smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[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] | [
-2.064889907836914,
0.20044399797916412,
0.016746999695897102,
-0.5188120007514954,
0.6697490215301514,
0.0040790000930428505,
1.9550230503082275,
-0.4508109986782074,
-0.2943210005760193,
-1.459939956665039,
-1.6608010530471802,
-0.4693700075149536,
-2.4784419536590576,
0.7287120223045349... | [
-284269.59375
] | [
72.44927978515625,
99.3360366821289,
14.083892822265625,
-19.23326873779297,
36.186676025390625,
-31.45082664489746,
119.3644790649414,
61.029075622558594,
98.52084350585938,
-59.179927825927734,
53.97968292236328,
39.48805618286133,
-1.298897385597229,
-18.032175064086914,
-0.7857558727... |
[H+:4].[H:5]/[C:1](=[N:10]/[O:12][H:7])/[C:2]([O-:13])(/[C:3](=[N:11]\[O:14][H:9])/[H:8])[H:6] | [
1.2879149913787842,
0.9836230278015137,
-0.3498919904232025,
0.04340900108218193,
1.062582015991211,
0.7138890027999878,
-1.0519540309906006,
1.009382963180542,
-0.4152050018310547,
2.0336201190948486,
-2.222529888153076,
-0.4029799997806549,
1.9668560028076172,
1.8299599885940552,
-0.80... | [
-284156.21875
] | [
54.37979507446289,
-6.791512489318848,
22.801162719726562,
55.68316650390625,
-113.75894165039062,
-23.936420440673828,
7.736467361450195,
-15.322418212890625,
62.65760040283203,
-76.41242218017578,
103.07035064697266,
-3.5709779262542725,
-38.90123748779297,
-28.515884399414062,
32.0459... |
[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] | [
-0.31309399008750916,
1.8111549615859985,
0.0028200000524520874,
-0.8658530116081238,
0.4111819863319397,
-0.1917549967765808,
2.1816320419311523,
-0.2532230019569397,
0.40270501375198364,
0.12871100008487701,
2.2095870971679688,
-0.8970170021057129,
-1.0634469985961914,
2.541675090789795,... | [
-284263.78125
] | [
6.958535194396973,
18.246633529663086,
36.884056091308594,
13.211124420166016,
80.8033676147461,
46.786109924316406,
22.08745002746582,
26.92226791381836,
-84.35233306884766,
6.902184963226318,
1.6109378337860107,
-6.279342174530029,
-4.042567253112793,
-17.58971405029297,
-16.1049060821... |
[H+:4].[H+:7].[H+:8].[H:9]/[C:3](=[C-:2]\[O:13][N:11]([H:6])/[C:1](=[N:10]\[O-:12])/[H:5])/[O-:14] | [
2.2592809200286865,
-0.6872190237045288,
-0.0986580029129982,
-1.4504159688949585,
-0.7073000073432922,
0.3712550103664398,
-2.4441170692443848,
0.2953700125217438,
-0.39508599042892456,
0.5588510036468506,
1.0663679838180542,
0.5118309855461121,
3.1426429748535156,
-1.546280026435852,
-... | [
-284090.25
] | [
32.21327590942383,
-31.73556900024414,
-7.579318523406982,
-39.2235221862793,
15.215627670288086,
5.9656662940979,
113.44403076171875,
-56.39656066894531,
-33.88963317871094,
89.85889434814453,
44.95559310913086,
-51.66755676269531,
-62.328941345214844,
63.44465255737305,
42.735332489013... |
[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] | [
-1.6214489936828613,
-0.23756100237369537,
0.033775001764297485,
-1.056095004081726,
1.1499650478363037,
-0.4726719856262207,
2.187648057937622,
-0.22217099368572235,
0.4054099917411804,
-0.07005299627780914,
-1.468783974647522,
-0.5884929895401001,
-1.346837043762207,
1.9687080383300781,
... | [
-284289.9375
] | [
-81.71219635009766,
14.169666290283203,
51.989112854003906,
60.33391189575195,
-72.69427490234375,
-45.10352325439453,
-4.34078311920166,
-31.16654396057129,
102.5684814453125,
-57.25319290161133,
22.424442291259766,
10.37911319732666,
-23.593597412109375,
32.25413131713867,
39.327754974... |
[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] | [
-2.9858500957489014,
-0.119098000228405,
0.2910420000553131,
-0.6777229905128479,
0.04001900181174278,
-0.1720779985189438,
1.7930419445037842,
-0.20392699539661407,
0.11097799986600876,
-2.6960361003875732,
0.4188689887523651,
1.1553380489349365,
-3.6606268882751465,
0.5006549954414368,
... | [
-284359.15625
] | [
-77.21965789794922,
3.0907132625579834,
15.06993293762207,
-54.6092529296875,
67.8662338256836,
-14.045205116271973,
5.518335819244385,
14.916043281555176,
-54.67721939086914,
-4.342123031616211,
31.15057945251465,
16.88857650756836,
38.24722671508789,
-22.610469818115234,
21.36466217041... |
[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] | [
0.5538359880447388,
-0.374424010515213,
-0.008954999968409538,
-1.9838390350341797,
0.4652090072631836,
-0.14885899424552917,
-1.6350840330123901,
-0.8547040224075317,
0.28568100929260254,
3.3722410202026367,
-0.3211449980735779,
0.26370900869369507,
1.0252139568328857,
1.4199639558792114,... | [
-284164.4375
] | [
-79.33209991455078,
17.263824462890625,
38.18927764892578,
-39.40432357788086,
45.28090286254883,
-75.41188049316406,
77.99168395996094,
-19.556848526000977,
93.9940185546875,
-75.48046875,
107.83601379394531,
-46.75471878051758,
-66.75154113769531,
-27.865163803100586,
-45.5199546813964... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[N:10]([H:7])[C:3](=[O:13])[N:11]([H:8])[O:14][H:9] | [
2.140130043029785,
-1.262181043624878,
0.5099470019340515,
1.5331549644470215,
0.06003500148653984,
-0.06477399915456772,
-0.8768789768218994,
0.6947590112686157,
-0.02583100087940693,
1.864393949508667,
-1.8842159509658813,
-0.43796300888061523,
3.200782060623169,
-0.9319030046463013,
0... | [
-284275.75
] | [
-12.375500679016113,
24.545862197875977,
-79.53980255126953,
-38.68266677856445,
9.104423522949219,
-1.1954143047332764,
-96.27532958984375,
120.96256256103516,
93.23168182373047,
21.3705997467041,
9.238987922668457,
37.28371047973633,
-10.535768508911133,
-31.149383544921875,
24.1938076... |
[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] | [
1.760004997253418,
-0.3651120066642761,
0.42834100127220154,
0.2489430010318756,
-0.24940499663352966,
0.6089680194854736,
-1.9776320457458496,
0.3354719877243042,
-0.16841299831867218,
2.2803590297698975,
1.1321749687194824,
-0.9979789853096008,
2.093297004699707,
0.21756599843502045,
1... | [
-284225.28125
] | [
13.316118240356445,
36.62690734863281,
2.7894601821899414,
101.44725036621094,
19.67648696899414,
0.39985767006874084,
78.6381607055664,
-6.312534332275391,
3.871055841445923,
-7.292881011962891,
-55.493995666503906,
36.04636001586914,
24.36863136291504,
40.937599182128906,
69.9743728637... |
[H+:4].[H+:5].[H+:6].[H:9][C+:3]([O-:14])[O:13][C+:2]([N-:10][C-3:1])[N:11]([H:7])[O:12][H:8] | [
2.567091941833496,
-0.20408999919891357,
0.5417450070381165,
0.4815309941768646,
-0.30577099323272705,
-0.3555060029029846,
-1.8470840454101562,
-0.8380950093269348,
-0.01394800003618002,
3.2008559703826904,
0.16107599437236786,
-0.7155519723892212,
3.327538013458252,
-0.8060359954833984,
... | [
-284209.28125
] | [
19.18593406677246,
29.071016311645508,
-26.12106704711914,
13.545967102050781,
74.93977355957031,
11.300362586975098,
39.37704849243164,
31.232440948486328,
3.3973844051361084,
-18.612781524658203,
-3.7476248741149902,
107.63496398925781,
-56.51517868041992,
29.50653648376465,
-86.455184... |
[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] | [
0.8376010060310364,
0.4931870102882385,
-0.03966199979186058,
-0.6116790175437927,
0.9342659711837769,
0.2726399898529053,
-1.787971019744873,
-0.08287099748849869,
-0.08178699761629105,
1.75034499168396,
2.3442740440368652,
0.4119560122489929,
2.7309250831604004,
1.1083780527114868,
-0.... | [
-284305.125
] | [
-5.708315849304199,
-40.60001754760742,
34.67340087890625,
-5.367171764373779,
-6.364212512969971,
-24.846670150756836,
-73.16629791259766,
66.30896759033203,
21.230833053588867,
3.0118086338043213,
-74.55004119873047,
-61.136688232421875,
-33.22044372558594,
8.834381103515625,
19.262447... |
[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] | [
-3.228261947631836,
-0.27566900849342346,
0.20567800104618073,
-1.775109052658081,
0.29823198914527893,
-0.14587600529193878,
1.4296389818191528,
-0.9752879738807678,
-0.03782600164413452,
-3.8640670776367188,
-0.8241990208625793,
-0.6652020215988159,
-2.84094500541687,
-1.2782260179519653... | [
-284222.625
] | [
-16.858497619628906,
-95.60581970214844,
26.196203231811523,
-0.8471968173980713,
-6.565110683441162,
34.99808883666992,
75.27088928222656,
-65.77615356445312,
2.4512641429901123,
45.870216369628906,
37.006752014160156,
38.24143981933594,
-31.144821166992188,
62.36258316040039,
-40.69604... |
[H:7][C:3](=[N:10][O:13][H:8])[C:2](=[N:11][O:14][H:9])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.4419169425964355,
-1.246533989906311,
0.21291600167751312,
-0.2542850077152252,
-0.014554999768733978,
-0.001487000030465424,
1.0918300151824951,
-0.41758298873901367,
0.15085600316524506,
