smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6] | [
1.9809099435806274,
1.2050089836120605,
0.060917001217603683,
1.5119240283966064,
-0.28789499402046204,
-0.03273700177669525,
-1.3241389989852905,
-0.7982109785079956,
-0.25366100668907166,
3.00131893157959,
1.4462740421295166,
-0.42727699875831604,
1.2761420011520386,
1.9107270240783691,
... | [
-284180.96875
] | [
14.522571563720703,
80.05611419677734,
4.632749080657959,
-113.96215057373047,
142.08895874023438,
115.74500274658203,
24.35175895690918,
-213.7574920654297,
-35.61383819580078,
-32.79710006713867,
-16.117727279663086,
30.3947696685791,
29.90006446838379,
-49.27960205078125,
34.746154785... |
[H+:4].[H:8][C:3]1([C:2]([O:13][N:11](/[C:1](=[N:10]/[O-:12])/[O:14]1)[H:5])([H:6])[H:7])[H:9] | [
-0.5764589905738831,
-0.1732970029115677,
-0.07321000099182129,
2.1676809787750244,
0.024380000308156013,
-0.11301100254058838,
1.2281169891357422,
1.2955199480056763,
0.10442499816417694,
-2.769515037536621,
1.338299036026001,
-0.5519440174102783,
-0.08973400294780731,
-1.9550989866256714... | [
-284167.75
] | [
-104.4206771850586,
123.89944458007812,
57.5570182800293,
15.115372657775879,
48.50321578979492,
18.670560836791992,
8.533228874206543,
-4.996062278747559,
16.219871520996094,
21.930681228637695,
-98.09600830078125,
58.17374801635742,
-38.393959045410156,
-76.15355682373047,
3.5798525810... |
[H+:8].[H:9][C:3]#[N:11].[H:6][C:2]([H:7])([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O-:14] | [
1.2100839614868164,
-0.5063040256500244,
0.03324100002646446,
0.13822999596595764,
-0.6033819913864136,
1.024312973022461,
-2.934343099594116,
0.11990000307559967,
-0.42663100361824036,
0.25483500957489014,
1.9844969511032104,
0.6313239932060242,
1.6164259910583496,
0.7347570061683655,
-... | [
-284137.125
] | [
168.26480102539062,
-47.445804595947266,
-151.5706787109375,
-25.916072845458984,
77.01949310302734,
-23.453638076782227,
-32.038352966308594,
-47.65545654296875,
13.242287635803223,
112.972900390625,
-34.685672760009766,
-46.669158935546875,
-31.11131477355957,
-17.47179412841797,
88.09... |
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[N:10][O:12][H:4])[H:5])[H:9] | [
1.4408620595932007,
0.5304870009422302,
-0.3764820098876953,
-0.6231020092964172,
1.34894597530365,
0.4147300124168396,
-2.644576072692871,
-1.3663920164108276,
-0.3247140049934387,
2.880305051803589,
-2.1046719551086426,
0.32042500376701355,
2.4181060791015625,
0.955361008644104,
-0.801... | [
-284231.3125
] | [
102.18096160888672,
-77.98371124267578,
39.69404602050781,
-21.173494338989258,
-12.82404899597168,
91.76714324951172,
47.673946380615234,
35.16103744506836,
7.243759632110596,
-4.017360210418701,
68.9759750366211,
-20.131629943847656,
-33.49319076538086,
-22.480640411376953,
5.296896457... |
[H:8][C:3]1([C:2]([O:13][N:11](/[C:1](=[N:10]/[O:12][H:4])/[O:14]1)[H:5])([H:6])[H:7])[H:9] | [
0.5895630121231079,
-0.4301309883594513,
-0.050843000411987305,
-1.9766210317611694,
0.3130579888820648,
0.29251301288604736,
-0.9872379899024963,
1.3758699893951416,
-0.27188700437545776,
2.028686046600342,
1.110563039779663,
-0.07304099947214127,
-0.28940001130104065,
-2.2785611152648926... | [
-284234.96875
] | [
11.13005256652832,
54.95850372314453,
-1.8316476345062256,
-31.28228759765625,
25.73557472229004,
28.240795135498047,
-1.5087889432907104,
-77.96763610839844,
22.721372604370117,
5.229063034057617,
19.247722625732422,
5.109724044799805,
0.20264852046966553,
48.39434814453125,
9.982334136... |
[H+:5].[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C-:1]([H:6])[O:12][H:4] | [
1.3726379871368408,
-0.6400110125541687,
-0.4067870080471039,
0.365541011095047,
-0.30429700016975403,
0.7811220288276672,
-1.537511944770813,
0.5953980088233948,
-0.5846480131149292,
1.6751329898834229,
1.2590179443359375,
-0.523472011089325,
0.9360129833221436,
-1.0532629489898682,
-1.... | [
-284204.125
] | [
-7.724734783172607,
-61.53120040893555,
-20.808032989501953,
32.91100311279297,
-128.50027465820312,
-85.2635269165039,
-20.928415298461914,
-2.6328654289245605,
-18.88454818725586,
60.93902587890625,
-66.1626968383789,
-4.9939775466918945,
20.955989837646484,
29.186235427856445,
90.7370... |
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
-1.3315680027008057,
-0.6329439878463745,
0.7234259843826294,
-0.4550899863243103,
-0.5098909735679626,
-0.43272900581359863,
1.568632960319519,
0.763077974319458,
0.5321210026741028,
-1.9818429946899414,
0.8630189895629883,
-0.6952199935913086,
-0.906665027141571,
0.13190899789333344,
1... | [
-284192.53125
] | [
-4.589709758758545,
120.95413970947266,
73.83588409423828,
17.371906280517578,
-91.69865417480469,
-100.89170837402344,
92.35211944580078,
-76.69141387939453,
-6.346925735473633,
-40.09697723388672,
-60.75712203979492,
105.49451446533203,
-11.723712921142578,
-61.44430923461914,
-44.3539... |
[H+:6].[H:9][C:3](=[O:14])[C@@:2]([H:7])(/[C:1](=[N:11]\[O-:12])/[N:10]([H:4])[H:5])[O:13][H:8] | [
-0.3319390118122101,
0.6597719788551331,
0.2521879971027374,
0.548209011554718,
-0.1150519996881485,
-0.7119070291519165,
1.0506399869918823,
-1.1216139793395996,
0.15909600257873535,
-0.45361000299453735,
2.5286569595336914,
0.901291012763977,
0.6212199926376343,
1.2144440412521362,
2.1... | [
-284113.46875
] | [
-152.00917053222656,
-91.7610092163086,
-56.11454391479492,
18.738479614257812,
43.59154510498047,
2.421989679336548,
19.749542236328125,
-128.4717559814453,
141.93016052246094,
64.78282928466797,
-83.90669250488281,
39.704898834228516,
-43.80036926269531,
35.748626708984375,
-97.0862350... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
2.013037919998169,
-1.2839479446411133,
0.1260180026292801,
0.3837270140647888,
1.6326960325241089,
-0.10710199922323227,
-1.543720006942749,
-1.020684003829956,
0.2406100034713745,
2.2387139797210693,
-1.4114619493484497,
-0.9753599762916565,
2.152172088623047,
-2.0715479850769043,
0.88... | [
-284261.84375
] | [
-19.996679306030273,
16.90313148498535,
13.888901710510254,
-44.124656677246094,
22.25541877746582,
-8.48870849609375,
20.441421508789062,
17.994945526123047,
-48.40760803222656,
-6.665928363800049,
2.9920589923858643,
33.74336624145508,
5.413290977478027,
10.144881248474121,
-17.4077644... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
1.5260720252990723,
-0.8565760254859924,
-0.14361999928951263,
-0.7517709732055664,
-0.7093709707260132,
0.3420400023460388,
-2.0389280319213867,
0.001062000053934753,
-0.01090999972075224,
3.862929105758667,
0.985152006149292,
0.2317339926958084,
1.3529620170593262,
-1.9267410039901733,
... | [
-284314.59375
] | [
2.320566415786743,
20.579425811767578,
-32.927310943603516,
-13.645949363708496,
12.668855667114258,
37.46257019042969,
-44.66537094116211,
-35.736839294433594,
-1.2282829284667969,
26.577346801757812,
-5.3698410987854,
-0.7229464650154114,
-2.0775039196014404,
33.242862701416016,
15.650... |
[H+:4].[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13]/[C:1](=[N:10]/[O-:12])/[H:5])[H:9] | [
1.853760004043579,
0.8065369725227356,
0.059324000030756,
-0.39918598532676697,
-0.03232799842953682,
0.04417499899864197,
-3.7414700984954834,
-0.28831300139427185,
0.29324600100517273,
3.2775309085845947,
-1.790140986442566,
-0.4684390127658844,
2.6799941062927246,
1.5138150453567505,
... | [
-284174.09375
] | [
-16.437467575073242,
-69.65867614746094,
-15.885505676269531,
51.1418342590332,
6.050661563873291,
-106.4530258178711,
125.49695587158203,
-36.89854049682617,
-13.399155616760254,
52.99467086791992,
104.28797912597656,
80.77178192138672,
-25.086021423339844,
4.046755313873291,
6.37826585... |
[H:8][C:3](=[O:13])[N:10]([H:7])[O:12]/[C:2](=[N:11]/[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
-1.7788269519805908,
1.352571964263916,
0.41587498784065247,
-0.7220579981803894,
0.401962012052536,
-0.19628900289535522,
1.9853999614715576,
-0.5213630199432373,
0.11979100108146667,
-1.1510089635849,
2.365838050842285,
0.7930780053138733,
-2.109886884689331,
0.8822010159492493,
1.3635... | [
-284256.28125
] | [
24.636491775512695,
43.89250564575195,
36.500423431396484,
-40.50352096557617,
29.70720100402832,
12.134279251098633,
12.606011390686035,
7.965976715087891,
-7.0767011642456055,
-46.318878173828125,
-60.726322174072266,
-31.36635971069336,
6.652669429779053,
3.370671510696411,
-9.3015441... |
[H+:4].[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:10]/[H:5])/[N-:11][O-:14])[C:3](=[O:13])[O:12][H:8] | [
-0.8260329961776733,
0.4923759996891022,
-0.04027799889445305,
0.5774750113487244,
0.8946089744567871,
0.09494099766016006,
