smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H+:8].[H+:9].[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[N:11]([H:7])[O-:12])/[O:13][C-:3]=[O:14] | [
-1.4198709726333618,
1.7857509851455688,
0.010703000240027905,
0.0005639999872073531,
-0.1446000039577484,
0.06603799760341644,
2.208950996398926,
-0.33802101016044617,
-0.004093999974429607,
-1.8510719537734985,
1.301651954650879,
-0.9234899878501892,
-1.0283629894256592,
2.79111909866333... | [
-284185.71875
] | [
-95.01791381835938,
13.772125244140625,
-71.79203796386719,
-83.62435913085938,
53.37765121459961,
83.57770538330078,
0.9912598133087158,
101.59638977050781,
-55.83635330200195,
4.8116326332092285,
17.974395751953125,
9.593038558959961,
-12.995924949645996,
-23.75847816467285,
25.1431713... |
[H+:5].[H:4][C-:1]([H:6])[N:10]([C:3](=[O:14])[H:9])[O:12]/[C:2](=[N:11]/[O:13][H:8])/[H:7] | [
-1.3291130065917969,
1.6905690431594849,
-0.38119301199913025,
1.0905840396881104,
0.13895000517368317,
0.7528120279312134,
-1.7613290548324585,
-0.759568989276886,
-0.3121330142021179,
-0.31492599844932556,
2.2372701168060303,
-0.5152930021286011,
-2.2885639667510986,
2.3479108810424805,
... | [
-284237.0625
] | [
-41.92094039916992,
39.64947509765625,
-23.285192489624023,
29.389881134033203,
11.847838401794434,
36.937496185302734,
47.71628952026367,
25.172910690307617,
-43.822078704833984,
-49.36592102050781,
-7.397023677825928,
7.725141525268555,
76.73036193847656,
-48.500640869140625,
-43.08685... |
[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] | [
2.94748592376709,
-0.007054999936372042,
-0.08024899661540985,
0.6762229800224304,
-0.04065199941396713,
0.00507500022649765,
-1.7407840490341187,
-0.13359099626541138,
-0.04351700097322464,
2.9015679359436035,
0.7166429758071899,
-0.8543499708175659,
3.209959030151367,
0.5624129772186279,... | [
-284382.9375
] | [
28.730703353881836,
-5.612256050109863,
50.31175231933594,
-15.492344856262207,
46.28940963745117,
18.698802947998047,
-0.04577269032597542,
-16.378625869750977,
35.80887222290039,
-7.743196964263916,
8.46800422668457,
-18.413698196411133,
-18.57566261291504,
-20.598024368286133,
-27.264... |
[H:9][C:3](=[O:14])[C@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8] | [
-0.8580690026283264,
0.5759789943695068,
-0.08883299678564072,
0.5448439717292786,
0.0018720000516623259,
0.5631660223007202,
1.2165050506591797,
-1.0871469974517822,
-0.2852430045604706,
-1.6872429847717285,
2.1223020553588867,
-0.9327710270881653,
0.10196399688720703,
2.3395299911499023,... | [
-284271.09375
] | [
73.3436279296875,
-111.99432373046875,
48.72024154663086,
-16.003950119018555,
65.73282623291016,
8.453391075134277,
89.99127960205078,
0.039038415998220444,
-6.885543346405029,
74.29179382324219,
-17.298782348632812,
6.718268871307373,
-25.577987670898438,
-21.07699966430664,
4.37425899... |
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[O:13][N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9] | [
2.3285529613494873,
0.9636480212211609,
-0.31222501397132874,
1.5363080501556396,
-0.2837199866771698,
-0.014866000041365623,
-1.4833359718322754,
0.1914069950580597,
0.009953999891877174,
1.8446290493011475,
1.7718729972839355,
0.3001439869403839,
3.328608989715576,
0.8832889795303345,
... | [
-284324.96875
] | [
13.056220054626465,
14.957985877990723,
44.807525634765625,
21.724803924560547,
6.48589563369751,
-25.876285552978516,
-7.298167705535889,
29.88592529296875,
-7.332805633544922,
8.479907035827637,
-12.113801956176758,
-25.76222801208496,
-1.8981034755706787,
-5.898005962371826,
-5.203032... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[H:9])/[O-:14] | [
-2.4197709560394287,
-1.045238971710205,
-0.07061000168323517,
-0.8464710116386414,
0.6404500007629395,
-0.009050000458955765,
1.500581979751587,
-0.2867929935455322,
0.11972299963235855,
-2.7274680137634277,
-0.8429409861564636,
0.959509015083313,
-3.3128159046173096,
-0.2183140069246292,... | [
-284287.125
] | [
-75.84416198730469,
109.16800689697266,
15.124070167541504,
-20.95050811767578,
76.57807922363281,
26.831707000732422,
32.349246978759766,
-1.0003846883773804,
-18.456178665161133,
15.008049964904785,
-17.252155303955078,
10.360315322875977,
59.280662536621094,
-67.71759033203125,
-8.016... |
[H+:8].[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] | [
-1.4348620176315308,
-0.242235004901886,
0.10045599937438965,
-0.10586699843406677,
-0.2812579870223999,
0.6547520160675049,
1.6901010274887085,
0.833782970905304,
-0.04891800135374069,
-2.876343011856079,
1.310696005821228,
-0.7140499949455261,
-1.283666968345642,
1.708791971206665,
0.2... | [
-284217.59375
] | [
-171.3318634033203,
-34.894126892089844,
-86.52982330322266,
3.7617337703704834,
-66.21813201904297,
20.811859130859375,
5.680305480957031,
68.7166748046875,
-67.98793029785156,
69.17140197753906,
-37.588478088378906,
39.53927230834961,
-44.54007339477539,
-17.18937110900879,
-46.5692901... |
[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] | [
1.6673270463943481,
0.08200900256633759,
0.6467829942703247,
0.45065999031066895,
-0.7851449847221375,
0.2252579927444458,
-1.4146640300750732,
1.1088119745254517,
0.17117099463939667,
1.7299679517745972,
0.3641520142555237,
-1.5160529613494873,
1.308688998222351,
0.663565993309021,
1.40... | [
-284259.125
] | [
-20.473791122436523,
-69.36177825927734,
-64.98341369628906,
-3.905712604522705,
-30.580358505249023,
-30.037973403930664,
-0.5635578632354736,