-2.701503038406372,
-2.2405779361724854,
-0.14300799369812012,
-3.1040430068969727,
-0.39391100406... | [
-284244
] | [
3.031183958053589,
72.68128967285156,
-42.74651336669922,
-18.95008087158203,
39.73625946044922,
29.324115753173828,
44.068458557128906,
-40.45291519165039,
-22.78313636779785,
-0.03581179678440094,
5.265759468078613,
6.577380657196045,
5.182290554046631,
-35.782081604003906,
0.825249612... |
[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] | [
0.5167120099067688,
-0.2939940094947815,
-0.23082399368286133,
-1.8214080333709717,
-0.9453049898147583,
0.2549009919166565,
-0.919393002986908,
1.3095769882202148,
0.2382729947566986,
3.0774519443511963,
0.7789760231971741,
-0.3728260099887848,
3.4953229427337646,
-0.46653300523757935,
... | [
-284284.34375
] | [
71.3954086303711,
-3.083146572113037,
-4.507791996002197,
27.282136917114258,
33.100242614746094,
-14.941438674926758,
-38.24996566772461,
12.844672203063965,
-22.817781448364258,
5.068093776702881,
-4.9589314460754395,
9.868363380432129,
-9.564584732055664,
12.991923332214355,
-15.92420... |
[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] | [
-1.349020004272461,
0.1738860011100769,
0.0860539972782135,
-0.6586530208587646,
-1.1800769567489624,
0.24608799815177917,
1.9107199907302856,
0.34758898615837097,
-0.4861629903316498,
-2.7846829891204834,
-0.8760970234870911,
-0.7869269847869873,
-0.8536319732666016,
-1.8982579708099365,
... | [
-284284.34375
] | [
11.907058715820312,
121.55158996582031,
-11.55855655670166,
1.5697163343429565,
43.9288330078125,
11.455843925476074,
57.595252990722656,
133.37753295898438,
-4.002754211425781,
16.438194274902344,
60.97993850708008,
11.069016456604004,
25.606306076049805,
21.776153564453125,
-0.01915338... |
[H+:8].[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])/[C:3](=[N:11]/[H:9])/[O-:14] | [
2.4948830604553223,
0.6170420050621033,
0.06932400166988373,
1.3630239963531494,
-0.3547230064868927,
-0.08294600248336792,
-1.3220590353012085,
0.257176011800766,
-0.1460449993610382,
2.4101579189300537,
0.6444029808044434,
1.192080020904541,
3.41967511177063,
0.40595999360084534,
-0.55... | [
-284276.40625
] | [
-15.05962085723877,
30.68209457397461,
-2.42389178276062,
21.977218627929688,
11.59623908996582,
-29.624284744262695,
-62.799678802490234,
133.13534545898438,
-77.36549377441406,
46.046607971191406,
2.626451253890991,
-19.28266143798828,
-26.60128402709961,
5.2927117347717285,
33.9832839... |
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.7021079063415527,
-0.6285759806632996,
0.7047340273857117,
-0.07894100248813629,
0.2183379977941513,
-0.05435999855399132,
-2.5000159740448,
0.290585994720459,
0.06909900158643723,
2.1200449466705322,
-1.5156619548797607,
1.0816309452056885,
3.065725088119507,
-0.17209500074386597,
1.4... | [
-284236.8125
] | [
-18.378599166870117,
-88.9176025390625,
-165.5914306640625,
84.86398315429688,
-134.2294921875,
-166.53924560546875,
-84.50426483154297,
-92.2100601196289,
57.726463317871094,
0.15400850772857666,
23.546100616455078,
-25.692358016967773,
38.97682571411133,
103.33487701416016,
119.7781906... |
[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] | [
-1.939378023147583,
0.4050300121307373,
0.2293580025434494,
-0.31371599435806274,
0.5644810199737549,
0.6342509984970093,
1.8876819610595703,
-0.6102880239486694,
-0.2964709997177124,
-1.2395089864730835,
-1.38052499294281,
-0.6453859806060791,
-2.393181085586548,
0.036942001432180405,
0... | [
-284174.3125
] | [
64.52747344970703,
74.70657348632812,
-144.7277069091797,
-159.17897033691406,
-32.686798095703125,
37.26591110229492,
-78.29000091552734,
87.02340698242188,
67.56036376953125,
-78.2107162475586,
85.60425567626953,
-7.824975490570068,
-76.80980682373047,
-76.6670913696289,
158.7717895507... |
[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] | [
-0.6089199781417847,
-0.36099299788475037,
0.08592300117015839,
1.679386019706726,
-0.9277819991111755,
0.12352800369262695,
1.283342957496643,
1.3490910530090332,
0.07796800136566162,
-2.465106964111328,
0.9450290203094482,
-0.8330479860305786,
-3.6396799087524414,
0.008314000442624092,
... | [
-284301.125
] | [
-22.225318908691406,
27.807762145996094,
8.614246368408203,
-3.37308931350708,
12.755552291870117,
19.263158798217773,
-40.70973205566406,
-56.70791244506836,
-21.708648681640625,
5.106296062469482,
33.485565185546875,
-24.21109390258789,
-0.4517918825149536,
0.45628732442855835,
6.80459... |
[H+:8].[H:9][C:3](=[O:14])[N:11](/[C:2](=[N:10]\[O:12][H:7])/[C:1]([H:4])([H:5])[H:6])[O-:13] | [
0.35338398814201355,
2.0927159786224365,
0.09163399785757065,
0.7165430188179016,
0.5798109769821167,
-0.2078610062599182,
-1.6466050148010254,
0.3644840121269226,
-0.010216999799013138,
-0.5617730021476746,
2.4004909992218018,
-0.5701109766960144,
1.2626349925994873,
2.5911989212036133,
... | [
-284166.6875
] | [
-82.37183380126953,
-67.80282592773438,
-34.9073486328125,
-119.64424896240234,
91.29942321777344,
18.67415428161621,
-114.30074310302734,
-18.134801864624023,
-37.82593536376953,
66.54093170166016,
11.886578559875488,
9.218694686889648,
24.4898738861084,
33.05058288574219,
-0.7589254379... |
[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] | [
0.3458859920501709,
2.0659799575805664,
0.21951699256896973,
-0.3834710121154785,
-0.04797599837183952,
-0.381166011095047,
1.860329031944275,
-0.7563909888267517,
-0.14621500670909882,
0.7928079962730408,
2.31033992767334,
-0.7320359945297241,
1.0716279745101929,
1.6509909629821777,
0.9... | [
-284318.4375
] | [
-4.582386016845703,
28.50993537902832,
10.168052673339844,
-32.002559661865234,
-29.32914924621582,
8.705999374389648,
-5.7939252853393555,
1.9039080142974854,
-19.402498245239258,
10.305810928344727,
6.510754108428955,
-2.377636432647705,
-2.0972490310668945,
-2.764362335205078,
-2.5952... |
[H:6][C:1]([H:7])(/[C:2](=[N:11]/[O:12][H:8])/[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5] | [
-1.3910930156707764,
-0.8900960087776184,
0.035103000700473785,
-0.21969899535179138,
0.06631699949502945,
-0.018300000578165054,
1.144426941871643,
-0.5214890241622925,
-0.04358600080013275,
-2.705132007598877,
0.5906479954719543,
0.4095039963722229,
-3.4142229557037354,
-0.82629299163818... | [
-284321.78125
] | [
12.266470909118652,
-7.874040126800537,
-3.4063491821289062,
-10.995826721191406,
16.11305046081543,
5.804530143737793,
4.854170322418213,
2.758669137954712,
-1.6036189794540405,
-0.9338459372520447,
-5.635334491729736,
-9.89797592163086,
2.5417327880859375,
1.6199073791503906,
-3.075474... |
[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]\[O:13][H:7])/[C:3](=[O:14])[N:11]([H:8])[H:9] | [
-1.9255000352859497,
1.3189280033111572,
0.12440700083971024,
-0.002877000020816922,
-0.09671299904584885,
-0.2551870048046112,
1.580960988998413,
-0.1934729963541031,
-0.19235900044441223,
-1.83536696434021,
1.4413700103759766,
1.3653450012207031,
-2.678428888320923,
0.5677000284194946,
... | [
-284256.6875
] | [
16.46523666381836,
32.04087448120117,
38.77583694458008,
15.890170097351074,
-143.75439453125,
33.09432601928711,
-41.375797271728516,
23.6516056060791,
73.50031280517578,
-17.851078033447266,
-33.17265319824219,
-74.39988708496094,
43.0628547668457,
53.1666259765625,
43.55360794067383,
... |
[H:8][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]=[O+:13][C:3](=[O:14])[H:9].[H:7][O-:12] | [
-3.02762508392334,
-0.295089989900589,
0.1459439992904663,
-0.8513090014457703,
-0.9515219926834106,
-0.1790730059146881,
2.448852062225342,
0.38623300194740295,
-0.2630009949207306,
-3.2620339393615723,
-1.0642369985580444,
-0.6480100154876709,
-3.8858330249786377,
0.46863099932670593,
... | [
-284164.71875
] | [
-20.784482955932617,
26.63471794128418,
-35.23623275756836,
113.9896011352539,
63.2202033996582,
40.65373611450195,
111.09891510009766,
-88.111572265625,
123.61458587646484,
-3.8418502807617188,
9.633575439453125,
33.51720428466797,
38.719505310058594,
-17.589847564697266,
-10.7998399734... |
[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5] | [
1.7455190420150757,
0.1484519988298416,
-0.06413500010967255,
0.8123109936714172,
-1.0941760540008545,
0.3316099941730499,
-2.250718116760254,
0.1835470050573349,
-0.35574400424957275,
1.1222620010375977,
2.234184980392456,
-0.15993300080299377,
0.01409399975091219,
1.3191299438476562,
0... | [
-284288.21875
] | [
-4.269274711608887,
51.72651672363281,
5.300375938415527,
87.84021759033203,
-14.609857559204102,
-148.1954803466797,
-30.462718963623047,
51.37360763549805,
-28.721052169799805,
