899841,
6.32919979095459,
-4.680469989776611,
1.9388257265090942,
-6.728537082672119,
0.3417583703994751,
-2.971130... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.