32.784332275390625,
-52.559017181396484,
17.35237693786621,
39.88639831542969,
119.6197738647461,
-6.339413642883301,
42.898895263671875,
50.194... |
[H+:5].[H+:8].[H:4][C:1](=[C:2]([N-:11][O:13][C:3](=[O:14])[H:9])[N:10]([H:7])[O-:12])[H:6] | [
1.084257960319519,
2.051867961883545,
-0.11690499633550644,
0.9577810168266296,
0.43395599722862244,
0.014919999986886978,
-2.4048430919647217,
0.05344400182366371,
-0.09302999824285507,
0.3769899904727936,
2.426569938659668,
-0.759020984172821,
1.0544489622116089,
2.3379580974578857,
1.... | [
-284157.53125
] | [
95.9749526977539,
-107.64822387695312,
128.09722900390625,
-156.5824432373047,
3.463421583175659,
-9.643594741821289,
-40.29725646972656,
4.574638843536377,
15.091931343078613,
-39.322486877441406,
26.639144897460938,
-22.146785736083984,
0.6369851231575012,
-4.104911804199219,
-110.8919... |
[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] | [
-1.7473130226135254,
0.0660339966416359,
0.6223599910736084,
-0.24789899587631226,
0.0945810005068779,
0.5770789980888367,
2.116805076599121,
-0.11287900060415268,
0.042281001806259155,
-2.288835048675537,
-0.8044300079345703,
-1.182286024093628,
-2.0246829986572266,
-0.7644370198249817,
... | [
-284210.65625
] | [
6.646924018859863,
-103.94979858398438,
-9.020936965942383,
-134.7417449951172,
-38.03581619262695,
-83.48590850830078,
-174.03103637695312,
-55.82923889160156,
-54.24406433105469,
13.197659492492676,
6.98752498626709,
24.121360778808594,
2.633401393890381,
-23.929195404052734,
5.5752620... |
[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] | [
-1.9897979497909546,
-1.3752620220184326,
-0.24576899409294128,
0.11566700041294098,
-0.47057899832725525,
0.7008879780769348,
1.4186270236968994,
-0.34233900904655457,
-0.036350999027490616,
-2.21354603767395,
-1.769677996635437,
0.6871960163116455,
-2.8981809616088867,
-1.029804944992065... | [
-284271.28125
] | [
5.15645170211792,
21.29998207092285,
-40.825439453125,
-37.38330841064453,
28.003511428833008,
73.25347900390625,
95.0411376953125,
-4.744543552398682,
-1.9334076642990112,
-9.915688514709473,
-40.054786682128906,
32.53886413574219,
-18.01988410949707,
5.917209148406982,
-7.7963604927062... |
[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] | [
-0.3686490058898926,
1.8970739841461182,
0.1712840050458908,
-0.8010780215263367,
0.45599400997161865,
-0.16273599863052368,
2.166990041732788,
-0.36565500497817993,
0.39772799611091614,
0.16593299806118011,
2.3231608867645264,
-0.7617779970169067,
-1.317242980003357,
2.418484926223755,
... | [
-284260.46875
] | [
8.48690414428711,
-13.875447273254395,
-5.925911903381348,
-77.0772933959961,
52.377281188964844,
33.47585678100586,
73.21251678466797,
-18.09390640258789,
-60.69911193847656,
-22.151851654052734,
-3.4215750694274902,
41.29439926147461,
38.09910583496094,
-11.60314655303955,
-25.56013107... |
[H+:4].[H+:5].[H+:6].[H:7][C+:2]([N-:10][O:13][C+:3]([N:11]([H:8])[H:9])[O-:14])[O:12][C-3:1] | [
-3.029330015182495,
0.8558509945869446,
0.4875499904155731,
-1.3408230543136597,
-0.8793110251426697,
-0.31659799814224243,
1.9839990139007568,
-0.1015859991312027,
0.12642799317836761,
-4.013548851013184,
1.1365230083465576,
1.4358099699020386,
-3.505781888961792,
1.5855200290679932,
-0... | [
-284190.8125
] | [
28.799266815185547,
55.056575775146484,
-1.8881733417510986,
8.391563415527344,
13.070194244384766,
-8.468563079833984,
69.093994140625,
72.44486236572266,
-35.29032516479492,
67.57209014892578,
-52.24998092651367,
-71.65924835205078,
50.33461380004883,
-49.61860275268555,
88.24206542968... |
[H:7]/[C:3](=[N:10]\[N:11]([H:8])[H:9])/[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-3.3415379524230957,
-0.1423880010843277,
0.1714099943637848,
-1.0023469924926758,
0.20207299292087555,
-0.08182600140571594,
1.308485984802246,
0.07532300055027008,
0.04344100132584572,
-3.37677001953125,
0.307559996843338,
1.246340036392212,
-3.6724460124969482,
0.5123299956321716,
-0.... | [
-284306.65625
] | [
11.94042682647705,
-24.57493782043457,
21.618358612060547,
31.019113540649414,
-86.58560943603516,
-9.344862937927246,
94.77135467529297,
53.724178314208984,
14.315372467041016,
14.849035263061523,
-4.955745220184326,
-51.04300308227539,
0.06724079698324203,
-11.516968727111816,
24.65793... |
[H+:6].[H:4][C-:1]([H:5])[O:12]/[C:2](=[N:11]/[C:3](=[O:14])[H:9])/[N:10]([H:7])[O:13][H:8] | [
-2.498908042907715,
0.369035005569458,
-0.02814299985766411,
-0.3214710056781769,
-0.39553698897361755,
0.10303299874067307,
0.7989479899406433,
1.662706971168518,
0.13496899604797363,
-1.9570989608764648,
1.5327889919281006,
-0.29671499133110046,
-3.508435010910034,
0.14221200346946716,
... | [
-284247.40625
] | [
-58.031429290771484,
35.5892448425293,
32.102298736572266,
-34.8326530456543,
-80.79032135009766,
-43.075782775878906,
-42.979469299316406,
-15.89473819732666,
49.882137298583984,
-49.509098052978516,
-92.02591705322266,
18.24559783935547,
62.21851348876953,
12.732239723205566,
35.644035... |
[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] | [
-0.6063290238380432,
-0.2631010115146637,
-0.07623499631881714,
-0.40317198634147644,
1.199684977531433,
-0.012644000351428986,
1.8174519538879395,
-0.8507959842681885,
-0.15734000504016876,
-3.567115068435669,
-0.6401270031929016,
0.11697699874639511,
-2.579638957977295,
0.087291002273559... | [
-284268.5625
] | [
25.472883224487305,
-63.42337417602539,
-57.68787384033203,
5.777195453643799,