38.21742248535156,
42.58595275878906,
-16.081438064575195,
32.299964904785156,
-20.08425521850586,
-28.371000... |
[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] | [
1.212175965309143,
-0.1359580010175705,
-0.014639000408351421,
-0.12032599747180939,
-0.3427320122718811,
0.7180889844894409,
-1.0582220554351807,
0.5815479755401611,
-0.04106000065803528,
2.790929079055786,
1.1447869539260864,
-0.2966339886188507,
1.383223056793213,
1.7329809665679932,
... | [
-284354.53125
] | [
-4.974852561950684,
-24.456436157226562,
-8.332377433776855,
41.93472671508789,
19.091487884521484,
52.432472229003906,
6.59487247467041,
75.34261322021484,
26.572057723999023,
-46.6355094909668,
-3.643437623977661,
41.47132110595703,
14.784295082092285,
-7.392958641052246,
-5.1318478584... |
[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] | [
-0.1306609958410263,
1.6021430492401123,
-0.5296769738197327,
-0.9258880019187927,
0.276297003030777,
-0.3385060131549835,
1.2887500524520874,
-0.9046289920806885,
-0.20701000094413757,
-0.521390974521637,
1.668647050857544,
1.5164680480957031,
0.7698040008544922,
1.4824819564819336,
-1.... | [
-284249.25
] | [
33.22047424316406,
31.43402671813965,
55.18512725830078,
2.58581805229187,
38.308467864990234,
-19.45311164855957,
-3.185086965560913,
-113.10462951660156,
-14.4405517578125,
100.19752502441406,
-4.600198268890381,
-46.018699645996094,
-27.617202758789062,
1.222196102142334,
22.735338211... |
[H+:8].[H:7][C@@:2]1([O:12][N:10]=[C:3]([N:11]([O:14]1)[H:9])[O-:13])[C:1]([H:4])([H:5])[H:6] | [
-2.6183269023895264,
-0.04270799830555916,
0.2685230076313019,
-1.1234370470046997,
-0.16020500659942627,
0.25059300661087036,
1.468384027481079,
0.11476100236177444,
0.1266240030527115,
-2.979161024093628,
0.8186550140380859,
0.7570059895515442,
-3.397480010986328,
-0.8290879726409912,
... | [
-284169.40625
] | [
-22.594764709472656,
-71.47384643554688,
85.43727111816406,
12.888344764709473,
-7.637077808380127,
84.76731872558594,
-41.192508697509766,
13.19129467010498,
-60.2724609375,
2.0931293964385986,
34.66191864013672,
-6.303152084350586,
55.14152526855469,
13.710391998291016,
-6.664110183715... |
[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] | [
3.1749699115753174,
-0.7604039907455444,
-0.01793600060045719,
1.8483649492263794,
0.1776289939880371,
0.015786999836564064,
-1.4022020101547241,
-0.3874880075454712,
-0.07997199892997742,
3.967935085296631,
0.04042699933052063,
-0.09975600242614746,
3.319835901260376,
-1.4461610317230225,... | [
-284220.65625
] | [
-5.295107364654541,
37.74325180053711,
65.8094482421875,
91.80139923095703,
-99.96053314208984,
7.019803047180176,
95.44633483886719,
-5.690474033355713,
-74.15571594238281,
-15.652053833007812,
-25.297021865844727,
6.395353317260742,
-10.006216049194336,
-13.910298347473145,
-12.7556276... |
[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] | [
0.6320369839668274,
-0.41065099835395813,
0.06912700086832047,
-2.085123062133789,
0.2580049932003021,
0.1881359964609146,
-1.0973639488220215,
1.371080994606018,
-0.052000999450683594,
2.212373971939087,
1.2906889915466309,
-0.053272001445293427,
-0.21398000419139862,
-2.2134599685668945,... | [
-284255.90625
] | [
1.7889509201049805,
19.67386817932129,
-19.405315399169922,
-30.976886749267578,
-0.4593159258365631,
-85.37110900878906,
-10.838092803955078,
-2.684319257736206,
-9.120144844055176,
-7.339234828948975,
-27.875093460083008,
-0.7652755379676819,
6.890058994293213,
-13.696208953857422,
0.5... |
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:10]\[H:5])/[N:11]=[O+:14][H:9].[H:4][O-:12] | [
-0.4191110134124756,
-0.5725880265235901,
0.12955200672149658,
0.7967119812965393,
-1.3122949600219727,
0.2330770045518875,
2.1087989807128906,
-0.5468000173568726,
-0.040853001177310944,
0.8770999908447266,
1.7849010229110718,
-0.2601810097694397,
-0.32129400968551636,
0.5363940000534058,... | [
-284169.9375
] | [
-29.574569702148438,
104.47222900390625,
99.51030731201172,
60.28033447265625,
-109.89923095703125,
-15.392498016357422,
96.51747131347656,
67.20963287353516,
2.049720048904419,
-56.19193649291992,
-8.909002304077148,
13.994306564331055,
-9.651479721069336,
33.35295486450195,
-97.0339431... |
[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] | [
-0.19893799722194672,
-0.6463379859924316,
0.23440200090408325,
-1.565274953842163,
-0.09474799782037735,
-0.10312899947166443,
2.142611026763916,
0.0676250010728836,
-0.18252800405025482,
-0.04802900180220604,
1.9766069650650024,
0.24044199287891388,
-0.04664799943566322,
-1.6009830236434... | [
-284307.4375
] | [
1.7244470119476318,
-35.591636657714844,
12.55228328704834,
35.12400817871094,
38.74605941772461,
-52.13980484008789,
12.545161247253418,
-67.00225830078125,
0.8311585783958435,
10.862513542175293,
-2.648502826690674,
3.7830002307891846,
-2.6137332916259766,
31.147117614746094,
10.486182... |
[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] | [
2.5611910820007324,
-1.3167779445648193,
-0.20450900495052338,
0.5624520182609558,
1.4047869443893433,
0.4783880114555359,
-2.26454496383667,
-0.2178259938955307,
0.026829000562429428,
2.9362070560455322,
-2.1898601055145264,
0.07548599690198898,
2.996346950531006,
-0.8997340202331543,
-... | [
-284251.3125
] | [
-23.172260284423828,
67.22374725341797,
-42.35517501831055,
-9.17008113861084,
-21.138259887695312,
-30.13155174255371,
-32.01962661743164,
-45.07917785644531,
13.030606269836426,
16.82219886779785,
-91.33454132080078,
33.7832145690918,
9.832612037658691,
14.669374465942383,
-2.667880296... |
[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] | [
-1.2034380435943604,
0.3336060047149658,
1.0269269943237305,
-0.8083969950675964,
1.4617429971694946,
0.09198299795389175,
1.9438509941101074,
-0.7186520099639893,
-0.19443300366401672,
-1.9543659687042236,
-2.0489048957824707,
-0.7315940260887146,
-1.2561370134353638,
0.41769498586654663,... | [
-284208.6875
] | [
20.075143814086914,
33.58188247680664,
-40.24989318847656,
39.866539001464844,
31.41401481628418,
11.892570495605469,
112.32963562011719,
40.20339584350586,
85.1978530883789,
-9.942628860473633,
61.769588470458984,
11.237640380859375,
16.948070526123047,
10.939079284667969,
38.0067024230... |
[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] | [
-3.13897705078125,
0.04218199849128723,
0.20127500593662262,
-0.7302560210227966,
-0.11271999776363373,
-0.21713300049304962,
1.7516260147094727,
0.06285999715328217,
0.06702999770641327,
-3.865447998046875,
-0.8524619936943054,
-0.08193600177764893,
-3.055772066116333,
0.8011190295219421,... | [
-284334.03125
] | [
13.155598640441895,
-39.451698303222656,
2.9311788082122803,
-97.92237854003906,
138.03656005859375,
18.283681869506836,
-33.0135612487793,
40.64814376831055,
-17.038007736206055,
22.66667938232422,
54.54475784301758,
24.382183074951172,
-7.773234844207764,
-24.074951171875,
40.184623718... |
[H+:9].[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] | [
2.1812241077423096,
0.38565099239349365,
0.37286698818206787,
-0.9723849892616272,
-1.1693090200424194,
0.47865599393844604,
-1.982522964477539,
0.6239339709281921,
-0.43000900745391846,
1.9756660461425781,
-0.9648879766464233,
-1.0657249689102173,
2.8558828830718994,
1.1124210357666016,
... | [
-284178.25
] | [
70.40374755859375,
-48.46584701538086,
-135.11669921875,
189.0385284423828,
-99.76171112060547,
-29.971981048583984,
45.490928649902344,
96.57929992675781,
-52.53238296508789,
-12.869370460510254,
-11.900836944580078,
-13.541117668151855,
-1.854461669921875,
-2.3691554069519043,
0.325278... |
[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] | [
2.7822699546813965,
-0.2510020136833191,
0.4745979905128479,
-0.020796999335289,
0.5887259840965271,
-0.14708900451660156,
-1.5137519836425781,
0.8773589730262756,
0.12836800515651703,
3.7140300273895264,
0.002658999990671873,
-0.2401210069656372,
2.497330904006958,
0.831496000289917,
0.... | [
-284185.9375
] | [
25.90803337097168,
44.32993698120117,
-32.953941345214844,
-30.0979061126709,
116.46696472167969,
21.388349533081055,
-79.47312927246094,
-10.306801795959473,
34.9139289855957,
-40.098907470703125,
-32.063716888427734,
44.73163604736328,
-0.5831464529037476,
-44.229454040527344,
0.225413... |
[H+:4].[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:12])[O-:13] | [
1.4940500259399414,
-0.21940800547599792,
-0.031964000314474106,
0.8601509928703308,
1.2972379922866821,
0.05333299934864044,
-2.224975109100342,
-0.2751390039920807,
-0.4020490050315857,
3.83113694190979,
0.1746390014886856,