1.743744969367981,
-0.09835100173950195,
0.003955000080168247,
-1.4581780433654785,
2.3470959663391113,
-0.6700900197029114,
-2.58685302734375,
1.1372699737548828,
... | [
-284235.03125
] | [
54.66421890258789,
-35.667484283447266,
-0.17939811944961548,
41.09246063232422,
111.11380767822266,
25.69196319580078,
54.536773681640625,
87.73208618164062,
-34.191551208496094,
-8.121371269226074,
-64.6375961303711,
92.80325317382812,
43.84040451049805,
22.066781997680664,
71.72523498... |
[H:9][C:3](=[O:14])[O:13][N:11]([H:8])[C:2](=[N:10][H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.991716980934143,
0.09145999699831009,
0.1065019965171814,
0.702335000038147,
-0.7389739751815796,
0.05010500177741051,
-2.1087210178375244,
0.22770200669765472,
-0.1935809999704361,
1.2050440311431885,
1.7091670036315918,
-0.7603179812431335,
2.42901611328125,
-0.025980999693274498,
1.... | [
-284305.96875
] | [
-30.244203567504883,
33.801673889160156,
6.1036248207092285,
80.50030517578125,
-3.075284481048584,
-35.62807083129883,
35.10223388671875,
-0.11576221883296967,
-1.5765217542648315,
3.39900541305542,
-4.126230239868164,
4.64876127243042,
14.751092910766602,
-4.95560884475708,
22.68005371... |
[H:7][C:3](=[N:10][O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[N:11]([H:8])[O:14][H:9] | [
3.1433870792388916,
-0.7052310109138489,
0.21375100314617157,
1.9945629835128784,
0.16725799441337585,
-0.13229699432849884,
-1.3115819692611694,
-0.3524940013885498,
-0.2842310070991516,
4.0463151931762695,
-0.17481599748134613,
0.43036699295043945,
3.416234016418457,
-1.4696170091629028,... | [
-284271.5625
] | [
7.380865573883057,
-61.62856674194336,
-37.73580551147461,
-18.381319046020508,
-2.7235333919525146,
37.67829132080078,
-15.766901969909668,
64.16041564941406,
36.718265533447266,
4.46502161026001,
12.554722785949707,
6.049534797668457,
-12.41865062713623,
26.007020950317383,
17.08067321... |
[H:7][C:2]1([O:13][N:11]([C:3](=[O:14])[N:10]([O:12]1)[C:1]([H:4])([H:5])[H:6])[H:9])[H:8] | [
-1.934569001197815,
-0.7639750242233276,
0.23578499257564545,
1.0442620515823364,
-1.0241210460662842,
0.5180280208587646,
-0.30301499366760254,
0.882394015789032,
-0.1312990039587021,
-1.5752359628677368,
-1.312391996383667,
1.1592750549316406,
-2.410339117050171,
-1.5219579935073853,
-... | [
-284271.65625
] | [
-5.943276882171631,
-26.109487533569336,
7.079755783081055,
40.99910354614258,
-29.71572494506836,
24.127498626708984,
12.08786678314209,
66.17453002929688,
1.1028515100479126,
-4.004110813140869,
21.50170135498047,
-19.154176712036133,
-12.10659122467041,
-2.3366758823394775,
-0.2250866... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
0.29471200704574585,
1.8404250144958496,
0.17602600157260895,
-1.1532299518585205,
-0.8763930201530457,
0.6404060125350952,
1.56147301197052,
-0.20413999259471893,
-0.4234299957752228,
0.2885499894618988,
2.4347360134124756,
1.2252730131149292,
-0.7453160285949707,
1.7756869792938232,
-0... | [
-284211.125
] | [
-6.206779479980469,
17.784149169921875,
91.79877471923828,
-82.27462005615234,
-2.5505871772766113,
18.349275588989258,
40.41032409667969,
30.531938552856445,
2.1655783653259277,
-2.2648801803588867,
-29.48464584350586,
-55.38251495361328,
60.44483947753906,
30.363304138183594,
28.684215... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.6716600060462952,
-0.5389739871025085,
-0.08536399900913239,
-1.624534010887146,
-0.7260239720344543,
0.4652169942855835,
-1.1235049962997437,
1.3380149602890015,
0.02902499958872795,
1.8117330074310303,
1.496938943862915,
0.18862800300121307,
3.340224027633667,
0.536907970905304,
-0.4... | [
-284211.40625
] | [
-15.919095993041992,
5.085042476654053,
-35.077728271484375,
81.93537139892578,
-18.882497787475586,
51.83060836791992,
1.0764682292938232,
9.606828689575195,
-82.26380157470703,
65.99183654785156,
-92.91626739501953,
6.765683174133301,
-55.66054153442383,
22.099435806274414,
79.68775939... |
[H+:8].[H:9]/[C:3](=[N:11]/[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4])/[O-:14] | [
-1.5508170127868652,
-0.27509599924087524,
-0.09094399958848953,
-0.7735520005226135,
1.1849559545516968,
-0.3575400114059448,
1.8493599891662598,
-0.46337801218032837,
0.4913409948348999,
0.09168499708175659,
-1.5246080160140991,
-0.40538498759269714,
-0.7055950164794922,
1.63888704776763... | [
-284243.6875
] | [
-37.39033126831055,
118.15077209472656,
76.02082061767578,
-47.29825973510742,
-17.264583587646484,
40.40370178222656,
26.927471160888672,
35.43440628051758,
92.71601867675781,
-82.3947982788086,
31.70429039001465,
-7.7463250160217285,
-41.25932693481445,
-6.606003761291504,
-16.94344902... |
[H+:6].[H:4][C-:1]([H:5])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
-1.1041569709777832,
1.3308299779891968,
0.5246599912643433,
0.46445900201797485,
-0.5647609829902649,
0.7092040181159973,
1.5720349550247192,
0.018737999722361565,
-0.19899499416351318,
-2.0533409118652344,
1.5726039409637451,
1.3281270265579224,
-1.3373219966888428,
1.917747974395752,
... | [
-284205.6875
] | [
-6.441619396209717,
31.290971755981445,
175.8153533935547,
-74.33522033691406,
43.796688079833984,
-609.7332763671875,
5.7352294921875,
-25.106483459472656,
83.8334732055664,
51.84627151489258,
-29.33060646057129,
-52.7709846496582,
-7.40117883682251,
30.574325561523438,
-64.759490966796... |
[H:7][C@@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
-1.3306430578231812,
0.14194999635219574,
-0.04686199873685837,
-0.069473996758461,
-0.3770250082015991,
0.5973489880561829,
1.2427120208740234,
0.2534570097923279,
0.17075000703334808,
-2.5186049938201904,
1.781209945678711,
-0.19418300688266754,
-0.740572988986969,
2.1414260864257812,
... | [
-284347.90625
] | [
-29.449068069458008,
-12.044593811035156,
-13.081856727600098,
46.888427734375,
-36.94594955444336,
28.36334228515625,
-5.270577430725098,
46.28502655029297,
-49.085079193115234,
55.30781173706055,
-9.874614715576172,
-0.8395695686340332,
-17.962244033813477,
-17.442901611328125,
12.1978... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.467208981513977,
0.25443801283836365,
0.07224699854850769,
-0.4566049873828888,
-0.9961040019989014,
0.7072619795799255,
-2.098330020904541,
0.23702000081539154,
-0.5533589720726013,
3.1091620922088623,
1.044975996017456,
-0.6609500050544739,
2.926954984664917,
-0.7664600014686584,
-1.... | [
-284336.21875
] | [
-17.926746368408203,
-38.198143005371094,
-28.681398391723633,
-26.900114059448242,
1.2552781105041504,
-27.735591888427734,
25.475820541381836,
-14.691712379455566,
50.8540153503418,
-8.977800369262695,
-68.6778564453125,
10.01922607421875,
-10.483668327331543,
44.75483322143555,
31.766... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.2958170175552368,
-0.2767370045185089,
-0.11087200045585632,
-0.3859730064868927,
1.1274009943008423,
-0.49434301257133484,
-2.2384281158447266,
-0.19586899876594543,
0.3901660144329071,
3.0606420040130615,
-1.2575570344924927,
0.5115050077438354,
3.2324581146240234,
0.24679599702358246,... | [
-284277.4375
] | [
61.46295166015625,
-62.461307525634766,
87.80029296875,
42.33305358886719,
56.739662170410156,
97.36372375488281,
86.87974548339844,
27.94601821899414,
-56.171470642089844,
-12.166918754577637,
48.07487869262695,
-45.10942459106445,
-14.905472755432129,
30.417055130004883,
1.333866000175... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([O:13][H:7])(/[C:3](=[N:11]\[O:14][H:9])/[H:8])[H:6] | [
-1.4862509965896606,
-0.7611010074615479,
-0.3713279962539673,
-0.11488399654626846,
-1.1077229976654053,
0.21652700006961823,
0.8933470249176025,
-0.7412459850311279,
-0.8531839847564697,
-1.6254069805145264,
2.2750890254974365,
-0.20503899455070496,
-2.0653300285339355,
-1.52476000785827... | [
-284262.5625
] | [
30.199949264526367,
28.50953483581543,
18.765789031982422,
-12.703574180603027,
-6.089885711669922,
18.159351348876953,
5.6256489753723145,
-0.8156824111938477,
18.177318572998047,
5.858316421508789,
-32.16435623168945,
7.230781078338623,
-11.213865280151367,
-9.189041137695312,
-4.78775... |
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
2.121786117553711,
0.7728340029716492,
-0.19949999451637268,
-0.2655310034751892,
-1.1097890138626099,
-0.23432299494743347,
-2.462548017501831,
0.2254370003938675,
-0.2022079974412918,
2.57767391204834,
-1.2646859884262085,
-0.4135249853134155,
2.709912061691284,
1.8034230470657349,
-0.... | [
-284242
] | [
89.31619262695312,
-58.54058837890625,
37.94896697998047,
7.942203521728516,
-22.033157348632812,
3.8498427867889404,
153.0583038330078,
90.68401336669922,