48.684513092041016,
80.57291412353516,
33.20357131958008,
35.0635871887207,
48.91195297241211,
39.842796325683594,
49.66154861450195,
0.990095317363739,
-27.02829360961914,
11.751517295837402,
-102.43423461914... |
[H:6]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9] | [
-1.3250850439071655,
0.9968379735946655,
-0.5044950246810913,
0.6918060183525085,
0.5494570136070251,
0.8563089966773987,
1.4577579498291016,
-0.2643919885158539,
-0.09571299701929092,
-1.4061260223388672,
-0.6971619725227356,
1.611585021018982,
-2.8469929695129395,
-1.4339629411697388,
... | [
-284266.09375
] | [
60.84395217895508,
35.4068717956543,
-46.09611892700195,
-50.692848205566406,
-1.4151208400726318,
39.532928466796875,
63.893672943115234,
-37.553524017333984,
43.24742889404297,
-31.065643310546875,
-23.480297088623047,
-73.99066162109375,
96.5094985961914,
20.0150089263916,
-24.5956993... |
[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] | [
-2.2463579177856445,
0.7061190009117126,
-0.06092900037765503,
0.6855589747428894,
-1.1201410293579102,
0.2708750069141388,
2.3066670894622803,
0.4893459975719452,
0.1778700053691864,
-2.543647050857544,
-1.001281976699829,
0.7784929871559143,
-2.6890931129455566,
1.8397279977798462,
-0.... | [
-284235.4375
] | [
22.19568634033203,
36.315738677978516,
-59.46982955932617,
-79.03972625732422,
-51.919654846191406,
114.59872436523438,
14.432723999023438,
73.19470977783203,
-48.995967864990234,
-29.375202178955078,
50.81486129760742,
-28.729257583618164,
42.81521224975586,
-76.38018035888672,
37.74301... |
[H+:4].[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] | [
1.5970649719238281,
-0.6809579730033875,
-0.49789199233055115,
0.49051401019096375,
-0.5306680202484131,
0.5418699979782104,
-1.7362380027770996,
0.6316379904747009,
-0.48675501346588135,
1.632665991783142,
1.1176789999008179,
0.09474900364875793,
0.9882590174674988,
-0.6947979927062988,
... | [
-284193.53125
] | [
-18.926280975341797,
3.313422441482544,
-77.9030990600586,
-14.43215274810791,
-2.3202035427093506,
64.10934448242188,
-95.38601684570312,
-19.802322387695312,
-15.092500686645508,
84.09851837158203,
-42.361961364746094,
-32.04494857788086,
30.559940338134766,
15.928085327148438,
39.8318... |
[H+:8].[H:6][C:1]([H:7])([C-:2]([C:3](=[O:14])[O:13][H:9])[N:11]=[O:12])[N:10]([H:4])[H:5] | [
1.1648470163345337,
-0.9743499755859375,
0.1038300022482872,
0.18122999370098114,
0.13395200669765472,
-0.11502999812364578,
-1.0395350456237793,
-0.4346010088920593,
-0.09800399839878082,
2.2597761154174805,
0.6401259899139404,
-0.38541001081466675,
3.3209381103515625,
-0.8621969819068909... | [
-284202.34375
] | [
126.9805908203125,
-45.50798416137695,
-53.17197036743164,
123.74536895751953,
54.35110855102539,
20.382226943969727,
-307.1275939941406,
-56.335479736328125,
8.984621047973633,
53.382713317871094,
-54.25025177001953,
9.136548042297363,
-37.97343826293945,
18.551990509033203,
6.773553371... |
[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] | [
2.4011518955230713,
0.3176270127296448,
-0.16521400213241577,
0.03412500023841858,
0.5811820030212402,
-0.059470001608133316,
-1.351138949394226,
-0.009460000321269035,
-0.030722999945282936,
2.3833959102630615,
1.1367319822311401,
-0.8879860043525696,
3.1305909156799316,
-0.41882300376892... | [
-284318.8125
] | [
29.87883186340332,
14.807595252990723,
-14.95096492767334,
-4.317183017730713,
40.89082717895508,
11.21973705291748,
-18.495281219482422,
-2.167163848876953,
11.475783348083496,
3.623105525970459,
0.49819186329841614,
6.30715799331665,
-1.5668894052505493,
2.0260024070739746,
5.217055320... |
[H+:9].[H:7][C:2]1([C:1]([N:10]([C:3](=[O:14])[N:11]1[O-:13])[O:12][H:4])([H:5])[H:6])[H:8] | [
-0.6462500095367432,
-1.4915709495544434,
-0.041505999863147736,
0.9535419940948486,
-1.4273979663848877,
-0.008721999824047089,
-0.14914900064468384,
0.7575740218162537,
0.06600899994373322,
-2.699850082397461,
0.43705999851226807,
0.5969740152359009,
-1.038169026374817,
-1.70747399330139... | [
-284169.375
] | [
9.161073684692383,
-87.18864440917969,
30.432373046875,
-98.71590423583984,
24.902774810791016,
-16.100622177124023,
103.66557312011719,
-0.45905742049217224,
9.033358573913574,
-4.497852325439453,
-3.193488359451294,
-83.94872283935547,
-0.35669851303100586,
5.732486724853516,
-9.796334... |
[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] | [
-2.7662899494171143,
-0.5062320232391357,
0.05522400140762329,
-0.4171159863471985,
0.2571679949760437,
0.010355999693274498,
1.2510160207748413,
-1.4214470386505127,
-0.1564120054244995,
-3.0032119750976562,
-0.729108989238739,
1.0872019529342651,
-3.533113956451416,
0.19152699410915375,
... | [
-284301.34375
] | [
11.193883895874023,
46.679962158203125,
18.73756217956543,
37.849552154541016,
-66.55613708496094,
-18.57177734375,
-43.03509521484375,
2.200676441192627,
7.5972185134887695,
10.6626558303833,
-11.76539134979248,
5.6146931648254395,
-17.559326171875,
-6.8259758949279785,
-13.777364730834... |
[H+:4].[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O:14][H:6])[H:9] | [
0.4243980050086975,
-0.22293800115585327,
-0.04766999930143356,
-1.9854209423065186,
0.11822699755430222,
-0.1696690022945404,
-2.2988290786743164,
-1.1453330516815186,
-0.1875,
2.169804096221924,
-1.34266197681427,
0.7928829789161682,
1.8330600261688232,
1.2074799537658691,
-0.017430000... | [
-284205.15625
] | [
-29.026926040649414,
-1.8348220586776733,
71.7845687866211,