-0.06321000307798386,
0.5179700255393982,
1.8713170289993286,
... | [
-284236.90625
] | [
29.019563674926758,
10.574894905090332,
10.465606689453125,
-43.85215377807617,
-28.57484245300293,
42.30276107788086,
23.12859535217285,
-35.902584075927734,
-13.218119621276855,
-126.73629760742188,
-49.70656967163086,
-35.02010726928711,
40.731666564941406,
-40.134281158447266,
79.885... |
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8] | [
2.9302918910980225,
0.03546600043773651,
0.03684400022029877,
-0.4507569968700409,
0.6857089996337891,
0.021779000759124756,
-1.12608003616333,
-0.6908400058746338,
0.020086999982595444,
2.956610918045044,
1.0962409973144531,
-0.4670960009098053,
3.5711541175842285,
0.2945530116558075,
0... | [
-284218.625
] | [
-7.643280506134033,
42.99688720703125,
-32.20501708984375,
-108.42366027832031,
17.4586124420166,
-34.48632049560547,
-52.95575714111328,
13.032094955444336,
31.65159034729004,
1.0919313430786133,
-59.12884521484375,
-1.2774174213409424,
-7.8768815994262695,
3.4418787956237793,
53.873378... |
[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] | [
-1.548477053642273,
-0.24061700701713562,
0.05618999898433685,
-0.9669049978256226,
1.1934700012207031,
-0.15756499767303467,
2.06064510345459,
-0.2839779853820801,
0.45569899678230286,
0.20869199931621552,
-1.0877399444580078,
-0.5652580261230469,
-1.1465450525283813,
1.6776349544525146,
... | [
-284342.25
] | [
45.19676208496094,
-9.546120643615723,
-28.989398956298828,
14.04991340637207,
-54.428436279296875,
-15.858158111572266,
-8.272041320800781,
-50.50636672973633,
-52.68440246582031,
-24.446680068969727,
2.368659734725952,
7.752479553222656,
-2.298163890838623,
24.1850643157959,
25.2170619... |
[H+:4].[H+:6].[H:5]/[C-:1]=[C:2](/[O-:12])\[O:13]/[N:10]=[C:3](\[H:7])/[N:11]([H:8])[O:14][H:9] | [
-3.388159990310669,
-0.7459250092506409,
0.2315099984407425,
-2.093456983566284,
0.12708300352096558,
-0.013152999803423882,
1.4108070135116577,
-0.29930299520492554,
-0.13152599334716797,
-4.034348011016846,
-0.13682399690151215,
1.4601329565048218,
-2.8050880432128906,
-1.764047026634216... | [
-284165.625
] | [
-10.333292007446289,
-1.2381501197814941,
44.8808708190918,
47.2330322265625,
107.37541198730469,
-1.7151193618774414,
-58.42636489868164,
43.56826400756836,
-15.155142784118652,
47.175384521484375,
-43.27018737792969,
-97.41988372802734,
-58.441593170166016,
49.804100036621094,
-37.1768... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
2.844974994659424,
-0.13217400014400482,
0.3083130121231079,
0.5449349880218506,
-0.14706799387931824,
-0.19314199686050415,
-1.6913330554962158,
-1.0467580556869507,
0.005431000143289566,
3.534917116165161,
0.56979900598526,
-0.39155399799346924,
3.6346170902252197,
-0.7813100218772888,
... | [
-284236.5
] | [
17.975563049316406,
66.62906646728516,
51.84131622314453,
4.342750549316406,
-41.57124328613281,
-24.12747573852539,
-36.61802291870117,
-117.762451171875,
8.6529541015625,
-46.92502975463867,
-40.11806106567383,
24.954471588134766,
-44.474510192871094,
15.852030754089355,
-27.9843196868... |
[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] | [
-2.121964931488037,
-0.5263100266456604,
-0.1876010000705719,
0.8977360129356384,
-0.12602099776268005,
-0.3765139877796173,
2.228015899658203,
0.10933499783277512,
0.2839969992637634,
-0.5640140175819397,
1.0085840225219727,
0.5369750261306763,
-3.1504878997802734,
-0.9640129804611206,
... | [
-284179.375
] | [
-32.0836181640625,
77.7892074584961,
-38.09714889526367,
9.857972145080566,
-18.470670700073242,
-91.75886535644531,
78.9948959350586,
19.750743865966797,
6.654741287231445,
81.9476547241211,
-60.8318977355957,
66.5036849975586,
47.23604202270508,
11.58659839630127,
5.062236785888672,
... |
[H:4][C:1]([H:5])([H:6])/[C:2](=[N:10]\[O:12][H:7])/[C:3](=[O:13])[N:11]([H:8])[O:14][H:9] | [
-0.7788169980049133,
-1.3124339580535889,
0.8083339929580688,
-0.5645769834518433,
0.056060999631881714,
0.22697900235652924,
0.7580609917640686,
0.7413650155067444,
0.15977300703525543,
0.1031230017542839,
-1.7666599750518799,
1.2437419891357422,
-1.0823620557785034,
-2.002739906311035,
... | [
-284280.625
] | [
-2.1705446243286133,
-17.00640296936035,
-35.97388458251953,
11.520962715148926,
-28.438085556030273,
0.5222391486167908,
-1.6369192600250244,
4.550950050354004,
-0.3365822434425354,
1.3169254064559937,
6.449002265930176,
9.4688081741333,
2.844999313354492,
18.310579299926758,
25.4139690... |
[H+:8].[H:6][C:2]([H:7])([C-:3]=[O:13])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4] | [
0.2887530028820038,
-0.36326199769973755,
0.12205000221729279,
-0.9305049777030945,
-1.2642929553985596,
0.2795880138874054,
-2.1041738986968994,
-0.5779820084571838,
-0.3100149929523468,
1.4583849906921387,
2.3731939792633057,
0.2772909998893738,
-0.8347650170326233,
1.074262022972107,
... | [
-284191.53125
] | [
22.84025764465332,
-107.90432739257812,
35.772117614746094,
25.054960250854492,
-23.242666244506836,
24.904203414916992,
-42.86577224731445,
54.78314971923828,
52.337425231933594,
-99.53663635253906,
-49.74169921875,
-55.0383415222168,
-2.237701177597046,
0.7312424778938293,
5.1300764083... |
[H+:4].[H:5][C-:1]([H:6])[O:12]/[C:2](=[N:11]/[C:3](=[O:14])[H:9])/[N:10]([H:7])[O:13][H:8] | [
-2.606529951095581,
-0.4966669976711273,
0.11616600304841995,
-0.4565199911594391,
0.27799201011657715,
-0.15307000279426575,
1.1358239650726318,
-1.4075779914855957,
-0.11444000154733658,
-2.8041040897369385,
-0.9007859826087952,
1.3876290321350098,
-3.7081069946289062,
0.0570329986512661... | [
-284270.40625
] | [
-98.236083984375,
-19.2369441986084,
34.932334899902344,
3.6524770259857178,
22.595624923706055,
19.893260955810547,
-42.44091796875,
-28.47235870361328,
-57.46391677856445,
15.93065071105957,
21.33391571044922,
-96.1669921875,
73.22435760498047,
-47.5844612121582,
22.914981842041016,
... |
[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] | [
-1.0508010387420654,
-0.5995290279388428,
-0.005913000088185072,
0.32879000902175903,
-1.2029409408569336,
0.542343020439148,
2.2281479835510254,
0.250887006521225,
-0.32832100987434387,
-2.585402011871338,
1.0074039697647095,
-0.545153021812439,
0.009158999659121037,
1.0692780017852783,
... | [
-284313.21875
] | [
5.170050621032715,
-25.70370101928711,
52.16767501831055,
-5.942432403564453,
63.658077239990234,
4.832658290863037,
16.269865036010742,
-19.591659545898438,
-50.84369659423828,
-0.45292314887046814,
1.1191648244857788,
1.4689737558364868,
-17.26591682434082,
9.677233695983887,
3.7286281... |
[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] | [
-0.715175986289978,
0.6135290265083313,
0.09513299912214279,
0.61981600522995,
0.9304519891738892,
0.668349027633667,
2.1144299507141113,
-0.5650749802589417,
-0.3148980140686035,
-2.9073829650878906,
-1.8198299407958984,
0.1963299959897995,
-0.5428439974784851,
-0.9929239749908447,
0.27... | [
-284163.84375
] | [
-30.773990631103516,
75.20813751220703,
12.385676383972168,
51.62240982055664,
-133.60191345214844,
34.27971649169922,
-4.161888122558594,
-159.4552001953125,
12.339972496032715,
55.94439697265625,
102.8694076538086,
-72.509033203125,
-40.7596549987793,
-24.35989761352539,
55.90523910522... |
[H:7][C@:2]1([O:14]/[C:3](=[N:11]\[H:9])/[N:10]([O:13]1)[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
1.4006340503692627,
-0.5119789838790894,
-0.5066810250282288,
0.6165630221366882,
0.054611001163721085,
0.7052209973335266,
-1.4370180368423462,
-0.19392399489879608,
-0.11448899656534195,
3.2107648849487305,
-0.18049700558185577,
-1.118561029434204,
1.4168479442596436,
-1.635822057723999,... | [
-284283.21875
] | [
0.1938793659210205,
-64.93304443359375,
66.97638702392578,
-18.919584274291992,
-46.50065612792969,
-45.47087478637695,
-49.66896438598633,
-17.358348846435547,
17.686796188354492,
6.437936305999756,
1.9516017436981201,
-1.4685291051864624,
-20.508861541748047,
30.30597686767578,
-24.982... |
[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] | [
-2.598475933074951,
-0.2247440069913864,
0.2807700037956238,
0.5207930207252502,
0.7207430005073547,
0.17344500124454498,
1.4598699808120728,
-1.1158419847488403,
0.28175199031829834,
-3.4923789501190186,
-1.0864559412002563,
0.47518301010131836,
-2.1576900482177734,
-0.23935699462890625,
... | [
-284238.5
] | [
-4.827044486999512,
-42.74915313720703,
28.622180938720703,
-95.51705932617188,
16.87226104736328,
30.48094367980957,
37.26710891723633,
-10.838205337524414,
-58.73161697387695,
58.9473991394043,
52.28483963012695,
-37.43621826171875,
-5.3714728355407715,