37.69524002075195,
-8.399523735046387,
50.355308532714844,
9.080681800842285,
-45.05720138549805,
-42.90564727783203,
-20.9000663757... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
1.1087859869003296,
0.5282480120658875,
-0.042360998690128326,
-0.9377239942550659,
-0.9478260278701782,
0.3721889853477478,
-2.171638011932373,
-0.3246859908103943,
-0.05714400112628937,
0.6452310085296631,
2.658435106277466,
0.08696100115776062,
-0.7907059788703918,
1.5172510147094727,
... | [
-284263.1875
] | [
41.41259002685547,
95.10014343261719,
27.123300552368164,
61.213478088378906,
21.276451110839844,
67.9796142578125,
-45.46547317504883,
57.48088073730469,
-4.899824619293213,
-25.759883880615234,
-111.39725494384766,
36.97028350830078,
74.5521240234375,
-8.965147018432617,
-10.4378461837... |
[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O:14][H:9] | [
-1.6234769821166992,
-0.1676180064678192,
0.05241300165653229,
0.6950979828834534,
-0.07496699690818787,
0.13902999460697174,
1.9870059490203857,
-0.8116629719734192,
0.288004994392395,
-2.747560977935791,
1.4161839485168457,
0.15327399969100952,
-1.2139359712600708,
1.8492670059204102,
... | [
-284263.46875
] | [
-93.75284576416016,
-39.213260650634766,
-47.939414978027344,
44.954219818115234,
33.1655387878418,
-5.032131195068359,
68.77849578857422,
33.49305725097656,
-19.63261604309082,
-195.9747314453125,
59.72722244262695,
-67.51522064208984,
-3.75030255317688,
-8.994588851928711,
1.8057351112... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
-1.2541329860687256,
1.226151943206787,
0.6607229709625244,
0.4027409851551056,
-0.6943249702453613,
0.5954679846763611,
1.5801689624786377,
0.017116999253630638,
-0.11559499800205231,
-0.5260980129241943,
1.446895956993103,
1.3732099533081055,
-2.06030011177063,
1.3354109525680542,
1.18... | [
-284271.625
] | [
135.67054748535156,
15.476716995239258,
-109.828125,
84.36675262451172,
72.71398162841797,
62.70094299316406,
-39.21483612060547,
87.8413314819336,
-21.669042587280273,
38.592803955078125,
37.18581771850586,
22.014278411865234,
-127.75921630859375,
0.710925817489624,
49.20545196533203,
... |
[H+:5].[H+:6].[H:4]/[C-:1]=[O+:12]\[N-:10]/[C:2](=[C:3](/[O-:14])\[O:13][H:9])/[N:11]([H:7])[H:8] | [
-3.0525460243225098,
-0.10048799961805344,
0.18178999423980713,
0.4558219909667969,
0.7204300165176392,
-0.14432799816131592,
1.2529939413070679,
-0.5332819819450378,
-0.039177000522613525,
-3.4578309059143066,
0.5900779962539673,
0.8796989917755127,
-3.897347927093506,
-0.1527259945869445... | [
-284228.40625
] | [
-37.501426696777344,
-118.35174560546875,
-16.48863410949707,
-61.589168548583984,
-46.24012756347656,
28.656585693359375,
51.73469161987305,
37.90150451660156,
96.1845474243164,
4.086030006408691,
27.576902389526367,
6.492488861083984,
73.95406341552734,
6.178299427032471,
74.7927932739... |
[H:8][C:3]1([O:14]/[C:1](=[N:10]\[H:4])/[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9] | [
1.2261699438095093,
-0.0892070010304451,
-0.01485500019043684,
-1.2689210176467896,
0.7138599753379822,
0.7100809812545776,
-0.847038984298706,
-1.1920909881591797,
-0.5370680093765259,
2.719851016998291,
-0.9483010172843933,
0.7420160174369812,
1.1879030466079712,
1.888713002204895,
-0.... | [
-284300.5625
] | [
5.743592739105225,
3.268571138381958,
5.081723213195801,
6.17451810836792,
2.053223133087158,
-0.07463913410902023,
3.044890880584717,
-3.0036752223968506,
-12.695012092590332,
1.3054229021072388,
-3.462149143218994,
-1.4354292154312134,
6.3593220710754395,
1.384124755859375,
3.608424901... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O:12][H:4] | [
0.47392499446868896,
-0.5126060247421265,
0.8215759992599487,
1.6476349830627441,
-0.11132799834012985,
-0.18966400623321533,
-1.6056300401687622,
-0.8703330159187317,
-0.2510809898376465,
-1.4766119718551636,
1.4654070138931274,
1.3079990148544312,
0.40770500898361206,
-1.6531579494476318... | [
-284299.53125
] | [
24.742198944091797,
-3.325500011444092,
44.936195373535156,
18.873111724853516,
-23.568931579589844,
33.55356979370117,
-34.39937210083008,
95.01343536376953,
23.053674697875977,
-24.02389144897461,
36.38140869140625,
37.70935821533203,
13.19642162322998,
42.242210388183594,
-5.016479492... |
[H:7]/[C:2](=[N:10]\[O:13][C:3](=[O:14])[N:11]([H:8])[H:9])/[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.808129072189331,
0.8121640086174011,
0.08495800197124481,
-1.2942090034484863,
-0.8501290082931519,
-0.1899310052394867,
1.9338209629058838,
0.047547999769449234,
-0.06329300254583359,
-4.005123138427734,
0.8115170001983643,
0.32590198516845703,
-2.578200101852417,
1.5736819505691528,
... | [
-284288
] | [
-74.02066040039062,
53.31782150268555,
55.07231903076172,
61.41632843017578,
-28.833410263061523,
30.513439178466797,
59.013675689697266,
-75.1220932006836,
46.648258209228516,
68.71610260009766,
7.191812515258789,
-18.565683364868164,
-2.921407699584961,
-29.30603790283203,
16.687282562... |
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.2470159530639648,
-0.4343850016593933,
-0.5240179896354675,
0.38971400260925293,
-0.344186007976532,
0.6365219950675964,
-1.6903510093688965,
0.6210770010948181,
-0.5638710260391235,
2.766144037246704,
1.006155014038086,
-0.37031200528144836,
0.7310349941253662,
0.5710999965667725,
-1.... | [
-284178.5625
] | [
34.936649322509766,
65.85128784179688,
-83.61042785644531,
14.673705101013184,
-63.43366622924805,
150.6800079345703,
95.8554916381836,
-115.0523452758789,
12.148982048034668,
-15.547675132751465,
-34.94976043701172,
1.13960599899292,
37.03193664550781,
-87.58183288574219,
15.85732746124... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5] | [
-2.132253885269165,
-0.5799319744110107,
-0.14316099882125854,
1.1280239820480347,
-0.347324013710022,
-0.4371330142021179,
2.325767993927002,
0.14172300696372986,
0.3132210075855255,
-0.6946219801902771,
1.2332760095596313,
0.5565890073776245,
-2.992933988571167,
-1.231065034866333,
-0.... | [
-284251.03125
] | [
-16.986587524414062,
-8.150662422180176,
-5.638121128082275,
-23.872554779052734,
-12.893977165222168,
8.166393280029297,
23.568492889404297,
14.816900253295898,
-13.76530933380127,
-0.9861097931861877,
-11.389593124389648,
1.6871683597564697,
9.524514198303223,
4.132540225982666,
1.3757... |
[H+:4].[H+:8].[H:5][C:1](=[C:2]([N-:11][O:13][C:3](=[O:14])[H:9])[N:10]([H:7])[O-:12])[H:6] | [
-1.8644230365753174,
-1.6870460510253906,
0.08213099837303162,
-0.9180799722671509,
-0.5881450176239014,
-0.1593009978532791,
2.2494750022888184,
0.4343070089817047,
-0.1040709987282753,
-1.8489110469818115,
-1.8496019840240479,
1.450706958770752,
-1.2786070108413696,
-2.5384230613708496,
... | [
-284149.125
] | [
-20.504192352294922,
-96.6213607788086,
20.635700225830078,
-32.01497268676758,
79.2994384765625,
51.286338806152344,
148.12718200683594,
-93.84210205078125,
24.312829971313477,
-4.395423412322998,
3.5882115364074707,
-107.23204040527344,
-42.336326599121094,
20.656312942504883,
47.15979... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[N:11][H:6])[N:10]([H:5])[O:12][H:4] | [
-0.6927949786186218,
0.5630249977111816,
0.1789660006761551,
0.6710759997367859,
0.983361005783081,
0.6610910296440125,
2.1013450622558594,
-0.3897530138492584,
-0.42412999272346497,
-2.9016969203948975,
-1.50941002368927,
0.2777079939842224,
-0.391838014125824,
-1.4731370210647583,
-0.0... | [
-284274.125
] | [
-70.16727447509766,
21.119205474853516,
8.623414993286133,
37.01435470581055,
94.94313049316406,
-3.5496816635131836,
-8.062284469604492,
-117.15141296386719,
-17.954532623291016,
22.003177642822266,
32.87284469604492,
-29.403337478637695,
-50.31242370605469,
34.333858489990234,
21.52404... |
[H+:9].[H:8][C-:3]([C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6])[N:11]=[O:14] | [
2.596092939376831,
-0.4435810148715973,
0.7322670221328735,
0.006982999853789806,
0.6694790124893188,
-0.1867240071296692,
-1.4078789949417114,
0.7349230051040649,
0.27423200011253357,
3.6594059467315674,
-1.0126639604568481,
0.5018489956855774,
2.6973559856414795,
0.6464530229568481,
0.... | [
-284165.1875
] | [
-12.735677719116211,
-9.081705093383789,
17.150718688964844,
-83.2115478515625,
-40.20230484008789,
-8.709595680236816,
34.57927322387695,
146.43614196777344,
50.39544677734375,
-67.43344116210938,
31.116657257080078,
29.812915802001953,
18.40331268310547,
-4.288980484008789,
20.84707450... |
[H+:4].[H+:5].[H:9][C+:3]([N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O:12][N:10]=[C-2:1])[O-:14] | [
2.432349920272827,
-1.233855962753296,
-0.16653500497341156,