50.165706634521484,
55.23927307128906,
37.362735748291016,
-17.396160125732422,
-76.55796813964844,
-21.89693832397461,
30.835674285888672,
73.78001403808594,
-83.99036407470703,
-12.9865140914917,
29.29531478881836,
0.095375582... |
[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]/[O-:14])/[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8] | [
-0.7774620056152344,
-0.15741999447345734,
0.26034799218177795,
0.49916699528694153,
-0.5953919887542725,
0.6863750219345093,
1.7027360200881958,
0.06983499974012375,
0.04020899906754494,
-1.724478006362915,
1.458482027053833,
0.0793360024690628,
-0.09289299696683884,
1.851086974143982,
... | [
-284261.625
] | [
-30.73944854736328,
107.77342224121094,
-14.064010620117188,
23.5379695892334,
-104.16439056396484,
55.39622497558594,
18.403032302856445,
-51.8681640625,
-27.702796936035156,
-16.81297492980957,
22.58123207092285,
-1.421401023864746,
-9.955033302307129,
-30.801807403564453,
12.857834815... |
[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] | [
-2.5460469722747803,
-1.4526020288467407,
-0.21827000379562378,
-0.5191100239753723,
1.466783046722412,
0.4211359918117523,
2.3187339305877686,
-0.1315860003232956,
0.019346000626683235,
-2.4936881065368652,
-2.5039470195770264,
-0.014282000251114368,
-3.614164113998413,
-1.026211023330688... | [
-284220.375
] | [
9.746285438537598,
93.83319854736328,
32.619140625,
-27.427282333374023,
13.44764232635498,
23.881437301635742,
11.68338394165039,
37.14017105102539,
-77.49436950683594,
12.540933609008789,
-8.491767883300781,
-9.556575775146484,
53.553714752197266,
-11.914642333984375,
8.85351848602295,... |
[H+:8].[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] | [
-1.5340620279312134,
-0.0840430036187172,
0.20496399700641632,
-0.21198000013828278,
-0.49017199873924255,
0.8606290221214294,
1.5982129573822021,
0.7015609741210938,
-0.23458999395370483,
-2.9125540256500244,
1.1671639680862427,
-0.324319988489151,
-1.3384120464324951,
2.2664859294891357,... | [
-284208.78125
] | [
-19.224525451660156,
-134.1134033203125,
-103.28126525878906,
-13.190468788146973,
15.615450859069824,
-18.922569274902344,
89.08109283447266,
58.428321838378906,
-11.055910110473633,
95.2856216430664,
19.504426956176758,
-0.39395108819007874,
-32.00446319580078,
-113.39073181152344,
-37... |
[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] | [
0.3084309995174408,
-0.818111002445221,
0.08473899960517883,
1.909548044204712,
-0.20380899310112,
0.06781099736690521,
-2.1030590534210205,
-0.550242006778717,
-0.3011600077152252,
-1.367385983467102,
1.247383952140808,
1.1374529600143433,
0.16414900124073029,
-1.611109972000122,
-0.775... | [
-284236.6875
] | [
39.22945785522461,
-90.70872497558594,
20.211381912231445,
-3.37212872505188,
29.452566146850586,
-41.43873977661133,
-0.3154272139072418,
-97.01011657714844,
-35.62997055053711,
1.7191784381866455,
-5.066664695739746,
0.5276287198066711,
27.097164154052734,
24.335643768310547,
44.040599... |
[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] | [
1.2759029865264893,
-0.4214079976081848,
-0.06477200239896774,
-0.28500300645828247,
1.3617310523986816,
-0.22968199849128723,
-1.9163429737091064,
-0.41367900371551514,
0.5597109794616699,
2.9871180057525635,
-1.3538130521774292,
0.4910520017147064,
2.9694418907165527,
0.5096169710159302,... | [
-284276.375
] | [
-19.433055877685547,
19.778894424438477,
-55.067787170410156,
-32.54109191894531,
7.14007043838501,
-25.52001190185547,
-22.983667373657227,
4.000931739807129,
-91.54320526123047,
-0.9967549443244934,
20.736717224121094,
-6.77197265625,
-10.341768264770508,
-82.84996032714844,
-20.986351... |
[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] | [
2.677258014678955,
-1.1513060331344604,
-0.0029879999347031116,
0.2298790067434311,
1.3015780448913574,
-0.18970899283885956,
-2.0641350746154785,
-0.8422889709472656,
-0.047322001308202744,
2.7589800357818604,
-2.1799240112304688,
-0.2749379873275757,
3.630345106124878,
-0.835009992122650... | [
-284225.78125
] | [
6.92909049987793,
51.75764846801758,
0.04572288691997528,
-5.213011741638184,
-45.3626823425293,
-51.118465423583984,
-2.538383960723877,
-46.99687194824219,
69.21057891845703,
-18.270055770874023,
-14.451677322387695,
-5.077510356903076,
-34.7841682434082,
11.048222541809082,
-15.222367... |
[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] | [
1.2743300199508667,
0.024535000324249268,
0.14467300474643707,
-1.3933930397033691,
0.48349300026893616,
0.6686009764671326,
-0.6231210231781006,
-1.1363099813461304,
-0.6150869727134705,
3.0994200706481934,
-0.8347430229187012,
0.06049500033259392,
1.0386749505996704,
2.072421073913574,
... | [
-284253.78125
] | [
5.641426086425781,
-42.798397064208984,
-38.00516128540039,
70.84017944335938,
38.55531692504883,
65.8998794555664,
-20.361797332763672,
18.993072509765625,
19.149028778076172,
-33.30876541137695,
21.003206253051758,
17.88578224182129,
-30.15423583984375,
-57.53095626831055,
-10.98964595... |
[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] | [
1.3557610511779785,
1.505632996559143,
-0.09081699699163437,
-0.43413299322128296,
-0.049591999500989914,
-0.5488250255584717,
1.4373699426651,
-1.0831929445266724,
0.05046999827027321,
1.7540550231933594,
0.7374529838562012,
-0.8859260082244873,
1.8573960065841675,
0.9083369970321655,
0... | [
-284221.9375
] | [
-14.120199203491211,
-82.35513305664062,
14.020625114440918,
-144.08290100097656,