18.996326446533203,
12.404664993... |
[H+:4].[H+:5].[H+:7].[H:6]/[C-:1]=[N+:10](/[C:2](=[C:3](/[O-:13])\[O:12][H:9])/[H:8])\[N-:11][O-:14] | [
-1.3928149938583374,
1.154539942741394,
0.8796659708023071,
0.4350639879703522,
0.4810749888420105,
-0.6763420104980469,
1.8716880083084106,
-0.0714699998497963,
-0.09528599679470062,
-1.1706199645996094,
0.44197800755500793,
2.123995065689087,
-0.5327150225639343,
2.393381118774414,
0.8... | [
-284193.84375
] | [
38.90682601928711,
33.76969909667969,
34.839881896972656,
97.37218475341797,
-42.51502990722656,
-133.7703857421875,
-79.399658203125,
-40.28898620605469,
22.93022918701172,
-27.96631622314453,
64.13758087158203,
-88.1634750366211,
-67.37711334228516,
-91.49449920654297,
9.80574989318847... |
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7] | [
2.448702096939087,
0.2532469928264618,
-0.10887400060892105,
0.035220999270677567,
0.5848240256309509,
-0.15560400485992432,
-1.3450859785079956,
-0.00622399989515543,
0.007873999886214733,
2.4003219604492188,
1.0951290130615234,
-0.8158509731292725,
3.1596200466156006,
-0.4611459970474243... | [
-284318.21875
] | [
-24.59722328186035,
16.15810775756836,
-31.090877532958984,
18.855257034301758,
22.11436653137207,
39.340965270996094,
-22.299428939819336,
11.636341094970703,
-22.035640716552734,
11.28150749206543,
-2.151599884033203,
10.791406631469727,
5.610448837280273,
-8.186349868774414,
2.6919786... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9] | [
-1.7098040580749512,
-0.7564039826393127,
-0.12517400085926056,
0.4564099907875061,
-0.03888300061225891,
0.1899310052394867,
2.8133139610290527,
0.016008999198675156,
-0.05142499879002571,
-3.775728940963745,
0.23917299509048462,
0.6731320023536682,
-3.3022570610046387,
1.6490410566329956... | [
-284297.4375
] | [
-22.762651443481445,
16.492450714111328,
-30.42502212524414,
15.78554630279541,
6.135391712188721,
-38.83412170410156,
-20.11258316040039,
14.022787094116211,
-17.696937561035156,
8.894256591796875,
-10.867395401000977,
-16.184675216674805,
-4.622933864593506,
34.29398727416992,
-3.67341... |
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:10]/[C:1]([H:4])([H:5])[H:6])/[N:11]([H:7])[O:12][H:8] | [
1.662861943244934,
1.6097370386123657,
0.026768000796437263,
0.033330000936985016,
-0.12317000329494476,
-0.25241199135780334,
-2.305954933166504,
-0.1442209929227829,
-0.1182669997215271,
1.8380969762802124,
1.3355809450149536,
1.0060909986495972,
1.620756983757019,
2.6409950256347656,
... | [
-284294.25
] | [
8.22851848602295,
-21.511980056762695,
-50.360843658447266,
70.25064849853516,
0.4627109169960022,
1.7241955995559692,
-13.37591552734375,
20.23091697692871,
2.7678496837615967,
12.5702486038208,
-9.317846298217773,
48.63609313964844,
-4.045802116394043,
44.74258041381836,
2.589205741882... |
[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] | [
0.19324199855327606,
1.9535720348358154,
-0.2133290022611618,
0.7482190132141113,
0.5171859860420227,
-0.14392000436782837,
-2.1545939445495605,
-0.5777609944343567,
-0.2128250002861023,
-0.44174298644065857,
2.3648719787597656,
0.6880189776420593,
1.2776910066604614,
2.586771011352539,
... | [
-284217.75
] | [
15.122100830078125,
30.193527221679688,
0.8457109332084656,
43.25301742553711,
-44.43204879760742,
40.83087921142578,
-69.68643951416016,
113.14900207519531,
52.855411529541016,
37.89341735839844,
-33.001686096191406,
-27.598093032836914,
-79.8382339477539,
-31.873003005981445,
-9.489819... |
[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] | [
2.044217109680176,
0.474575012922287,
-0.3917999863624573,
-0.4285149872303009,
-1.0875639915466309,
0.11358600109815598,
-2.180490016937256,
0.27382999658584595,
-0.42913299798965454,
1.9433369636535645,
-1.3774709701538086,
-0.013838999904692173,
2.6096019744873047,
1.400555968284607,
... | [
-284237.53125
] | [
16.56151008605957,
112.99327087402344,
2.488879442214966,
64.43191528320312,
-5.536510467529297,
3.925204038619995,
95.4637222290039,
157.5684051513672,
70.93138885498047,
30.35978126525879,
28.248985290527344,
-13.229231834411621,
-34.97551345825195,
-40.558807373046875,
24.937377929687... |
[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] | [
-1.4515520334243774,
-0.3060150146484375,
-0.016327999532222748,
-0.9163439869880676,
1.0723450183868408,
-0.3688049912452698,
2.137298107147217,
-0.2560810148715973,
0.4953719973564148,
-3.079648017883301,
0.5322579741477966,
0.46356400847435,
-1.167343020439148,
1.8068770170211792,
0.4... | [
-284341.84375
] | [
30.615659713745117,
-61.896156311035156,
-14.659966468811035,
19.700788497924805,
3.833721399307251,
-0.8398388028144836,
-0.8427997827529907,
0.21442727744579315,
11.885868072509766,
0.542763352394104,
-16.426668167114258,
2.5530595779418945,
-4.166254043579102,
-1.3097453117370605,
-1.... |
[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] | [
0.3523229956626892,
-0.6129699945449829,
0.7492949962615967,
1.580562949180603,
0.018276000395417213,
0.07393799722194672,
-1.6639690399169922,
0.6795520186424255,
-0.05835000053048134,
-1.7662149667739868,
-2.2430169582366943,
0.3914499878883362,
-1.118481993675232,
-2.1100170612335205,
... | [
-284342.34375
] | [
-38.83876419067383,
42.97221374511719,
17.061594009399414,
-39.92903518676758,
-14.66435432434082,
-36.00266647338867,
-25.353614807128906,
17.26230812072754,
5.593493938446045,
0.08876107633113861,
0.03735336288809776,
-7.055680274963379,
1.9330174922943115,
-4.204039096832275,
-1.91144... |
[H:7][C:3](=[N:10][O:13][H:8])/[C:2](=[N:11]/[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6] | [
2.557420015335083,
-1.09232497215271,
0.03270399942994118,
0.25248199701309204,
-0.06206199899315834,
0.21388599276542664,
-1.2473080158233643,
-0.39725300669670105,
0.07527799904346466,
2.6073310375213623,
-0.6665760278701782,
1.058137059211731,
2.926081895828247,
-0.5800790190696716,
-... | [
-284180.4375
] | [
-111.64031219482422,
-17.026050567626953,
70.78024291992188,
-17.980579376220703,
-67.83642578125,
-34.16667556762695,
-62.29100799560547,
22.613542556762695,
-39.09232711791992,
20.275617599487305,
14.65168571472168,
-24.059486389160156,
25.6873722076416,
-4.529455661773682,
-7.41345882... |
[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] | [
-0.7175710201263428,
0.6319810152053833,
0.23686599731445312,
0.7308779954910278,
0.8979750275611877,
0.6696940064430237,
1.8735469579696655,
-0.5551859736442566,
-0.5639780163764954,
-2.9669790267944336,
-1.3793580532073975,
-0.01421900000423193,
-0.6130080223083496,
-1.4141939878463745,
... | [
-284270.8125
] | [
62.616455078125,
-6.724863529205322,
32.75143051147461,
9.67628288269043,
37.373600006103516,
95.30728149414062,
-29.944049835205078,
-39.28510665893555,
93.99411010742188,
20.57872200012207,
14.663008689880371,
-13.031905174255371,
-13.097152709960938,
53.66120529174805,
30.900545120239... |
[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] | [
-2.186129093170166,
-0.5462009906768799,
-0.15952299535274506,
1.1434589624404907,
-0.4296869933605194,
-0.399619996547699,
2.3114819526672363,
0.26398101449012756,
0.24735799431800842,
-0.7068290114402771,
1.0330009460449219,
0.43929600715637207,
-2.9937169551849365,
-1.224606990814209,
... | [
-284253.125
] | [
0.9698498249053955,
19.636005401611328,
3.1937801837921143,
-6.768998622894287,
7.665457725524902,
-10.308810234069824,
39.75798416137695,
-14.617405891418457,
8.358348846435547,
3.781094789505005,
3.353595495223999,
5.228386878967285,
-3.7035207748413086,
-4.574334144592285,
-1.16446089... |
[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] | [
-3.045130968093872,
-0.26757898926734924,
0.2367819994688034,
-0.7390509843826294,
0.21631300449371338,
-0.07399699836969376,
1.7050280570983887,
0.05359800159931183,
0.09021399915218353,
-3.7854039669036865,
-1.0044519901275635,
1.007552981376648,
-3.7354071140289307,
0.14424900710582733,... | [
-284333.5625
] | [
-51.9123649597168,
65.82337188720703,
50.91771697998047,
-4.458568572998047,
-43.73613739013672,
-65.21346282958984,
34.75901794433594,
5.049332618713379,
4.191150665283203,
66.18229675292969,
44.08810806274414,
-56.95092010498047,
36.35979461669922,
-32.93025207519531,
24.27640151977539... |
[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] | [
-0.807066023349762,
0.22032299637794495,
-0.06211400032043457,
1.4455820322036743,
0.7290149927139282,
0.2594679892063141,
2.75734806060791,
0.09904400259256363,
0.05513500049710274,
-3.8673460483551025,
-0.7321680188179016,
0.4090000092983246,
-1.3055419921875,