0.21108099818229675,
1.3051979541778564,
-0.4370039999485016,
-1.942868947982788,
-0.08974099904298782,
-0.19287699460983276,
2.283761978149414,
-2.345818042755127,
0.5539720058441162,
3.77651309967041,
-0.8106799721717834,
-0.... | [
-284099.78125
] | [
-46.11411666870117,
-24.231224060058594,
69.53805541992188,
34.409820556640625,
2.269355535507202,
-23.488664627075195,
-18.526792526245117,
-5.759768962860107,
3.190092086791992,
27.321304321289062,
72.25953674316406,
-63.934505462646484,
-105.1976547241211,
-26.158899307250977,
49.7030... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4])[O:14][H:7] | [
1.4315030574798584,
-0.32729199528694153,
0.5800870060920715,
0.052455998957157135,
-0.8537150025367737,
0.13839000463485718,
-0.8831570148468018,
1.5031510591506958,
0.10928700119256973,
2.2127420902252197,
-0.773904025554657,
-1.2640860080718994,
1.129480004310608,
0.8145560026168823,
... | [
-284267.1875
] | [
-5.471124649047852,
36.68718719482422,
27.4405574798584,
37.884925842285156,
-9.98493766784668,
23.474393844604492,
73.35164642333984,
23.573392868041992,
14.098033905029297,
-0.1564192771911621,
46.615478515625,
44.075836181640625,
37.17649459838867,
-87.4562759399414,
3.352641105651855... |
[H+:4].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O-:12] | [
-0.862654983997345,
0.46420198678970337,
-0.15347300469875336,
1.1642379760742188,
-0.4544369876384735,
-0.6267349720001221,
2.275933027267456,
-0.15716999769210815,
0.5129370093345642,
-3.49902606010437,
-0.9796540141105652,
1.4077110290527344,
-2.836077928543091,
1.117050051689148,
-0.... | [
-284160.96875
] | [
-125.97093963623047,
285.35748291015625,
80.730224609375,
42.16768264770508,
-73.00700378417969,
22.930269241333008,
-31.929370880126953,
67.16960906982422,
-13.6241455078125,
56.78596878051758,
-17.747028350830078,
-110.39743041992188,
37.9227409362793,
-61.357906341552734,
45.423015594... |
[H+:9].[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O-:14] | [
-1.4646459817886353,
-0.2896359860897064,
-0.0193060003221035,
0.5773720145225525,
0.48544400930404663,
0.0012309999438002706,
2.2029809951782227,
0.3268040120601654,
0.028860999271273613,
-2.0630300045013428,
0.9896900057792664,
-1.4018479585647583,
-3.3200700283050537,
-0.466482013463974... | [
-284263.78125
] | [
9.912062644958496,
-93.81838989257812,
82.21391296386719,
101.83221435546875,
103.82987213134766,
120.43539428710938,
-81.92520141601562,
-40.1158561706543,
-5.324151515960693,
-53.15497589111328,
-48.379737854003906,
46.37068557739258,
61.79590606689453,
89.40069580078125,
-2.5059411525... |
[H:7][C:3](=[O:14])[O:13]/[C:2](=[N:10]/[N:11]([H:8])[H:9])/[O:12][C:1]([H:4])([H:5])[H:6] | [
0.6802690029144287,
2.0231449604034424,
0.13413000106811523,
-0.41106700897216797,
-0.015457999892532825,
-0.3700360059738159,
1.7156720161437988,
-0.9393770098686218,
-0.13076700270175934,
1.1509610414505005,
2.1753358840942383,
-0.8476970195770264,
1.3697580099105835,
1.5420169830322266,... | [
-284320.53125
] | [
13.679743766784668,
16.87592315673828,
16.24376106262207,
-15.41262435913086,
-8.670501708984375,
1.112866997718811,
-4.085822105407715,
-5.564525604248047,
-3.8451006412506104,
-2.1864452362060547,
-0.8579379916191101,
7.8811469078063965,
-3.7095232009887695,
7.013921737670898,
-10.6162... |
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
-1.7914609909057617,
0.09440600126981735,
0.5711420178413391,
-0.4267599880695343,
0.020858999341726303,
0.5126450061798096,
2.12923002243042,
-0.14878399670124054,
-0.134893000125885,
-2.1142280101776123,
-0.9517560005187988,
-0.9397109746932983,
-2.1261799335479736,
-0.8304970264434814,
... | [
-284203.96875
] | [
-135.18150329589844,
-37.48793029785156,
27.049406051635742,
92.56755065917969,
177.3505859375,
114.55531311035156,
-79.72816467285156,
-27.18567657470703,
39.61311340332031,
-4.472944259643555,
11.221549987792969,
-14.361898422241211,
6.276872158050537,
50.38059997558594,
-29.4567565917... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
-0.6148499846458435,
-0.2990509867668152,
-0.00786999985575676,
1.7697750329971313,
-0.8894479870796204,
0.004399000201374292,
1.1448769569396973,
1.1895689964294434,
0.5140510201454163,
-2.7438418865203857,
1.3824959993362427,
-0.4244399964809418,
-3.9304990768432617,
0.16639399528503418,... | [
-284233.15625
] | [
38.53511428833008,
-5.241653919219971,
25.858591079711914,
35.20946502685547,
-36.728694915771484,
8.432901382446289,
-1.471084475517273,
10.897086143493652,
-124.90220642089844,
24.598928451538086,
-101.78380584716797,
31.871387481689453,
108.85932159423828,
-19.527870178222656,
-3.2496... |
[H+:8].[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13]/[N:11]=[C:3](\[H:9])/[O-:14])[H:5] | [
-2.175710916519165,
1.7231390476226807,
0.04133300110697746,
-0.7213230133056641,
-1.5744249820709229,
-0.22891199588775635,
2.116837978363037,
0.006953000091016293,
-0.2414029985666275,
-1.703552007675171,
2.8416531085968018,
0.293832004070282,
-3.1116909980773926,
1.3934520483016968,
0... | [
-284155.15625
] | [
158.23243713378906,
-36.21746063232422,
11.762228012084961,
38.130149841308594,
124.197998046875,
-96.90902709960938,
94.58111572265625,
-57.7055778503418,
-19.101842880249023,
-32.77159881591797,
-77.21524047851562,
-22.470640182495117,
-64.26395416259766,
-1.6843852996826172,
2.9073426... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
-2.1060121059417725,
-0.5662940144538879,
0.16492600739002228,
1.3878769874572754,
-0.41681501269340515,
0.6991429924964905,
-0.3792409896850586,
1.4076969623565674,
-0.4793030023574829,
-2.7850821018218994,
-0.7455329895019531,
1.0890870094299316,
-1.889420986175537,
-1.523095965385437,
... | [
-284196.96875
] | [
-19.353946685791016,
63.83588409423828,
41.47764587402344,
-57.091453552246094,
28.20100975036621,
110.73149108886719,
-26.850740432739258,
-51.673824310302734,
-39.3232536315918,
38.86399459838867,
24.051898956298828,
-19.679712295532227,
22.447134017944336,
-44.74421310424805,
-24.0992... |
[H:5][C:2]1([C:3]([O:14][N:11]([C:1](=[O:12])[N:10]([O:13]1)[H:4])[H:9])([H:7])[H:8])[H:6] | [
-1.3197829723358154,
-0.12987999618053436,
-0.094029001891613,
1.7658610343933105,
-0.6835899949073792,
0.06690499931573868,
1.7380280494689941,
0.8675199747085571,
0.11623600125312805,
-1.091209053993225,
-2.015450954437256,
0.08576100319623947,
2.592839002609253,
-0.5969399809837341,
-... | [
-284211.28125
] | [
-73.30943298339844,
67.03738403320312,
53.59209060668945,
64.80622863769531,
48.005859375,
19.373167037963867,
-50.50166320800781,
53.272071838378906,
3.0959155559539795,
54.28287887573242,
57.60391616821289,
48.578487396240234,
5.91420316696167,
-42.82966232299805,
30.568300247192383,
... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
-0.6280930042266846,
-0.24270500242710114,
-0.0414309985935688,
1.5765399932861328,
-0.9655569791793823,
0.35581499338150024,
1.4383260011672974,
1.3284640312194824,
0.12332499772310257,
-2.7700960636138916,
1.2440370321273804,
0.6554039716720581,
-3.568495988845825,
-0.20193199813365936,
... | [
-284272.03125
] | [
-11.425755500793457,
51.91259765625,
-23.821149826049805,
-19.11857795715332,
-12.774049758911133,
-7.298556327819824,
-67.27615356445312,
-164.5207977294922,
-55.92884063720703,
7.706157684326172,
-59.9731559753418,
-39.105369567871094,
-48.3963623046875,
-32.52421951293945,
28.43143653... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][C:2](=[N:10][O:12][C:1]([H:4])([H:5])[H:6])[H:7] | [
-3.5034189224243164,
0.5614110231399536,
0.21407100558280945,
-0.47351399064064026,
-0.8560680150985718,
-0.17469799518585205,
1.4625589847564697,
0.8169659972190857,
-0.18061000108718872,
-3.2716410160064697,
1.0753710269927979,
1.1107100248336792,
-3.558263063430786,
1.2640529870986938,
... | [
-284233.15625
] | [
-45.69210433959961,
-16.283554077148438,
-48.826141357421875,
79.24935150146484,
35.658058166503906,
24.621606826782227,
-16.855897903442383,
-19.687530517578125,
-9.674055099487305,
5.322050094604492,
5.1297454833984375,
22.90188217163086,
-1.8927388191223145,
4.217493534088135,
9.51674... |
[H+:4].[H+:5].[H:6]/[C-:1]=[N:10]/[C:2](=[C:3](\[O-:14])/[O:13][H:9])/[N:11]([H:7])[O:12][H:8] | [
-2.348726987838745,
-0.7723850011825562,
0.1583479940891266,
-0.023163000121712685,
-0.5870010256767273,
0.03138900175690651,
-0.19646300375461578,
0.965362012386322,
-0.06406699866056442,
-2.7039899826049805,
0.14669999480247498,
-0.7449359893798828,
-2.63214111328125,
-0.2005580067634582... | [
-284220.3125
] | [
-196.27825927734375,
60.555633544921875,
21.335969924926758,