-9.981532096862793,
79.76416778564453,
-29.148344039916992,
34.499568939208984,
132.6090850830078,
-13.622325897216797,
75.00640869140625,
17.758481979370117,
-28.60645294189453,
76.21517181396484,
-33.0231... |
[H+:8].[H:7]/[C:2](=[N:11]\[O-:13])/[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
1.9893620014190674,
-1.2216169834136963,
-0.4834569990634918,
-0.8772730231285095,
-0.13627000153064728,
0.8209609985351562,
1.0305739641189575,
1.2669509649276733,
-0.439411997795105,
1.1555030345916748,
-1.887639045715332,
-0.6810749769210815,
2.584665060043335,
-1.8750319480895996,
0.... | [
-284160.65625
] | [
4.951494216918945,
-10.195218086242676,
4.971592426300049,
15.253185272216797,
-75.9669189453125,
-97.55325317382812,
-9.077289581298828,
-2.24422550201416,
29.718467712402344,
-1.3874343633651733,
-7.369456768035889,
-7.19114351272583,
-18.36232566833496,
56.72050476074219,
-72.49294281... |
[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] | [
-0.6324989795684814,
-0.3819639980792999,
0.05793200060725212,
1.770179033279419,
-0.8133280277252197,
0.16625100374221802,
1.228031039237976,
1.28575599193573,
0.10564299672842026,
-2.2726778984069824,
1.1893839836120605,
0.6406069993972778,
-3.5256199836730957,
0.10996200144290924,
0.2... | [
-284242.71875
] | [
-65.81523132324219,
-35.62302017211914,
-22.01563835144043,
-107.61812591552734,
-107.84870147705078,
162.4624786376953,
-45.365501403808594,
64.25657653808594,
-21.445451736450195,
-40.906333923339844,
-62.6130256652832,
-70.38408660888672,
-43.694156646728516,
-7.785275459289551,
12.79... |
[H+:9].[H:8][C:3]#[N+:11][O-:14].[H:7]/[C:2](=[N:10]/[O-:13])/[C:1]([H:5])([H:6])[O:12][H:4] | [
2.338428020477295,
0.1740960031747818,
0.46057000756263733,
1.6006759405136108,
-1.1348249912261963,
0.10232999920845032,
-1.7550499439239502,
-0.7782809734344482,
-0.02991499938070774,
1.133862018585205,
1.6125400066375732,
0.101002998650074,
3.4489829540252686,
0.18979400396347046,
0.2... | [
-284142.40625
] | [
-3.743379592895508,
-0.4686281681060791,
-36.18478775024414,
-74.12492370605469,
-33.37088394165039,
-106.86406707763672,
-39.83262634277344,
30.509077072143555,
55.12932586669922,
15.052906036376953,
9.359784126281738,
-21.938430786132812,
-26.628957748413086,
-23.03676986694336,
21.668... |
[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] | [
2.375591993331909,
0.10715299844741821,
-0.21920500695705414,
0.04694399982690811,
0.6450200080871582,
-0.20805099606513977,
-1.3494590520858765,
0.018112000077962875,
-0.15549400448799133,
2.3061270713806152,
1.2570849657058716,
-0.44505399465560913,
3.01112699508667,
-0.6201339960098267,... | [
-284244.34375
] | [
-46.7879753112793,
51.45973205566406,
85.08565521240234,
-38.66444396972656,
-97.53385925292969,
-19.67044448852539,
-48.847068786621094,
42.3974723815918,
87.58451843261719,
29.219955444335938,
-57.160396575927734,
-2.1872754096984863,
20.251087188720703,
0.23306956887245178,
-19.192033... |
[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] | [
2.514601945877075,
-0.5848739743232727,
0.258897989988327,
0.11940400302410126,
1.5242630243301392,
-0.1335819959640503,
-0.3300040066242218,
-0.8553159832954407,
0.4671800136566162,
3.5623788833618164,
-0.4166480004787445,
0.030030999332666397,
2.3987529277801514,
-1.6309950351715088,
0... | [
-284252.15625
] | [
5.895630836486816,
-22.72646713256836,
37.74626541137695,
-2.4405324459075928,
-11.499414443969727,
-22.350452423095703,
28.9321346282959,
-16.250019073486328,
-15.94254207611084,
-4.4505181312561035,
4.710818767547607,
-16.769176483154297,
2.9521262645721436,
-4.80400276184082,
-15.6783... |
[H:4][C:1]([H:5])([H:6])[C:2](=[N:11][O:14][H:9])[O:12][C:3](=[O:13])[N:10]([H:7])[H:8] | [
0.6422510147094727,
1.2989829778671265,
0.7158089876174927,
0.660988986492157,
-0.042876001447439194,
-0.03974499925971031,
-1.4291130304336548,
-0.0016250000335276127,
-0.14054299890995026,
0.0272039994597435,
1.9657260179519653,
-0.09231200069189072,
1.8034429550170898,
1.611430048942566... | [
-284272.53125
] | [
31.55034828186035,
23.92219352722168,
-97.38944244384766,
129.16590881347656,
-101.71891784667969,
64.94738006591797,
-120.2548599243164,
-69.32564544677734,
3.729921817779541,
49.55629348754883,
-19.465850830078125,
55.19491958618164,
-76.2295150756836,
-13.456841468811035,
7.1903028488... |
[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] | [
-1.2650539875030518,
0.1458979994058609,
0.8887209892272949,
-0.7836769819259644,
1.4141600131988525,
0.013942000456154346,
1.7487330436706543,
-0.5948740243911743,
-0.3208790123462677,
-1.9414119720458984,
-2.005934000015259,
-1.089684009552002,
-1.4259979724884033,
0.5531209707260132,
... | [
-284171.59375
] | [
-12.65596866607666,
79.18606567382812,
79.3984603881836,
-29.664487838745117,
30.619022369384766,
30.99962043762207,
88.15470123291016,
-103.61048126220703,
84.53373718261719,
17.53109359741211,
82.47773742675781,
10.182574272155762,
15.404498100280762,
-47.83272171020508,
-80.0936813354... |
[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] | [
0.526889979839325,
-0.39168399572372437,
0.07611200213432312,
-1.6913490295410156,
-0.9176589846611023,
-0.021674999967217445,
-1.1070319414138794,
1.2839070558547974,
0.2765820026397705,
2.1196279525756836,
0.8992300033569336,
-1.0271910429000854,
3.468714952468872,
-0.04241200163960457,
... | [
-284228.96875
] | [
147.165771484375,
-19.37261390686035,
3.625530481338501,
-58.88945770263672,