-1.8662569522857666,
0.18... | [
-284240.09375
] | [
-92.31390380859375,
9.506709098815918,
44.44230270385742,
-53.531314849853516,
112.00546264648438,
33.04621505737305,
-60.092342376708984,
-42.16941833496094,
-35.42265319824219,
99.11167907714844,
27.195249557495117,
-58.95998764038086,
-47.032413482666016,
82.27769470214844,
1.04554438... |
[H+:8].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]\[O:14][H:9])/[O-:12].[H:7][N:10]=[C:3]=[O:13] | [
1.7390739917755127,
1.5788819789886475,
-0.14265599846839905,
0.8484389781951904,
0.33604300022125244,
-0.09939900040626526,
-2.271265983581543,
-0.40606799721717834,
0.05546800047159195,
1.157796025276184,
2.344580888748169,
0.4963729977607727,
2.1829819679260254,
2.0664820671081543,
-1... | [
-284209.5
] | [
68.64752197265625,
-4.042108058929443,
-10.540182113647461,
67.29762268066406,
-29.204683303833008,
-14.223360061645508,
-123.13743591308594,
6.536901473999023,
-28.7576961517334,
38.25163650512695,
-26.175500869750977,
-24.188508987426758,
-40.3384895324707,
-33.72296905517578,
44.33873... |
[H+:8].[H:9][C:3](=[O:14])/[N:11]=[C:2](/[N:10]([H:7])[O-:13])\[O:12][C:1]([H:4])([H:5])[H:6] | [
-0.8272190093994141,
1.7488329410552979,
0.5067139863967896,
0.30305299162864685,
-0.41700199246406555,
0.12670500576496124,
-1.688586950302124,
-1.0446840524673462,
-0.012078999541699886,
-0.5587090253829956,
2.752892017364502,
0.7665410041809082,
-0.7581549882888794,
1.1483219861984253,
... | [
-284147.75
] | [
11.658050537109375,
-65.6051025390625,
77.05598449707031,
79.21952056884766,
89.36959838867188,
-6.784139156341553,
-25.337718963623047,
94.79054260253906,
-62.666542053222656,
19.087291717529297,
11.304574012756348,
-12.201350212097168,
-25.067230224609375,
40.8610954284668,
-57.8128890... |
[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] | [
-1.8603459596633911,
0.7403029799461365,
-0.3428109884262085,
1.841189980506897,
0.8338750004768372,
0.361409991979599,
2.1671619415283203,
-0.42323100566864014,
-0.38488900661468506,
-0.46432799100875854,
-1.034690022468567,
0.48290398716926575,
-2.5522470474243164,
1.5786969661712646,
... | [
-284152.59375
] | [
6.201656818389893,
14.162676811218262,
-0.5266515612602234,
-91.96147918701172,
-36.44697570800781,
-26.79676055908203,
-0.9741970300674438,
-115.27022552490234,
-28.14600944519043,
14.099867820739746,
14.374253273010254,
-8.69831371307373,
10.390259742736816,
-45.46025848388672,
16.5754... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:13])[H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.724529981613159,
-0.33976998925209045,
0.010005000047385693,
0.06649299710988998,
1.2669110298156738,
0.22162500023841858,
0.4464229941368103,
-0.9703159928321838,
-0.705066978931427,
-2.939990997314453,
0.6759979724884033,
-0.35489699244499207,
-3.443660020828247,
-0.6323500275611877,
... | [
-284257.5625
] | [
14.859569549560547,
46.042484283447266,
10.268804550170898,
55.35536575317383,
40.95111846923828,
-50.35134506225586,
-9.291526794433594,
23.769329071044922,
2.623018264770508,
-0.9249486923217773,
-2.680809259414673,
6.8065595626831055,
2.070472002029419,
-2.7830495834350586,
3.23334622... |
[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] | [
-2.150322914123535,
-0.6739609837532043,
0.2757369875907898,
-0.30625298619270325,
0.8244490027427673,
-0.09620500355958939,
1.909822940826416,
0.032016001641750336,
-0.040775999426841736,
-2.693458080291748,
-0.39236998558044434,
-0.6837999820709229,
-2.3948240280151367,
-0.00347899994812... | [
-284294.59375
] | [
-6.924577236175537,
30.357769012451172,
30.07941246032715,
8.640314102172852,
11.156135559082031,
5.333590507507324,
25.735483169555664,
-5.398944854736328,
35.220367431640625,
8.72572135925293,
-5.8666229248046875,
31.08905601501465,
-0.45520350337028503,
-25.932687759399414,
-49.120857... |
[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] | [
1.3560600280761719,
-0.19137099385261536,
-0.09786699712276459,
0.07714399695396423,
0.40067198872566223,
0.6382759809494019,
-1.211467981338501,
-0.26431000232696533,
0.06372799724340439,
2.0105481147766113,
-2.1194090843200684,
-0.4328239858150482,
0.3264380097389221,
-1.9702479839324951... | [
-284323.78125
] | [
-65.68167114257812,
-45.36648941040039,
36.22529602050781,
-10.492179870605469,
8.495067596435547,
-2.2712337970733643,
-51.25243377685547,
-64.67523193359375,
-36.671913146972656,
-29.188129425048828,
12.948735237121582,
19.162357330322266,
73.24575805664062,
22.948108673095703,
-36.775... |
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8] | [
2.694287061691284,
0.18672800064086914,
0.2914830148220062,
0.48549601435661316,
-0.27473101019859314,
-0.1550610065460205,
-1.7206100225448608,
-0.9807990193367004,
0.12014400213956833,
3.2281060218811035,
0.3647499978542328,
-0.8147130012512207,
3.395055055618286,
-0.6470659971237183,
... | [
-284220.25
] | [
43.85540008544922,
-40.84901428222656,
-36.08930969238281,
85.28937530517578,
-115.45138549804688,
-11.747220039367676,
-10.67439079284668,
64.82669067382812,
1.921715497970581,
-19.167150497436523,
9.539819717407227,
75.21307373046875,
-29.00827980041504,
76.67266845703125,
-22.19958114... |
[H+:4].[H:5][C-:1]([H:6])[O:12]/[C:2](=[N:11]/[O:14][H:9])/[O:13][N:10]=[C:3]([H:7])[H:8] | [
2.4966299533843994,
-0.6730560064315796,
-0.02112399972975254,
0.43968701362609863,
-0.1281449943780899,
0.08391200006008148,
-2.924346923828125,
-0.6361129879951477,
-0.07889799773693085,
3.0094449520111084,
-0.8335390090942383,
-1.307276964187622,
2.7098569869995117,
0.4179669916629791,
... | [
-284164.71875
] | [
121.1998291015625,
-60.15900802612305,
-38.106258392333984,
-55.733009338378906,
59.04837417602539,
2.598280906677246,
101.6722640991211,
51.424522399902344,
-62.707645416259766,
-40.770050048828125,
28.012161254882812,
94.56135559082031,
-18.000993728637695,
-78.39032745361328,
-42.5046... |
[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] | [
-0.23862899839878082,
-0.6795340180397034,
0.27986401319503784,
-1.6684950590133667,
-0.29963400959968567,
-0.02120799943804741,
2.126462936401367,
-0.13723599910736084,
-0.2028840035200119,
1.3829840421676636,
2.2343039512634277,
-0.2741979956626892,
0.7960860133171082,
2.003715991973877,... | [
-284332.09375
] | [
12.108256340026855,
13.433918952941895,
-12.793082237243652,
-51.384151458740234,
-16.303260803222656,
-20.67670440673828,
-37.93111801147461,
-64.86296081542969,
28.5504207611084,
-1.658068299293518,
-5.337888240814209,
-7.743851184844971,
3.412764549255371,
-7.252167224884033,
21.41076... |
[H:8][C:3]1([O:14]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[N:11]([O:13]1)[H:7])[H:9] | [
-3.1025240421295166,
0.02558399923145771,
0.1447020024061203,
0.20055200159549713,
0.1603270024061203,
-0.18242399394512177,
2.246551990509033,
-0.6685370206832886,
-0.15099699795246124,
-3.3430750370025635,
1.1291999816894531,
-0.4824660122394562,
-3.6575820446014404,
-0.8422459959983826,... | [
-284192.4375
] | [
-120.06861877441406,
50.45486831665039,
-29.906232833862305,
-124.86864471435547,
-11.839801788330078,
7.637401580810547,
-56.29843521118164,
-92.07262420654297,
109.11773681640625,
19.377212524414062,
-81.70603942871094,
28.015243530273438,
-42.214725494384766,
1.6526278257369995,
-18.0... |
[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] | [
0.5008770227432251,
-0.2935200035572052,
-0.11326999962329865,
-1.6598379611968994,
-0.8772609829902649,
0.2062000036239624,
-1.0710150003433228,
1.232017993927002,
0.3581809997558594,
2.9037320613861084,
1.0987069606781006,
-0.5454750061035156,
3.680180072784424,
-0.2611309885978699,
0.... | [
-284264.625
] | [
110.20110321044922,
33.792884826660156,
-12.42474365234375,
18.54620361328125,
-95.75885772705078,
13.171982765197754,
42.742393493652344,
10.855427742004395,
33.24203109741211,
-17.99176597595215,
-37.20698547363281,
17.030620574951172,
-77.94532012939453,
59.38510513305664,
-46.4093208... |
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4] | [
1.9902180433273315,
0.6290670037269592,
0.2634910047054291,
0.37550100684165955,
0.5250489711761475,
0.03372799977660179,
-1.1233489513397217,
-1.4906320571899414,
0.10982099920511246,
2.858510971069336,
-0.7606350183486938,
-1.1515079736709595,
1.9347800016403198,
0.8213750123977661,
1.... | [
-284253.5
] | [
-29.461559295654297,
5.244454860687256,
66.81874084472656,
9.35302448272705,
35.96071243286133,
-34.997615814208984,
-71.65373992919922,
-15.05711841583252,
-68.12588500976562,
-4.528587818145752,
13.902103424072266,
109.87054443359375,
22.726070404052734,