-85.44243621826172,
-11.58016300201416,
-45.57094955444336,
8.33299732208252,
109.70952606201172,
17.48361587524414,
19.995595932006836,
-63.907527923583984,
67.01752471923828,
24.54344367980957,
-36.458038330078125,
-92.207519... |
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8] | [
-0.36677300930023193,
0.002294000005349517,
-0.4168350100517273,
-0.4781779944896698,
1.2872730493545532,
0.29848501086235046,
1.7526479959487915,
-0.8645600080490112,
-0.08174700289964676,
-2.8633320331573486,
-1.4870179891586304,
0.3902679979801178,
-2.478790044784546,
0.1294690072536468... | [
-284312.09375
] | [
10.570183753967285,
-21.719287872314453,
-3.2171242237091064,
22.940828323364258,
6.139309883117676,
12.548245429992676,
-17.956493377685547,
14.839974403381348,
-7.3151936531066895,
-2.232027053833008,
40.02895736694336,
5.552402973175049,
1.8933932781219482,
-13.104926109313965,
2.4406... |
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8] | [
1.553576946258545,
0.005148999858647585,
0.1372240036725998,
0.13974599540233612,
-0.6079890131950378,
-0.4770149886608124,
-2.1675970554351807,
-0.08885300159454346,
0.13934600353240967,
2.7301321029663086,
-1.6027460098266602,
-0.8122159838676453,
3.506208896636963,
-0.5059390068054199,
... | [
-284312.5
] | [
-53.04277420043945,
-153.77381896972656,
-69.44857025146484,
57.80375671386719,
60.73280715942383,
-23.33959197998047,
32.012393951416016,
-25.42552947998047,
1.391510009765625,
-21.370500564575195,
22.075700759887695,
4.740255355834961,
-10.370381355285645,
-0.40148699283599854,
-7.7162... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.5202860236167908,
-0.27521100640296936,
-0.23756100237369537,
-1.5844839811325073,
-0.908187985420227,
0.3440839946269989,
-1.056907057762146,
1.2965240478515625,
0.21513999998569489,
3.0937321186065674,
0.6335129737854004,
-0.5001890063285828,
3.4007279872894287,
-0.2262289971113205,
... | [
-284300.4375
] | [
24.816993713378906,
3.232940673828125,
-17.43546485900879,
7.442659854888916,
-34.018882751464844,
25.398273468017578,
-14.111759185791016,
-20.82552146911621,
-4.589229583740234,
20.299949645996094,
14.847600936889648,
-19.66144561767578,
-7.069178581237793,
1.3551942110061646,
-13.1697... |
[H:9][C:3](=[O:14])[O:13]/[N:11]=[C:2](\[C:1]([H:4])([H:5])[H:6])/[N:10]([H:7])[O:12][H:8] | [
1.5368119478225708,
1.803468942642212,
0.1759510040283203,
1.079211950302124,
0.37728801369667053,
-0.12496700137853622,
-2.4795989990234375,
0.26836898922920227,
0.09339000284671783,
1.348559021949768,
2.500983953475952,
-0.7883570194244385,
0.8033480048179626,
2.3891029357910156,
0.950... | [
-284237.28125
] | [
-51.435279846191406,
61.11943435668945,
-10.393607139587402,
-54.240238189697266,
6.285691261291504,
22.56752586364746,
16.549758911132812,
-8.316608428955078,
-67.32731628417969,
24.047901153564453,
-38.21846008300781,
47.84209442138672,
37.52141571044922,
-44.79490280151367,
-38.693016... |
[H:6][C:2]([H:7])([C:1](=[N:11][O:14][H:9])[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
0.8443679809570312,
0.49466100335121155,
-0.07143300026655197,
-0.5723029971122742,
0.8880169987678528,
0.0595179982483387,
-1.7539550065994263,
-0.06788100302219391,
-0.026117000728845596,
1.5518280267715454,
2.34014892578125,
-0.4266420006752014,
2.6972360610961914,
1.0973609685897827,
... | [
-284324.75
] | [
-55.07561492919922,
-67.86772918701172,
54.7403450012207,
-38.00138854980469,
18.716327667236328,
-8.38023567199707,
-22.039033889770508,
-9.363600730895996,
-2.1784682273864746,
5.735081195831299,
-39.35245895385742,
37.72551727294922,
-37.97411346435547,
22.26365089416504,
20.773374557... |
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.6937849521636963,
-0.5513150095939636,
0.11763300001621246,
-0.4743509888648987,
0.2823289930820465,
-0.09872400015592575,
1.17631196975708,
-1.4304749965667725,
-0.14042100310325623,
-2.72599196434021,
-0.9617170095443726,
1.1392649412155151,
-3.668186902999878,
-0.15662099421024323,
... | [
-284311.59375
] | [
1.7982763051986694,
14.530255317687988,
8.238051414489746,
28.4453067779541,
10.605382919311523,
4.938141822814941,
20.462230682373047,
1.504320740699768,
21.406253814697266,
-2.3309149742126465,
3.541816234588623,
-10.523560523986816,
11.334287643432617,
0.48252007365226746,
7.599870204... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O:12][H:4] | [
-0.27468299865722656,
-0.7275980114936829,
0.22682300209999084,
-1.5334279537200928,
-0.06249300017952919,
-0.32720398902893066,
2.1567459106445312,
0.1301099956035614,
-0.06279899924993515,
0.1826840043067932,
1.9033019542694092,
0.24239499866962433,
0.05148499831557274,
-1.72082495689392... | [
-284244.34375
] | [
20.13320541381836,
10.781371116638184,
36.89424514770508,
-58.13814926147461,
-39.95694351196289,
44.09069061279297,
-22.43141746520996,
15.651840209960938,
31.116798400878906,
6.6293253898620605,
-10.865860939025879,
53.02769470214844,
-12.562200546264648,
-17.198204040527344,
-13.67965... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
0.7715590000152588,
0.3944920003414154,
0.02791599929332733,
-1.2291940450668335,
-0.30573299527168274,
0.9952369928359985,
-2.0945560932159424,
-0.48891299962997437,
-0.3992120027542114,
2.5865330696105957,
-1.4159820079803467,
-0.7552300095558167,
2.4295198917388916,
1.0968530178070068,
... | [
-284233.59375
] | [
-42.86161422729492,
60.04958724975586,
36.41470718383789,
-16.129091262817383,
-70.59562683105469,
24.371803283691406,
-88.28439331054688,
60.22909927368164,
-41.43266296386719,
37.49547576904297,
7.335491180419922,
37.17156982421875,
15.991018295288086,
13.98934555053711,
-16.6930427551... |
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
0.850462019443512,
1.867722988128662,
-0.2089190036058426,
-0.4103569984436035,
-0.14390799403190613,
-0.2794260084629059,
1.8067810535430908,
-0.9381939768791199,
-0.19749699532985687,
0.581682026386261,
2.629179000854492,
-0.9652569890022278,
1.5924509763717651,
1.189640998840332,
-0.6... | [
-284296
] | [
3.871011972427368,
3.8920223712921143,
-4.924923419952393,
28.167573928833008,
35.68577194213867,
9.613187789916992,
38.8426399230957,
41.39027404785156,
45.64031982421875,
-0.9266539216041565,
-8.404008865356445,
10.525028228759766,
-1.3878931999206543,
12.010701179504395,
3.77099275588... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
0.7241320013999939,
1.5486249923706055,
0.20656399428844452,
-0.78398197889328,
1.4705979824066162,
-0.1917629987001419,
0.0026990000624209642,
-0.714818000793457,
-0.037769000977277756,
2.4763259887695312,
-0.7003690004348755,
-0.8101140260696411,
1.3817789554595947,
2.3043060302734375,
... | [
-284279.15625
] | [
15.199121475219727,
-14.802656173706055,
-14.317087173461914,
-14.33890151977539,
40.53658676147461,
36.53844451904297,
39.18729019165039,
30.215383529663086,
17.864009857177734,
24.695003509521484,
-15.100037574768066,
-15.860785484313965,
-22.492881774902344,
-15.001667022705078,
3.112... |
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5] | [
-0.28661298751831055,
0.29286301136016846,
0.9688439965248108,
-1.3549360036849976,
-0.16520799696445465,
0.1181040033698082,
1.7733479738235474,
-0.34417301416397095,
-0.09209199994802475,
0.43827399611473083,
2.620388984680176,
0.17282499372959137,
-0.09624899923801422,
2.046996116638183... | [
-284311.96875
] | [
11.754167556762695,
-27.35625648498535,
99.00045776367188,
-26.09060287475586,
-61.98084259033203,
-44.95930480957031,
57.56098937988281,
97.6734619140625,
5.491400718688965,
19.91436195373535,
4.693026542663574,
23.587608337402344,
43.243228912353516,
-24.43610191345215,
5.3398327827453... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
1.925225019454956,
-1.1529510021209717,
0.15925100445747375,
0.18852700293064117,
1.6621099710464478,
-0.2193939983844757,
-1.6021020412445068,
-1.149670958518982,
0.0569319985806942,
1.4846680164337158,
-1.684370994567871,
-0.7901390194892883,
2.5827269554138184,
-1.7239960432052612,
0.... | [
-284200.53125
] | [
21.174922943115234,
-5.585042953491211,
82.80557250976562,
86.34571838378906,
-8.330116271972656,
60.20510482788086,
53.569496154785156,
-1.337525486946106,
-38.885589599609375,
29.803482055664062,
42.038352966308594,
42.447792053222656,
-31.967775344848633,
6.700047969818115,
-39.039798... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-1.9745450019836426,
-0.9323359727859497,
0.6597470045089722,
0.24305100739002228,
1.0200289487838745,
-0.03906700015068054,
1.5831090211868286,
-0.9115939736366272,
0.3309969902038574,
-2.1313679218292236,
-2.02618408203125,