-3.8100264072418213,
-63.7095947265625,
93.14141845703125,
62.19898223876953,
147.06285095214844,
48.674556732177734,
-19.7113094329834,
69.51126098632812,
-32.76630783081055,
55.326210021972656,
4.6372814178466... |
[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] | [
-1.263458013534546,
0.0585470013320446,
0.11195500195026398,
-0.036993999034166336,
-0.1474660038948059,
-0.759335994720459,
1.1648069620132446,
0.26530900597572327,
0.08231599628925323,
-2.2218029499053955,
-0.6600660085678101,
1.5863289833068848,
-0.6899759769439697,
-1.4974089860916138,... | [
-284323.15625
] | [
80.87933349609375,
-60.97431945800781,
-18.76206398010254,
32.3760986328125,
-52.660274505615234,
-14.914995193481445,
6.418911933898926,
11.821435928344727,
-11.545074462890625,
-35.70145034790039,
-17.776424407958984,
34.45969009399414,
-17.86330223083496,
17.67703628540039,
-10.229066... |
[H+:8].[H+:9].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13]/[N:11]=[C-:3]/[O-:14] | [
2.089906930923462,
0.4435960054397583,
-0.31024301052093506,
0.9972169995307922,
1.3552440404891968,
0.33221501111984253,
-2.4180119037628174,
0.05635799840092659,
0.03298399969935417,
1.680657982826233,
-2.467484951019287,
-0.1934400051832199,
3.0711750984191895,
0.8272600173950195,
-0.... | [
-284149.65625
] | [
-9.566625595092773,
28.97377586364746,
3.3361899852752686,
-45.4468994140625,
11.769218444824219,
45.62774658203125,
4.174845218658447,
8.879878997802734,
-67.7921371459961,
-62.71166229248047,
62.65340042114258,
63.87982177734375,
-0.4447765648365021,
25.364534378051758,
-19.78898620605... |
[H+:4].[H:5][C-:1]([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
-1.5422639846801758,
0.31528401374816895,
1.163915991783142,
0.5005670189857483,
1.0473690032958984,
-0.18116800487041473,
1.5797189474105835,
0.04599900171160698,
0.11033699661493301,
-0.5868629813194275,
0.3363350033760071,
2.1457738876342773,
-1.7995489835739136,
-0.950875997543335,
1... | [
-284218.34375
] | [
50.34328842163086,
-66.96076965332031,
135.7963409423828,
-37.835811614990234,
105.07596588134766,
10.541398048400879,
174.29953002929688,
25.215383529663086,
-136.7453155517578,
-72.76811981201172,
12.866525650024414,
-68.96382904052734,
18.843677520751953,
89.78549194335938,
19.8369579... |
[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] | [
-0.44809600710868835,
-0.16305099427700043,
-0.3670159876346588,
-0.4783949851989746,
1.3129700422286987,
0.041871000081300735,
1.7693870067596436,
-0.9445220232009888,
-0.06243700161576271,
-3.337100028991699,
-1.0573519468307495,
0.25733599066734314,
-2.5082590579986572,
0.15382400155067... | [
-284305.4375
] | [
14.664546012878418,
42.66096878051758,
33.99800491333008,
43.44086837768555,
5.2640910148620605,
-18.33367347717285,
-2.317185640335083,
27.759056091308594,
53.80771255493164,
10.031503677368164,
-0.6347379684448242,
12.354019165039062,
-24.456262588500977,
-19.9553279876709,
-33.5266494... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6] | [
2.605102062225342,
-0.36094701290130615,
0.5131880044937134,
-0.06054700165987015,
0.723222017288208,
-0.032829999923706055,
-1.4468170404434204,
0.9947810173034668,
0.23406800627708435,
3.636794090270996,
-0.5784919857978821,
-0.07107499986886978,
2.538801908493042,
0.579662024974823,
0... | [
-284229.25
] | [
52.096107482910156,
-84.24061584472656,
-2.2928147315979004,
111.95470428466797,
36.781002044677734,
-64.36026763916016,
9.267719268798828,
11.605687141418457,
22.630334854125977,
-47.770408630371094,
17.266565322875977,
46.214168548583984,
-3.8843915462493896,
33.85026931762695,
-15.858... |
[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] | [
2.471982002258301,
0.2217250019311905,
0.2208070009946823,
-0.4072819948196411,
-0.5115650296211243,
0.528186023235321,
-2.531627893447876,
0.1892080008983612,
-0.10001099854707718,
1.2873660326004028,
1.5150710344314575,
-0.506712019443512,
3.3950181007385254,
0.09939999878406525,
0.573... | [
-284286.53125
] | [
-94.8056411743164,
98.1417236328125,
-69.6690902709961,
-23.983871459960938,
-26.964641571044922,
20.651525497436523,
48.170021057128906,
45.437042236328125,
16.167985916137695,
-28.087886810302734,
1.8534204959869385,
-10.291569709777832,
83.00333404541016,
-28.326723098754883,
39.46855... |
[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] | [
-2.975253105163574,
-0.40073901414871216,
-0.1965160071849823,
0.07243499904870987,
0.0681300014257431,
-0.20541499555110931,
2.5474588871002197,
0.2587839961051941,
0.014460000209510326,
-2.5726349353790283,
-0.9635800123214722,
-1.0470590591430664,
-3.680891990661621,
0.30842700600624084... | [
-284310.28125
] | [
-17.92717933654785,
-29.1630802154541,
0.6699414253234863,
22.433748245239258,
-25.714019775390625,
-11.539443969726562,
4.321774482727051,
46.06330108642578,
-19.983158111572266,
13.11529541015625,
6.408483982086182,
8.512331008911133,
-8.869322776794434,
12.816640853881836,
-2.04155445... |
[H+:5].[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] | [
2.484555959701538,
1.3009220361709595,
-0.10944999754428864,
0.5702360272407532,
-1.325713038444519,
0.47881099581718445,
-2.326266050338745,
-0.08508700132369995,
-0.12976500391960144,
2.1128909587860107,
2.494997024536133,
-0.535647988319397,
3.7734529972076416,
0.9181789755821228,
0.3... | [
-284145.4375
] | [
-38.47430419921875,
70.4748764038086,
-2.1613306999206543,
16.849075317382812,
-85.30082702636719,
-63.544315338134766,