-22.503196716308594,
-83.748756... |
[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] | [
1.4863899946212769,
0.21710999310016632,
0.061487000435590744,
-0.47205400466918945,
-1.0066850185394287,
0.5826789736747742,
-2.0683319568634033,
0.2261829972267151,
-0.5302940011024475,
3.2929890155792236,
0.9940609931945801,
-0.5361589789390564,
3.2347140312194824,
-0.7934110164642334,
... | [
-284325.8125
] | [
-59.925392150878906,
69.18987274169922,
-37.98902893066406,
49.89129638671875,
44.26380157470703,
60.913177490234375,
-73.96448516845703,
30.818897247314453,
11.99599552154541,
12.046571731567383,
29.920202255249023,
-13.234654426574707,
-17.20844078063965,
63.38835906982422,
11.38610172... |
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4] | [
1.8115979433059692,
0.20152999460697174,
0.6487460136413574,
0.3931350111961365,
0.2884620130062103,
0.14674100279808044,
-1.4782979488372803,
-1.2246949672698975,
-0.149850994348526,
2.6917619705200195,
0.04359700158238411,
-0.935554027557373,
1.8804359436035156,
-0.2955560088157654,
1.... | [
-284289.21875
] | [
6.447861671447754,
-13.592181205749512,
18.15988540649414,
56.46575164794922,
-83.13746643066406,
-45.30565643310547,
-5.529995918273926,
46.83942413330078,
45.750057220458984,
12.59075927734375,
-51.377662658691406,
17.28428840637207,
-7.878701686859131,
6.8179612159729,
2.7314403057098... |
[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] | [
3.0868449211120605,
-0.48943600058555603,
0.05520499870181084,
1.798583984375,
0.20451200008392334,
-0.0512159988284111,
-1.350808024406433,
-0.831404983997345,
0.042068999260663986,
2.94952392578125,
-1.0911970138549805,
0.8834859728813171,
3.255255937576294,
-1.0754940509796143,
-0.841... | [
-284272.21875
] | [
11.759668350219727,
11.752509117126465,
-33.79595947265625,
5.967522144317627,
21.309810638427734,
19.435043334960938,
-19.496009826660156,
-4.4428300857543945,
-50.798133850097656,
5.511545658111572,
-40.705204010009766,
38.32692337036133,
5.249669075012207,
-6.443467140197754,
0.571225... |
[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] | [
1.6891989707946777,
0.05552799999713898,
-0.16048899292945862,
-0.7531399726867676,
-0.33121898770332336,
0.04184599965810776,
-1.8363169431686401,
0.6393470168113708,
-0.4328030049800873,
2.909334897994995,
1.3616889715194702,
0.9291999936103821,
1.2892800569534302,
1.9053709506988525,
... | [
-284331.6875
] | [
7.095893859863281,
-36.476558685302734,
11.3519926071167,
55.07954788208008,
40.434593200683594,
4.026233673095703,
34.53731918334961,
-37.82018280029297,
-29.1575984954834,
-15.119524955749512,
-9.552943229675293,
-9.57050895690918,
8.550878524780273,
-20.895572662353516,
-9.40944576263... |
[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] | [
-1.8253660202026367,
-1.3612370491027832,
-0.01689399965107441,
1.2539149522781372,
0.3730039894580841,
0.8589550256729126,
-1.1197689771652222,
0.9742910265922546,
-0.5383359789848328,
-2.022531032562256,
-1.8887579441070557,
1.0526889562606812,
-1.0194920301437378,
-2.109745979309082,
... | [
-284200.25
] | [
100.72978210449219,
-81.7313461303711,
82.91624450683594,
-36.786128997802734,
-61.329280853271484,
71.19200897216797,
18.039520263671875,
105.62762451171875,
-54.45454025268555,
-10.849498748779297,
31.30164909362793,
-61.025760650634766,
-42.23764419555664,
32.55972671508789,
6.7268238... |
[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] | [
1.8402520418167114,
-0.7259320020675659,
-0.3035689890384674,
-1.6532930135726929,
-0.930741012096405,
0.22668500244617462,
-2.1779119968414307,
0.49094200134277344,
-0.1441670060157776,
0.3658309876918793,
1.2590539455413818,
-0.26704299449920654,
2.7493910789489746,
-1.4702509641647339,
... | [
-284197.5625
] | [
15.010915756225586,
-53.85557556152344,
-4.320672988891602,
9.911232948303223,
-34.066070556640625,
66.29644775390625,
58.55950164794922,
-58.13690185546875,
-25.838882446289062,
69.83750915527344,
4.266798496246338,
56.65094757080078,
-55.44617462158203,
28.485593795776367,
0.1762426495... |
[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] | [
-1.1028560400009155,
1.3389500379562378,
0.5891090035438538,
0.48106300830841064,
-0.648360013961792,
0.6465100049972534,
1.6505290269851685,
-0.02024799957871437,
-0.1447169929742813,
-2.078279972076416,
1.1312229633331299,
1.1633100509643555,
-1.639665961265564,
1.7770839929580688,
-0.... | [
-284258.46875
] | [
-58.9131965637207,
-48.97532653808594,
49.343116760253906,
-67.27801513671875,
-68.47976684570312,
-78.16923522949219,
-42.03025817871094,
119.20633697509766,
-22.768239974975586,
34.301212310791016,
24.58449363708496,
15.129094123840332,
0.4271564483642578,
26.66228485107422,
-49.304912... |
[H+:6].[H:5]/[C:1](=[C:2](/[N:10]([H:7])/[C:3](=[N:11]\[O:14][H:9])/[H:8])\[O-:13])/[O:12][H:4] | [
-1.9534380435943604,
0.9042459726333618,
0.012835999950766563,
-1.2996959686279297,
-0.525954008102417,
0.019418999552726746,
1.1276659965515137,
-1.189689040184021,
0.15478399395942688,
-0.77047199010849,
2.2226669788360596,
0.8182809948921204,
-2.5734879970550537,
1.139430046081543,
1.... | [
-284237.40625
] | [
-51.82215881347656,
-10.111351013183594,
17.756412506103516,
-50.44007873535156,
-106.57551574707031,
-12.625853538513184,
152.67832946777344,
14.799845695495605,
-37.62135696411133,
13.351109504699707,
-14.305273056030273,
-63.726383209228516,
48.00692367553711,
-18.03354263305664,
-63.... |
[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] | [
1.3678699731826782,
0.11898200213909149,
0.04271699860692024,
0.6987079977989197,
-1.2174400091171265,
-0.1628500074148178,
-1.9273630380630493,
0.572350025177002,
0.514083981513977,
0.39203500747680664,
1.7331409454345703,
-0.843529999256134,
1.1762679815292358,
-1.749608039855957,
0.71... | [
-284299.25
] | [
93.16056060791016,
31.73197364807129,
42.770694732666016,
9.051175117492676,
-0.6639482975006104,
-11.21716022491455,
1.6188970804214478,
-23.30274200439453,
-52.04883575439453,
23.537370681762695,
-35.267845153808594,
16.05423355102539,
-47.0496711730957,
1.2194770574569702,
-2.91772103... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
-0.9376929998397827,
0.7268480062484741,
0.1279670000076294,
1.4017269611358643,
0.800620973110199,
-0.22800399363040924,
2.6341960430145264,
0.07896800339221954,
-0.2585870027542114,
-0.6227779984474182,
-2.2184159755706787,
0.017906999215483665,
-2.6765708923339844,
-0.08924499899148941,... | [
-284199.375
] | [
-4.394859313964844,
-80.05729675292969,
0.6686026453971863,
138.52676391601562,
-91.48336791992188,
3.019575834274292,
-43.1983528137207,
39.380882263183594,
-24.853694915771484,
-36.96289825439453,
51.518978118896484,
9.892033576965332,
72.55101776123047,
-24.358726501464844,
79.6396484... |
[H+:9].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[O:13][C:2]([H:7])([H:8])[C-:3]=[O:14] | [
1.922307014465332,
-0.7205950021743774,
-0.3486660122871399,
-1.6124370098114014,
-0.8488950133323669,
0.4105539917945862,
-2.076383113861084,
0.28649601340293884,
-0.42330899834632874,
0.145906001329422,
0.9985420107841492,
0.600462019443512,
2.630328893661499,
-1.5877740383148193,
-0.3... | [
-284196.59375
] | [
-27.567583084106445,
32.06874465942383,
36.602603912353516,
-74.48223114013672,
-25.45751953125,
40.42695236206055,
-2.2655882835388184,
67.77450561523438,
-62.4731330871582,
101.63739776611328,
19.179563522338867,
-39.98554611206055,
-10.714032173156738,
29.55046844482422,
-9.5157794952... |
[H+:4].[H+:6].[H:5]/[C-:1]=[C:2](\[N-:11][O:14][H:9])/[N:10]([H:7])[O:12][C:3](=[O:13])[H:8] | [
-0.46952399611473083,
1.890408992767334,
-0.01018999982625246,
-0.9371389746665955,
0.3875020146369934,
-0.3350909948348999,
2.292085886001587,
-0.3318130075931549,
0.3217639923095703,
0.7639819979667664,
2.2441329956054688,
-0.36507201194763184,
-1.299815058708191,
2.6835250854492188,
-... | [
-284183.90625
] | [
2.515310287475586,
60.23049545288086,
7.3713884353637695,
-36.245853424072266,
62.122711181640625,
46.39393615722656,
17.872127532958984,
88.08943939208984,
126.4881820678711,
-94.99681854248047,
-32.65567398071289,
22.01978302001953,
60.49329376220703,
-55.122413635253906,
44.2057838439... |
[H+:4].[H+:7].[H+:9].[H:8]/[C:3](=[N:11]\[O-:14])/[O:13]/[N:10]=[C-:2]/[C:1]([H:5])([H:6])[O-:12] | [
-3.0427489280700684,
-0.4417499899864197,
-0.20548300445079803,
-1.5729529857635498,
-0.6248180270195007,
0.058991000056266785,
1.6182990074157715,
0.32394400238990784,
0.1622059941291809,
-2.863492965698242,
1.7166160345077515,
1.2380330562591553,
-3.456718921661377,