0.26933398842811584,
-1.6028449535369873,
-0.7260289788246155,
... | [
-284245.125
] | [
-44.629859924316406,
-68.93292236328125,
-21.3528995513916,
-1.570388674736023,
172.79806518554688,
48.48550033569336,
35.88050842285156,
-129.4385986328125,
-92.35226440429688,
6.15444803237915,
31.938112258911133,
51.12571334838867,
37.29228210449219,
-8.417680740356445,
-2.35415005683... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.922818899154663,
-0.07810699939727783,
0.019843000918626785,
0.6605039834976196,
0.04132400080561638,
-0.12041600048542023,
-1.795667052268982,
-0.13602499663829803,
0.007970999926328659,
3.2221519947052,
0.4743860065937042,
-0.863290011882782,
2.600653886795044,
0.41161999106407166,
1... | [
-284334.15625
] | [
-34.23414611816406,
9.881122589111328,
87.18836212158203,
-69.97869873046875,
-78.2078857421875,
61.974910736083984,
78.21952819824219,
-66.4915771484375,
31.078508377075195,
-9.051071166992188,
10.818017959594727,
5.696916580200195,
58.972835540771484,
10.363214492797852,
-54.5004539489... |
[H+:4].[H:5]/[C:1](=[N:10]/[O-:12])/[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-1.0351409912109375,
0.25336799025535583,
0.9946669936180115,
-0.4893389940261841,
1.2511800527572632,
0.05540100112557411,
1.6558029651641846,
-0.865801990032196,
-0.21553300321102142,
-3.358628988265991,
-1.1003129482269287,
-0.8963950276374817,
-1.1315670013427734,
0.5470920205116272,
... | [
-284173.125
] | [
-70.94300842285156,
-10.531828880310059,
108.78844451904297,
-48.923828125,
34.82421112060547,
-15.230388641357422,
87.52482604980469,
-3.922405481338501,
70.38825988769531,
136.41297912597656,
29.252063751220703,
13.015244483947754,
16.2897891998291,
-27.187795639038086,
-73.73561096191... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
2.439241886138916,
-0.47661998867988586,
-0.1699180006980896,
0.2765809893608093,
0.7845399975776672,
0.08586999773979187,
-2.146362066268921,
0.06965500116348267,
-0.01789899915456772,
2.6826250553131104,
0.1885010004043579,
0.8127149939537048,
3.016263008117676,
-0.09812899678945541,
-... | [
-284281.46875
] | [
-18.4681339263916,
57.3365364074707,
17.673351287841797,
-8.251923561096191,
43.85496520996094,
-46.50435256958008,
57.349788665771484,
14.07966423034668,
-8.114898681640625,
-2.1023871898651123,
-43.52316665649414,
-53.985816955566406,
-32.17832946777344,
-0.8827536106109619,
28.7331371... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4] | [
-0.9254189729690552,
-0.6122840046882629,
0.22033900022506714,
0.3389599919319153,
-1.1901400089263916,
0.6672599911689758,
2.238914966583252,
0.32947900891304016,
-0.28082001209259033,
-2.4704511165618896,
0.6784399747848511,
-0.5996410250663757,
-0.2831070125102997,
1.158187985420227,
... | [
-284264.65625
] | [
8.373492240905762,
-134.83204650878906,
-91.06825256347656,
55.29983139038086,
-15.689360618591309,
64.55563354492188,
-116.67528533935547,
145.2547607421875,
8.353716850280762,
-28.911767959594727,
-27.607940673828125,
-29.522165298461914,
-64.68843841552734,
-42.86747741699219,
-71.715... |
[H:8][C:3]1([O:14][C:1](=[N:10][H:4])[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9] | [
1.3302099704742432,
-0.057927001267671585,
0.1352500021457672,
-1.5588480234146118,
0.5839449763298035,
0.6969320178031921,
-0.6056050062179565,
-1.1608259677886963,
-0.518733024597168,
3.075028896331787,
0.6644859910011292,
0.30909401178359985,
1.130012035369873,
1.923354983329773,
-0.2... | [
-284257.625
] | [
-10.93838882446289,
-13.625391006469727,
-29.32623863220215,
-26.113170623779297,
-1.5187580585479736,
-77.70234680175781,
-123.07293701171875,
-94.34083557128906,
-2.911060094833374,
-7.290530681610107,
-18.53293228149414,
-13.927931785583496,
34.48538589477539,
39.148765563964844,
6.51... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
0.7139760255813599,
1.461150050163269,
0.3647420108318329,
-0.7237399816513062,
1.4513540267944336,
-0.2567020058631897,
-0.015622000209987164,
-0.7559009790420532,
0.03378099948167801,
2.3716719150543213,
-1.2941110134124756,
-0.6184319853782654,
1.5154240131378174,
2.313246011734009,
0... | [
-284236.5
] | [
17.92426872253418,
9.525641441345215,
-5.738287448883057,
-15.966747283935547,
41.192047119140625,
58.136138916015625,
33.5023193359375,
29.77710723876953,
-8.408087730407715,
5.121431827545166,
109.06304168701172,
66.08390808105469,
-48.41658020019531,
-44.57619857788086,
-2.90986609458... |
[H:9][C:3](=[O:14])[O:13][N:11]([H:8])/[C:2](=[N:10]/[H:7])/[C:1]([H:5])([H:6])[O:12][H:4] | [
-2.0068209171295166,
-0.25297099351882935,
-0.17321400344371796,
-0.8434730172157288,
0.7587509751319885,
0.16471800208091736,
1.9487810134887695,
-0.2582789957523346,
-0.30186399817466736,
-0.37754198908805847,
-1.3451440334320068,
-0.07723300158977509,
-2.9860188961029053,
-0.09875400364... | [
-284264.875
] | [
-10.200778007507324,
-12.072423934936523,
10.601690292358398,
-3.5829358100891113,
1.0691872835159302,
-49.022064208984375,
1.605244755744934,
5.804015159606934,
-28.54877471923828,
-100.03797912597656,
-41.72283935546875,
18.45660400390625,
40.652320861816406,
0.10832831263542175,
-32.7... |
[H:7][C@@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
-1.2935980558395386,
0.36566001176834106,
-0.08415400236845016,
-0.07812300324440002,
-0.2892169952392578,
0.5121610164642334,
1.2969249486923218,
0.22372199594974518,
0.06694100052118301,
-1.9773770570755005,
2.0608410835266113,
-0.5085229873657227,
-0.1969289928674698,
2.142911911010742,... | [
-284305.96875
] | [
-81.5913314819336,
-156.60885620117188,
86.61453247070312,
13.078763961791992,
-40.975738525390625,
6.492985725402832,
13.803351402282715,
-21.85172462463379,
15.186456680297852,
4.96557092666626,
15.359893798828125,
-8.852922439575195,
-61.22584915161133,
-43.10042953491211,
-15.7362308... |
[H+:7].[H:6]/[C-:2]=[O+:13]/[N:11]([H:8])[C+:3]([H:9])[O-:14].[H:4][N+:10](=[C-:1][O-:12])[H:5] | [
-1.6028720140457153,
0.2619290053844452,
-0.06207599863409996,
-0.8480340242385864,
-1.2344269752502441,
-0.4857020080089569,
1.9870660305023193,
0.3252109885215759,
0.44723498821258545,
-0.9239540100097656,
2.4508450031280518,
0.0775739997625351,
0.14336499571800232,
1.1350070238113403,
... | [
-284228.5
] | [
125.5962142944336,
1.981123924255371,
-4.058657646179199,
-40.826229095458984,
34.048343658447266,
81.8513412475586,
52.487735748291016,
108.83717346191406,
-19.406597137451172,
1.3919641971588135,
-88.60823059082031,
-18.227270126342773,
-66.0550537109375,
28.223854064941406,
74.5734176... |
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.5190789699554443,
1.5090570449829102,
-0.4172399938106537,
-0.42477500438690186,
0.4777120053768158,
0.7763040065765381,
-1.6574629545211792,
0.003916999790817499,
-0.016286000609397888,
1.425845980644226,
2.426651954650879,
0.053293000906705856,
1.0112160444259644,
1.720689058303833,
... | [
-284291.46875
] | [
17.469745635986328,
-32.16631317138672,
-84.65125274658203,
-5.692795753479004,
-24.417451858520508,
5.183809757232666,
-37.67336654663086,
29.652870178222656,
18.39527130126953,
-25.07255744934082,
30.565336227416992,
50.03024673461914,
32.86425018310547,
-4.153596878051758,
16.71680641... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.3619420528411865,
0.21787799894809723,
-0.05303499847650528,
-0.6010209918022156,
-0.8465449810028076,
0.659857988357544,
-2.110517978668213,
0.21304500102996826,
-0.5327500104904175,
3.365515947341919,
0.5067960023880005,
-0.7348870038986206,
2.9844939708709717,
-1.112481951713562,
-0... | [
-284302.875
] | [
56.248008728027344,
46.107215881347656,
16.539552688598633,
58.54924392700195,
-71.17801666259766,
69.35224151611328,
2.281818389892578,
62.002872467041016,
57.213191986083984,
-39.52763366699219,
-10.82333755493164,
18.704776763916016,
-26.354969024658203,
35.678375244140625,
-0.7265181... |
[H+:4].[H+:8].[H:9][C:3]1=[N:10][O:13][C@@:2]([O:14][N-:11]1)([H:7])[C:1]([H:5])([H:6])[O-:12] | [
-2.1129040718078613,
0.35269400477409363,
0.35682201385498047,
-0.44235900044441223,
0.404556006193161,
0.6919059753417969,
2.0398669242858887,
-0.27769801020622253,
-0.30689001083374023,
-0.8573309779167175,
-1.0233759880065918,
-0.8136500120162964,
-2.6326639652252197,
-0.226783007383346... | [
-284140.6875
] | [
66.03032684326172,
9.170307159423828,
-116.2566146850586,
-70.48699951171875,
-26.67878532409668,
13.873586654663086,
-13.693129539489746,
65.14569854736328,
39.975555419921875,
-122.3485107421875,
48.99045181274414,
1.3626731634140015,
-22.037900924682617,
-21.017227172851562,