-83.55300903320312,
87.31875610351562,
99.28614807128906,
48.572696685791016,
-81.59666442871094,
35.08666229248047,
-105.93780517578125,
25.09141731262207,
-42.4668197... |
[H+:4].[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] | [
2.232758045196533,
-0.34851598739624023,
0.015451000072062016,
1.104287028312683,
0.5724939703941345,
-0.13831299543380737,
-1.1803150177001953,
0.748661994934082,
-0.03274400159716606,
2.4191510677337646,
-2.087682008743286,
0.9025470018386841,
2.561271905899048,
-0.45672300457954407,
1... | [
-284194.5625
] | [
99.65029907226562,
8.987041473388672,
57.16344451904297,
33.453556060791016,
109.64067077636719,
25.2442569732666,
-96.31785583496094,
18.378128051757812,
18.544431686401367,
-94.3359375,
23.252246856689453,
-111.0540542602539,
-5.583034992218018,
56.790252685546875,
-71.19600677490234,
... |
[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] | [
-1.791355013847351,
-0.6412460207939148,
-0.003415999934077263,
-0.3985159993171692,
-0.3368400037288666,
0.42518100142478943,
2.0566649436950684,
0.48941299319267273,
0.04432699829339981,
-2.1595749855041504,
1.1713229417800903,
-0.5074219703674316,
-2.2603790760040283,
-1.198122978210449... | [
-284253.40625
] | [
-19.564558029174805,
6.94281005859375,
44.84225082397461,
21.840824127197266,
32.2819938659668,
15.77945613861084,
-67.93592071533203,
-6.187304496765137,
-9.641353607177734,
25.512840270996094,
38.41006851196289,
-26.276338577270508,
0.9301319122314453,
-17.789920806884766,
-9.318699836... |
[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] | [
-0.4005109965801239,
-0.10020200163125992,
-0.21471700072288513,
-0.45377498865127563,
1.275230050086975,
0.44109100103378296,
1.7577760219573975,
-0.8911830186843872,
-0.1763879954814911,
-3.170815944671631,
-1.2884060144424438,
-0.15264199674129486,
-2.4688730239868164,
-0.64915198087692... | [
-284307.28125
] | [
27.127256393432617,
56.84142303466797,
-12.471153259277344,
-21.464237213134766,
0.9620329141616821,
-5.482115745544434,
10.759803771972656,
25.505578994750977,
-74.50680541992188,
14.484095573425293,
33.04500961303711,
18.970157623291016,
-0.4777151346206665,
1.87581467628479,
-25.89560... |
[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] | [
-2.1601290702819824,
-0.4351919889450073,
-0.21959799528121948,
0.8998029828071594,
-0.3948880136013031,
-0.2892560064792633,
2.347856044769287,
0.06343699991703033,
0.30355098843574524,
-0.5321459770202637,
1.0620980262756348,
0.5946210026741028,
-3.0857930183410645,
-1.050510048866272,
... | [
-284197.28125
] | [
-29.386276245117188,
-40.444000244140625,
-3.663067579269409,
181.50563049316406,
-108.06329345703125,
-1.219201922416687,
-49.073204040527344,
4.468852996826172,
-29.161161422729492,
114.34040069580078,
-121.1585922241211,
120.51297760009766,
25.441320419311523,
17.370643615722656,
1.15... |
[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] | [
2.2571940422058105,
0.5775650143623352,
0.39997801184654236,
1.9139009714126587,
-0.8816310167312622,
0.030108999460935593,
-1.5146549940109253,
-1.0076520442962646,
0.01670899987220764,
0.5791019797325134,
1.4081690311431885,
-0.0227230004966259,
3.3081679344177246,
0.7640730142593384,
... | [
-284248.03125
] | [
14.804817199707031,
-24.55911636352539,
-38.55465316772461,
56.15293502807617,
4.393156051635742,
18.411388397216797,
-17.48940086364746,
48.4920768737793,
10.883794784545898,
38.198116302490234,
8.821627616882324,
-25.056425094604492,
-11.455647468566895,
-6.821436882019043,
16.98320388... |
[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] | [
-2.134093999862671,
-0.18730199337005615,
0.05773400142788887,
0.5310879945755005,
-0.8596469759941101,
0.6408200263977051,
2.1920011043548584,
0.6715279817581177,
-0.09763900190591812,
-2.147178888320923,
1.9628150463104248,
0.4590420126914978,
-2.813364028930664,
-1.1104869842529297,
0... | [
-284273.6875
] | [
-110.07379913330078,
31.830049514770508,
31.761817932128906,
68.65642547607422,
-65.50616455078125,
16.404237747192383,
-88.00568389892578,
3.165027379989624,
-2.9386932849884033,
-30.04118537902832,
-94.991943359375,
-14.139718055725098,
32.425472259521484,
25.21432113647461,
4.78343009... |
[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] | [
1.5441850423812866,
0.04297899827361107,
0.01013999991118908,
0.33004099130630493,
-0.09490799903869629,
0.8679980039596558,
-2.1156671047210693,
-0.45027101039886475,
-0.10125400125980377,
2.504080057144165,
-1.931030035018921,
0.5543370246887207,
3.2964730262756348,
-0.7683759927749634,
... | [
-284250.28125
] | [
30.203153610229492,
25.431257247924805,
-29.808040618896484,
-97.1404800415039,
-28.20501136779785,
84.41793823242188,
55.454891204833984,
66.8422622680664,
-50.77566146850586,
-3.212735414505005,
-32.21455383300781,
41.236305236816406,
-44.88254928588867,
-45.97193908691406,
35.87518692... |
[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] | [
-0.753013014793396,
1.462839961051941,
-0.14801299571990967,
0.7592039704322815,
1.4025779962539673,
0.17253699898719788,
0.028188999742269516,
-0.7117630243301392,
0.07527799904346466,
-2.7823469638824463,
-0.7635840177536011,
0.44960299134254456,
-1.3914159536361694,
2.208425998687744,
... | [
-284273.46875
] | [
-45.08256912231445,
-8.843696594238281,
-21.126434326171875,
-44.43284606933594,
10.067159652709961,
45.6675910949707,
-51.1568603515625,
48.18246841430664,
6.605709552764893,
-12.70897388458252,