-0.8013730049133301,
... | [
-284115.1875
] | [
59.032501220703125,
61.5296516418457,
149.23486328125,
53.70930480957031,
-53.065162658691406,
-16.977527618408203,
-48.28047561645508,
-41.279151916503906,
2.3611855506896973,
-30.814313888549805,
-85.33394622802734,
-102.61933135986328,
-30.63551139831543,
-12.803706169128418,
-90.9362... |
[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] | [
0.20763100683689117,
-0.5067089796066284,
0.8889570236206055,
1.4453330039978027,
-0.0836310014128685,
0.06592600047588348,
-1.5056389570236206,
0.7313730120658875,
-0.23282800614833832,
-1.51282799243927,
-2.3483099937438965,
0.38141998648643494,
-0.9204109907150269,
-2.0467240810394287,
... | [
-284336.625
] | [
24.56551170349121,
-45.276878356933594,
1.6925840377807617,
-6.7582550048828125,
21.18490982055664,
5.3774895668029785,
-45.15375900268555,
-49.984046936035156,
-2.001006603240967,
-3.757002353668213,
11.220224380493164,
-1.0949219465255737,
-29.675430297851562,
11.685954093933105,
28.20... |
[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] | [
2.7332000732421875,
-1.3030439615249634,
-0.17232200503349304,
0.5433639883995056,
1.2366000413894653,
0.42856401205062866,
-2.38321590423584,
-0.13805599510669708,
-0.08684399724006653,
2.6718480587005615,
-2.4274210929870605,
0.000048999998398358,
3.522944927215576,
-0.8026480078697205,
... | [
-284234.0625
] | [
-53.170982360839844,
-56.6239128112793,
43.38447952270508,
51.378360748291016,
92.65341186523438,
56.63819122314453,
-42.82244873046875,
10.105631828308105,
42.644596099853516,
7.206125259399414,
40.940792083740234,
-7.7935028076171875,
70.52032470703125,
30.780221939086914,
-41.09023666... |
[H+:4].[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O-:12] | [
-2.2108678817749023,
-0.30070599913597107,
0.4443509876728058,
-1.042140007019043,
0.6198369860649109,
-0.1946520060300827,
1.234158992767334,
0.8183310031890869,
-0.015131999738514423,
-2.6125519275665283,
-1.9888980388641357,
-0.9059110283851624,
-3.3546268939971924,
0.17328999936580658,... | [
-284159.84375
] | [
21.52532386779785,
79.79020690917969,
6.66451358795166,
-26.9626522064209,
147.4893798828125,
44.30110168457031,
115.48110961914062,
43.158199310302734,
134.17691040039062,
92.65825653076172,
48.429931640625,
96.99581909179688,
79.31004333496094,
-40.49959182739258,
26.892589569091797,
... |
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9] | [
0.43966999650001526,
-0.21974100172519684,
0.11966399848461151,
-1.9154369831085205,
0.08851700276136398,
-0.2074189931154251,
-2.384335994720459,
-1.1737550497055054,
-0.14806100726127625,
2.059501886367798,
-1.3097920417785645,
-0.44278600811958313,
1.7348469495773315,
1.3696459531784058... | [
-284258.8125
] | [
33.40463638305664,
-1.668320894241333,
18.136985778808594,
-43.333641052246094,
7.053658485412598,
20.59872055053711,
36.936485290527344,
27.9724063873291,
-0.4772929549217224,
42.437110900878906,
45.49656295776367,
21.206819534301758,
-7.669064998626709,
-29.16185188293457,
4.8856396675... |
[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] | [
-2.1457290649414062,
-0.06925100088119507,
0.06798599660396576,
0.6485229730606079,
-1.0686769485473633,
0.5949699878692627,
2.170638084411621,
0.7420430183410645,
-0.2941820025444031,
-2.5150909423828125,
1.7081550359725952,
-0.42677900195121765,
-2.7163569927215576,
-1.0215619802474976,
... | [
-284233.0625
] | [
-85.30416107177734,
-40.34547424316406,
56.76996612548828,
18.17726707458496,
48.810997009277344,
63.24823760986328,
-61.622623443603516,
44.20628356933594,
98.18263244628906,
-4.31357479095459,
-12.431709289550781,
44.74028396606445,
44.68900680541992,
29.846120834350586,
-8.13054180145... |
[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] | [
2.6172831058502197,
-0.5525370240211487,
0.10261599719524384,
0.45032399892807007,
0.2867780029773712,
-0.06473600119352341,
-1.2099319696426392,
-1.4275850057601929,
0.12918399274349213,
2.5792291164398193,
-1.318830966949463,
-0.7298179864883423,
3.6695570945739746,
-0.11805400252342224,... | [
-284306.0625
] | [
53.13393783569336,
-20.18592071533203,
-57.205322265625,
-35.260520935058594,
-60.726863861083984,
21.73084259033203,
-34.90060806274414,
7.228511333465576,
-21.001522064208984,
0.06759773194789886,
13.087220191955566,
25.981220245361328,
-35.618648529052734,
-6.879329681396484,
5.576932... |
[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] | [
0.5836189985275269,
-0.3535839915275574,
-0.0819920003414154,
-1.6695749759674072,
-0.8261719942092896,
0.2995780110359192,
-1.1566359996795654,
1.2862910032272339,
0.2209939956665039,
2.767690896987915,
1.155858039855957,
-0.3073819875717163,
3.747443914413452,
0.025994999334216118,
0.1... | [
-284294.375
] | [
20.8548526763916,
22.136764526367188,
-9.596099853515625,
-6.350067138671875,
-125.38411712646484,
-50.412601470947266,
-8.856074333190918,
-8.680713653564453,
-54.14662170410156,
-19.869312286376953,
21.751924514770508,
-11.235705375671387,
-2.0130534172058105,
-32.68679428100586,
-1.66... |
[H:7][C:2](=[N:10][O:13][C:3](=[N:11][O:14][H:9])[H:8])[C:1]([H:5])([H:6])[O:12][H:4] | [
-2.8773369789123535,
-0.23655499517917633,
0.21718600392341614,
-1.6520359516143799,
-0.8231490254402161,
0.06320499628782272,
1.7087379693984985,
0.08986099809408188,
0.051026999950408936,
-2.2235360145568848,
1.4376579523086548,
-0.24611400067806244,
-3.753484010696411,
-1.01702904701232... | [
-284172
] | [
-190.66207885742188,
-11.592586517333984,
46.01422119140625,
151.83741760253906,
22.087739944458008,
-75.44033813476562,
-230.06146240234375,
56.85456085205078,
24.76057243347168,
-102.06797790527344,
-0.11864139139652252,
13.219819068908691,
45.120094299316406,
48.02130889892578,
15.784... |
[H+:5].[H+:9].[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:10]\[H:4])/[N-:11][H:6])[O-:14] | [
1.5614629983901978,
-0.4259139895439148,
0.06480100005865097,
-0.5880820155143738,
0.5657320022583008,
-0.34078800678253174,
-2.139822006225586,
0.13995200395584106,
-0.045471999794244766,
0.8049010038375854,
0.8262410163879395,
1.356199026107788,
2.792090892791748,
0.08212199807167053,
... | [
-284190.53125
] | [
49.77631759643555,
11.081042289733887,
-65.6435317993164,
-97.35358428955078,
129.9060821533203,
-27.76941680908203,
20.367355346679688,
38.23992156982422,
50.16377639770508,
112.43347930908203,
10.551848411560059,
2.8046350479125977,
-83.84495544433594,
62.43116760253906,
-71.3004913330... |
[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] | [
1.5525579452514648,
-0.8435519933700562,
-0.20739799737930298,
-0.7121239900588989,
-0.7398970127105713,
0.4922809898853302,
-2.0301759243011475,
-0.04744800180196762,
0.013658000156283379,
3.7951149940490723,
1.1704529523849487,
-0.29451900720596313,
1.3904379606246948,
-1.895995020866394... | [
-284317
] | [
-25.98964500427246,
21.60041618347168,
15.86139965057373,
-56.30874252319336,
-23.368831634521484,
9.916730880737305,
4.840712547302246,
24.732990264892578,
-4.154417514801025,
-80.38489532470703,
-21.948986053466797,
37.58283615112305,
-1.8053425550460815,
-11.0306978225708,
-9.21182632... |
[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] | [
-0.505541980266571,
-0.15474499762058258,
-0.32147398591041565,
-0.25943198800086975,
1.21840500831604,
0.24419699609279633,
1.6993780136108398,
-0.9864680171012878,
-0.016496999189257622,
-3.40610408782959,
-0.7984979748725891,
0.567192018032074,
-2.356874942779541,
0.2560510039329529,
... | [
-284310.375
] | [
-9.022525787353516,
-8.3526611328125,
23.746212005615234,
16.27195167541504,
5.387385368347168,
-7.774494171142578,
-20.184246063232422,
20.734167098999023,
36.33830261230469,
22.922039031982422,
5.6251068115234375,
-12.857501029968262,
4.70168924331665,
11.577223777770996,
15.7795600891... |
[H+:7].[H:9][C:3](=[O:14])[N-:11]/[C:2](=[N:10]\[O:13][H:8])/[O:12][C:1]([H:4])([H:5])[H:6] | [
2.7854630947113037,
-0.5956590175628662,
0.21609100699424744,
0.4476029872894287,
0.21185000240802765,
-0.2101999968290329,
-1.361899971961975,
-1.3604120016098022,
0.16564199328422546,
2.634171962738037,
-1.6890039443969727,
-0.42357999086380005,
3.8516440391540527,
-0.20304399728775024,
... | [
-284196.15625
] | [
-6.890631675720215,
-42.21419906616211,
-47.442867279052734,
44.50446701049805,
54.904571533203125,
10.290266990661621,
56.7115364074707,
31.009735107421875,
82.54130554199219,
15.365891456604004,
71.43827056884766,
60.19978332519531,
-41.05473709106445,
-0.5515123009681702,
-26.35554313... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.