43.531726... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4] | [
-1.0830060243606567,
0.5170149803161621,
0.0951479971408844,
1.2547210454940796,
0.4883210062980652,
0.08856599777936935,
2.333681106567383,
-0.5707229971885681,
0.08561000227928162,
-2.5465879440307617,
-1.9469289779663086,
0.40474599599838257,
-2.8959879875183105,
0.5786010026931763,
-... | [
-284286.3125
] | [
79.39200592041016,
60.453128814697266,
-43.00629425048828,
-9.119355201721191,
-39.910823822021484,
9.386592864990234,
64.27936553955078,
-1.8442541360855103,
12.312493324279785,
-4.9772467613220215,
-23.48994255065918,
28.170190811157227,
-25.92765235900879,
-13.317732810974121,
-0.8363... |
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
-1.217278003692627,
-0.16319599747657776,
0.03464899957180023,
0.1130720004439354,
0.43136000633239746,
0.5259389877319336,
1.3694100379943848,
-0.3185819983482361,
-0.07236900180578232,
-2.8283989429473877,
0.20898599922657013,
-1.0794650316238403,
-1.9024109840393066,
1.7168190479278564,... | [
-284337.625
] | [
-29.540584564208984,
47.7413444519043,
-12.938214302062988,
-11.160867691040039,
34.12348556518555,
55.313228607177734,
10.328348159790039,
-0.9848077893257141,
-6.632280349731445,
-12.450098991394043,
3.2404160499572754,
-5.199121952056885,
1.892621397972107,
-65.19820404052734,
29.1039... |
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7] | [
0.5567409992218018,
-0.3798849880695343,
-0.12489499896764755,
-1.7003690004348755,
-0.9436140060424805,
0.23440000414848328,
-1.060690999031067,
1.2866259813308716,
0.14260299503803253,
3.097946882247925,
0.4985170066356659,
-0.8548480272293091,
3.432389974594116,
-0.03304700180888176,
... | [
-284288.09375
] | [
39.8164176940918,
39.83354949951172,
36.63945007324219,
-29.56256675720215,
68.31075286865234,
46.86496353149414,
-41.96363067626953,
85.38420104980469,
13.026533126831055,
3.769925594329834,
-7.6740336418151855,
-2.0720953941345215,
-7.940762996673584,
17.590129852294922,
-32.9912567138... |
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
-0.19818900525569916,
1.7994279861450195,
0.12028799951076508,
-0.895222008228302,
0.4840939939022064,
0.037418000400066376,
2.2081470489501953,
-0.35369598865509033,
0.2999059855937958,
0.5539550185203552,
1.890800952911377,
-0.6359419822692871,
-0.9549739956855774,
2.5352048873901367,
... | [
-284277.3125
] | [
-45.976646423339844,
19.573402404785156,
10.8106050491333,
27.196245193481445,
15.56698226928711,
-11.305707931518555,
14.467836380004883,
9.274336814880371,
11.656460762023926,
17.921382904052734,
-4.050640106201172,
-2.0628044605255127,
0.4308135211467743,
6.278838157653809,
6.01406097... |
[H+:9].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[H:8])/[O-:14] | [
-3.1251120567321777,
-0.19893799722194672,
0.08678600192070007,
-0.7010489702224731,
0.2382420003414154,
-0.1816219985485077,
1.756147027015686,
-0.2907460033893585,
0.0698079988360405,
-2.983314037322998,
0.5751789808273315,
0.8441179990768433,
-3.562027931213379,
0.11539600044488907,
-... | [
-284213.25
] | [
-40.48865509033203,
-41.921512603759766,
56.201602935791016,
-95.07984161376953,
103.21501159667969,
89.19107818603516,
37.571475982666016,
82.97559356689453,
-75.00225067138672,
-29.35000228881836,
12.945723533630371,
-9.410249710083008,
12.836822509765625,
-8.003937721252441,
24.359951... |
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.1844509840011597,
0.3054620027542114,
0.04945100098848343,
-0.03140399977564812,
-0.4492869973182678,
0.5405679941177368,
-1.315835952758789,
0.20705999433994293,
0.07508199661970139,
3.3770029544830322,
-0.4002789855003357,
-0.4504599869251251,
1.938060998916626,
-1.4334759712219238,
... | [
-284322.21875
] | [
49.05987548828125,
25.918947219848633,
-16.27418327331543,
-10.7913818359375,
-0.5770406723022461,
42.85221481323242,
-15.109288215637207,
-104.34931182861328,
-56.82720184326172,
-104.34162902832031,
14.492729187011719,
23.92317008972168,
-0.5538910627365112,
-14.22036075592041,
9.39043... |
[H+:9].[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O-:14] | [
1.7427150011062622,
-0.3009360134601593,
-0.04900199919939041,
-0.7245399951934814,
0.2808710038661957,
-0.1941940039396286,
-1.9135229587554932,
-0.7297559976577759,
0.034067001193761826,
2.77646803855896,
1.4749950170516968,
1.0580710172653198,
1.2473640441894531,
1.7399810552597046,
-... | [
-284216.09375
] | [
18.889122009277344,
44.51070022583008,
25.79739761352539,
14.363504409790039,
-30.041810989379883,
12.851740837097168,
39.841224670410156,
-74.37142944335938,
9.940134048461914,
-73.48981475830078,
-33.38479232788086,
-93.2340087890625,
85.47532653808594,
-43.08545684814453,
86.711967468... |
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6] | [
-0.7884550094604492,
1.4636770486831665,
0.036584001034498215,
0.7740669846534729,
1.4837650060653687,
-0.10625799745321274,
0.010851000435650349,
-0.6905289888381958,
0.0006089999806135893,
-2.7502129077911377,
-0.6958320140838623,
-0.5231940150260925,
-1.107753038406372,
1.65060698986053... | [
-284290.28125
] | [
17.505529403686523,
4.338923931121826,
6.332802772521973,
-30.073020935058594,
2.164187431335449,
15.43842601776123,
-6.146960735321045,
-5.531187534332275,
-3.7990896701812744,
-5.157116889953613,
-3.826777219772339,
-0.14467491209506989,
6.116474628448486,
2.4442403316497803,
-13.32703... |
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9] | [
-0.9022300243377686,
0.23216000199317932,
1.0576430559158325,
-0.6081079840660095,
1.4654580354690552,
0.28935500979423523,
1.4034940004348755,
-0.8495950102806091,
-0.2700670063495636,
-2.195751905441284,
-1.6877729892730713,
-0.987608015537262,
-0.6911380290985107,
0.11223199963569641,
... | [
-284263.6875
] | [
-18.542165756225586,
-46.361385345458984,
-27.7869930267334,
15.971098899841309,
8.178625106811523,
5.793788909912109,
26.045894622802734,
7.59033727645874,
-3.891139030456543,
23.02635955810547,
52.26182556152344,
16.704023361206055,
8.482688903808594,
3.272125005722046,
2.7905213832855... |
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5] | [
-1.8009209632873535,
1.6934130191802979,
0.11752799898386002,
-0.6996219754219055,
-1.5631120204925537,
-0.09308700263500214,
1.667348027229309,
0.6658250093460083,
0.3454520106315613,
-2.1911940574645996,
2.0785510540008545,
-0.9726740121841431,
-1.8180010318756104,
2.3708980083465576,
... | [
-284199.25
] | [
26.399316787719727,
-58.34947967529297,
-10.536251068115234,
-27.775161743164062,
-43.258419036865234,
-17.800451278686523,
60.55914306640625,
140.58265686035156,
-102.11764526367188,
21.389690399169922,
-35.34056091308594,
66.40726470947266,
4.908559322357178,
0.6927056312561035,
-15.90... |
[H:9][C:3](=[O:14])[O:13]/[N:11]=[C:2](\[C:1]([H:4])([H:5])[H:6])/[N:10]([H:7])[O:12][H:8] | [
1.3380839824676514,
1.8346409797668457,
-0.06202299892902374,
0.9509289860725403,
0.41579800844192505,
-0.0017300000181421638,
-2.410994052886963,
0.15861499309539795,
0.031140999868512154,
1.011916995048523,
2.3605990409851074,
-0.8995410203933716,
0.9822970032691956,
2.3945980072021484,
... | [
-284229.75
] | [
15.14423942565918,
-19.46241569519043,
87.98191833496094,
-17.194303512573242,
-21.36252784729004,
1.3408695459365845,
72.02723693847656,
-60.11539840698242,
-4.790613651275635,
4.213399887084961,
15.613603591918945,
-38.0744743347168,
-5.678621768951416,
-12.662237167358398,
-17.3730659... |
[H:7][C:3](=[N:10][O:13][C:2](=[N:11][O:14][H:9])[O:12][C:1]([H:4])([H:5])[H:6])[H:8] | [
-2.701246976852417,
-0.9745270013809204,
0.10527600347995758,
-0.540897011756897,
0.14654499292373657,
-0.14019200205802917,
2.8626739978790283,
-0.7947940230369568,
-0.03612799942493439,
-2.927299976348877,
-1.0443569421768188,
1.3468470573425293,
-2.751594066619873,
0.10861799865961075,
... | [
-284165.84375
] | [
7.641190052032471,
41.762733459472656,
-14.846688270568848,
0.3992469608783722,
-13.99719524383545,
48.74916076660156,
26.677032470703125,
-79.14120483398438,
81.26546478271484,
6.178847312927246,
-0.9614091515541077,
-91.97239685058594,
-33.140377044677734,
-39.9779167175293,
29.9552116... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
-0.3139429986476898,
-0.4732150137424469,
0.19964100420475006,
1.0452009439468384,
-1.1890449523925781,
0.44404301047325134,
2.2035679817199707,
-0.42337700724601746,
-0.2229669988155365,
-0.1469859927892685,
1.8247300386428833,
-0.6516450047492981,
0.5571590065956116,
0.9449229836463928,
... | [
-284250.0625
] | [
54.91423797607422,
-8.753690719604492,
44.14427185058594,
-8.708446502685547,
13.974761962890625,
8.707260131835938,
35.0091438293457,
52.15006637573242,
-19.413013458251953,
12.45276165008545,
3.2040350437164307,
-17.206039428710938,
-16.44283103942871,
19.2863826751709,
-10.16228103637... |
[H+:8].[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13]/[N:11]=[C:3](\[H:9])/[O-:14])[H:5] | [
0.17013800144195557,
2.0925168991088867,
-0.038492001593112946,
-1.6019760370254517,
-0.6736069917678833,
0.011033999733626842,
1.3038870096206665,
-0.3582409918308258,
-0.33514899015426636,
0.6277509927749634,
2.8891210556030273,
0.5668839812278748,
0.3831160068511963,
2.045975923538208,
... | [
-284162.875
] | [
-105.11123657226562,
-31.90224838256836,
109.02204895019531,
-76.74689483642578,
-98.52450561523438,
-11.277192115783691,
25.448715209960938,
41.507137298583984,
-42.98164749145508,
-1.1484249830245972,
-13.745549201965332,
-5.577481746673584,
-7.434047222137451,
-7.221338272094727,
10.3... |
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4] | [
-1.5974730253219604,
0.11947499960660934,
-0.08213300257921219,
-0.655456006526947,
-1.1329859495162964,
0.04178899899125099,
2.0224850177764893,
0.2525010108947754,
-0.5954189896583557,
-0.45766299962997437,
0.9301810264587402,
0.9698259830474854,
-0.6607400178909302,
-1.5054949522018433,... | [
-284284.09375
] | [
-21.40666389465332,
6.082064151763916,
-11.437483787536621,
-59.70553970336914,
20.257539749145508,
115.97201538085938,
67.57172393798828,
84.0533447265625,
-21.245849609375,
15.868865013122559,
25.786184310913086,
10.788405418395996,
19.966489791870117,
-14.581989288330078,
-5.087723731... |
[H+:8].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]/[O:14][H:9])/[N:10]([H:7])[O:12][C-:3]=[O:13] | [
-0.8688390254974365,
1.8865280151367188,
0.28091201186180115,
-0.8747000098228455,
0.506630003452301,
-0.14625099301338196,
2.202812910079956,
-0.35069701075553894,
0.41816800832748413,
-0.15076999366283417,
2.514815092086792,
-0.2213210016489029,
-1.9552110433578491,
2.319801092147827,
... | [
-284211.53125
] | [
-44.45866775512695,
93.53952026367188,
33.15956115722656,
-142.90069580078125,
-17.38002586364746,
65.33866882324219,
131.6719970703125,
19.540189743041992,
-81.90837097167969,
7.6871747970581055,
3.8200953006744385,
-10.06769847869873,
57.73391342163086,
-21.026899337768555,
15.86420440... |
[H:9][C:3]1=[N:11][O:14][C@@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4] | [
-1.732153058052063,
-0.5060799717903137,
-0.22592799365520477,
-0.3648129999637604,
-0.15550699830055237,
0.3454050123691559,
1.9759869575500488,
0.3786650002002716,
0.17749999463558197,
-2.553514003753662,
1.1625779867172241,
-0.14851100742816925,
-2.0553510189056396,
-1.6610549688339233,... | [
-284231.96875
] | [
6.70888090133667,
-82.64592742919922,
-51.0199089050293,
-44.305519104003906,
27.64583969116211,
-12.665660858154297,
116.96598815917969,
-80.91094207763672,
8.669853210449219,
-22.905418395996094,
-63.87122344970703,
48.369686126708984,
28.66291618347168,
56.654178619384766,
3.633290529... |
[H:8][C:3]1([C:2]([O:13][N:11](/[C:1](=[N:10]/[O:12][H:4])/[O:14]1)[H:5])([H:6])[H:7])[H:9] | [
0.6030349731445312,
-0.3082819879055023,
0.08579900115728378,
-2.0568339824676514,
0.30364200472831726,
0.3420419991016388,
-1.1083379983901978,
1.373947024345398,
-0.22700099647045135,
2.2997219562530518,
1.204990029335022,
-0.1443839967250824,
-0.07517000287771225,
-2.132657051086426,
... | [
-284249.71875
] | [
-18.903274536132812,
-31.74884796142578,
-16.15506935119629,
40.60105895996094,
-65.30513000488281,
-74.95246124267578,
-40.0070686340332,
15.831295013427734,
57.46531677246094,
-4.443010330200195,
-10.47484016418457,
2.0288379192352295,
-1.7706893682479858,
6.595361232757568,
5.88571262... |
[H+:8].[H:5][C:1]([H:6])([C:2](=[O:14])[O:13][H:7])[N:10](/[C-:3]=[N:11]\[H:9])[O:12][H:4] | [
-0.16560499370098114,
-0.7139530181884766,
0.09150999784469604,
-1.6699899435043335,
-0.11463800072669983,
-0.285196989774704,
2.343074083328247,
0.06282100081443787,
0.22163599729537964,
0.1135839968919754,
2.2060298919677734,
-0.1188569962978363,
-0.1474280059337616,
-1.9136940240859985,... | [
-284187.875
] | [
-30.883743286132812,
-36.376712799072266,
-46.69993209838867,
36.380882263183594,
-38.91024398803711,
47.63945770263672,
-27.35851287841797,
-3.4808781147003174,
-19.956409454345703,
25.176427841186523,
-84.61308288574219,
84.9045181274414,
16.195363998413086,
64.94908905029297,
-20.1639... |
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6] | [
-0.7493910193443298,
1.7678749561309814,
-0.31205499172210693,
0.356673002243042,
-0.27579599618911743,
-0.09968899935483932,
-1.8903889656066895,
-0.9145910143852234,
-0.16705699265003204,
-0.26691898703575134,
2.6536099910736084,
-0.5952680110931396,
-1.4781359434127808,
1.94954502582550... | [
-284286.65625
] | [
-12.441375732421875,
-16.752431869506836,
3.6428020000457764,
74.99364471435547,
-62.11015701293945,
3.5711379051208496,
-9.105974197387695,
32.55998611450195,
55.49029541015625,
9.389620780944824,
32.98995590209961,
-10.875327110290527,
11.51054573059082,
-10.403447151184082,
-14.301687... |
[H+:7].[H:8][C:3](=[O:13])[N-:10]/[C:2](=[N:11]/[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4] | [
-0.43368399143218994,
1.1284350156784058,
0.637969970703125,
-0.47137001156806946,
-0.11335700005292892,
-0.11977799981832504,
1.8842190504074097,
-0.21041199564933777,
-0.08234299719333649,
-0.5076770186424255,
2.005645990371704,
-1.2114510536193848,
-1.5765869617462158,
1.590926051139831... | [
-284227.375
] | [
-70.3984146118164,
14.918448448181152,
31.05434799194336,
-117.86070251464844,
-46.198631286621094,
5.9123921394348145,
97.59500122070312,
19.343395233154297,
76.27197265625,
37.713775634765625,
-5.566470623016357,
68.60521697998047,
78.05599212646484,
-43.09016036987305,
-4.757995605468... |
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
1.293565034866333,
0.1454640030860901,
0.004612000193446875,
-0.006225000135600567,
-0.36527198553085327,
0.5922899842262268,
-1.1921989917755127,
0.33667901158332825,
0.007294000126421452,
2.2096049785614014,
1.874297022819519,
-0.3624669909477234,
0.5398179888725281,
2.1423630714416504,
... | [
-284350.875
] | [
-47.55601119995117,
-13.156817436218262,
9.029891967773438,
3.181461811065674,
38.92142105102539,
27.858768463134766,
-28.140615463256836,
-55.57646942138672,
-15.172890663146973,
-11.237859725952148,
7.3464765548706055,
2.8121330738067627,
20.088733673095703,
-32.04739761352539,
-7.7465... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.3840439319610596,
-0.4795440137386322,
-0.48604801297187805,
-0.3311440050601959,
0.783748984336853,
-0.16860699653625488,
-1.5625499486923218,
-1.0514500141143799,
-0.2871679961681366,
2.8718109130859375,
-1.411870002746582,
-0.5633429884910583,
1.7865910530090332,
-0.2991729974746704,
... | [
-284294.53125
] | [
1.1056097745895386,
52.40105438232422,
-22.97495460510254,
45.087955474853516,
66.03861236572266,
29.91342544555664,
-13.863435745239258,
-12.88489818572998,
28.04994010925293,
15.825687408447266,
-21.780561447143555,
-0.1701676845550537,
2.1787302494049072,
-3.6763498783111572,
-0.18209... |
[H:7][C:3](=[N:10][O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[N:11]([H:8])[O:14][H:9] | [
-3.0838310718536377,
-0.8822219967842102,
-0.0705299973487854,
-1.9963229894638062,
0.12882299721240997,
0.04376399889588356,
1.2677990198135376,
-0.0766180008649826,
0.25018998980522156,
-2.961035966873169,
-1.4491510391235352,
0.8838719725608826,
-2.819364070892334,
-1.533545970916748,
... | [
-284275.21875
] | [
-21.10846519470215,
7.650739669799805,
34.6513786315918,
-2.2494988441467285,
7.841363906860352,
-14.00175666809082,
7.3828840255737305,
13.347999572753906,
-16.8837890625,
-9.305608749389648,
-0.9832661747932434,
-17.3507022857666,
-15.791097640991211,
0.5514802932739258,
1.767856359481... |
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5] | [
1.4977359771728516,
0.07140500098466873,
-0.22258000075817108,
-0.5327460169792175,
0.11401800066232681,
1.0570249557495117,
-2.133441925048828,
0.06685499846935272,
-0.6268969774246216,
2.099320888519287,
-1.7288719415664673,
-0.26922500133514404,
3.3351080417633057,
-0.6890619993209839,
... | [
-284280.0625
] | [
88.73273468017578,
65.9158935546875,
55.45466995239258,
-51.322322845458984,
-33.32682800292969,
-1.872231125831604,
-27.0168514251709,
-3.015446901321411,
31.6529541015625,
44.678401947021484,
26.67985725402832,
22.343076705932617,
-49.92228698730469,
-6.711421012878418,
78.446388244628... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.