-10.815593719482422,
13.74758529663086,
30.36726951599121,
-18.768861770629883,
-31.17456436... |
[H+:7].[H:8]/[C:2](=[C:1](\[N:11]([H:6])[N:10]([H:4])[H:5])/[O-:12])/[O:13][C:3](=[O:14])[H:9] | [
-1.1206640005111694,
0.5868170261383057,
0.1348620057106018,
0.24135500192642212,
-0.2239760011434555,
0.1228950023651123,
2.5428049564361572,
0.11502400040626526,
-0.36608201265335083,
-2.4191770553588867,
-2.3097798824310303,
0.410504013299942,
-1.3632299900054932,
-1.4362629652023315,
... | [
-284183.96875
] | [
64.55677795410156,
38.047115325927734,
-5.309030055999756,
13.330414772033691,
-49.926612854003906,
83.92350769042969,
109.93665313720703,
-119.5772705078125,
109.05170440673828,
16.81911277770996,
89.13753509521484,
-67.21036529541016,
-101.7138442993164,
-10.333314895629883,
63.6220321... |
[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] | [
-2.7093899250030518,
-0.06150899827480316,
-0.42065200209617615,
0.5717359781265259,
-0.4156799912452698,
0.24589799344539642,
2.6414709091186523,
0.48422399163246155,
-0.05217000097036362,
-1.7344850301742554,
1.226889967918396,
-0.1332249939441681,
-3.588857889175415,
-0.7008460164070129... | [
-284258.25
] | [
-32.28875732421875,
-9.940476417541504,
20.50330924987793,
41.30912780761719,
11.586740493774414,
-34.678871154785156,
59.26429748535156,
8.898139953613281,
-30.88876724243164,
-36.51397705078125,
49.46576690673828,
-5.030576705932617,
-4.930380821228027,
-1.1707741022109985,
-18.8567142... |
[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] | [
1.5426650047302246,
-0.959945023059845,
-0.32811999320983887,
-0.799360990524292,
-0.9446629881858826,
0.299142986536026,
-1.9423819780349731,
0.09909199923276901,
0.08131500333547592,
3.595503091812134,
1.2114050388336182,
0.2902959883213043,
1.4304640293121338,
-1.9372800588607788,
-0.... | [
-284300.75
] | [
-11.970564842224121,
37.222694396972656,
8.023755073547363,
-21.642086029052734,
0.19195714592933655,
31.836637496948242,
-0.595867931842804,
-74.99390411376953,
-11.05912971496582,
-63.70589828491211,
-5.068413734436035,
1.0946942567825317,
14.307398796081543,
23.68154525756836,
29.0320... |
[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] | [
1.5355290174484253,
0.04725399985909462,
-0.05087000131607056,
-0.6303250193595886,
0.4506640136241913,
1.071593999862671,
-2.1394729614257812,
-0.04500399902462959,
-0.6596649885177612,
3.318305015563965,
-0.6752849817276001,
-0.6400690078735352,
2.4594430923461914,
-1.6474839448928833,
... | [
-284349.6875
] | [
-7.746608257293701,
23.5997371673584,
-13.454277038574219,
64.53640747070312,
22.29024887084961,
-38.4005126953125,
13.58714771270752,
0.47591978311538696,
8.138999938964844,
-25.044179916381836,
-4.080151557922363,
1.0042184591293335,
-2.5179011821746826,
-4.068212985992432,
-3.87422919... |
[H+:5].[H:4][C-:1]([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14] | [
1.2387059926986694,
1.1801689863204956,
0.7864999771118164,
-0.4670040011405945,
-0.7394829988479614,
0.49083200097084045,
-1.8252450227737427,
-0.18788699805736542,
-0.06369999796152115,
0.29332900047302246,
1.967303991317749,
1.2691999673843384,
2.284532070159912,
1.8162020444869995,
-... | [
-284181.40625
] | [
31.77665138244629,
35.485130310058594,
63.8350944519043,
-79.22218322753906,
27.33531379699707,
74.03697204589844,
24.99336814880371,
98.80979919433594,
-30.7308349609375,
70.57518005371094,
-62.51492691040039,
-46.21895217895508,
-79.73272705078125,
-46.20582962036133,
71.24578857421875... |
[H+:9].[H:7][C:2](=[O:12])[H:8].[H:6][N:11]=[C:1]=[N+:10]([H:4])[H:5].[C-:3](=[O:13])[O-:14] | [
1.1777390241622925,
-0.22271400690078735,
-0.11485199630260468,
-0.5623440146446228,
1.4657950401306152,
-0.2002120018005371,
-1.5567220449447632,
-0.7599250078201294,
0.6866809725761414,
2.969449043273926,
-1.21259605884552,
0.19006499648094177,
3.0923569202423096,
0.20055900514125824,
... | [
-284200.625
] | [
40.89943313598633,
-58.88215637207031,
-82.77056884765625,
-7.063803195953369,
-56.986305236816406,
-35.426300048828125,
-72.10466766357422,
73.57849884033203,
-119.62669372558594,
-7.488965034484863,
-28.69222640991211,
-10.357926368713379,
-52.09785079956055,
-17.034366607666016,
-54.5... |
[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] | [
-1.550624966621399,
-0.5673410296440125,
0.01104000024497509,
-0.2532320022583008,
0.173908993601799,
-0.11510899662971497,
0.9297540187835693,
-0.7033849954605103,
-0.2053450047969818,
-2.1585450172424316,
1.1074090003967285,
-0.32114100456237793,
-3.6064610481262207,
-0.1356240063905716,... | [
-284229.15625
] | [
9.677485466003418,
-9.213871002197266,
74.64849853515625,
30.748010635375977,
81.53800201416016,
27.29314422607422,
61.06024169921875,
-58.2658576965332,
33.85306167602539,
-97.3230209350586,
-60.18436813354492,
0.6826652884483337,
77.79412841796875,
32.11260223388672,
-96.81160736083984... |
[H+:8].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14][N:10]([H:7])/[C-:3]=[N:11]\[H:9] | [
-2.9604690074920654,
0.22775299847126007,
-0.03292600065469742,
-0.6388130187988281,
-0.08559200167655945,
0.07162699848413467,
2.490870952606201,
0.05825699865818024,
-0.10165400058031082,
-3.003899097442627,
1.3746490478515625,
0.340285986661911,
-2.9391419887542725,
-0.2899009883403778,... | [
-284152
] | [
29.251901626586914,
-4.978351593017578,
57.73802185058594,
59.66837692260742,
-67.295166015625,
-20.77536392211914,
-54.517982482910156,
115.73242950439453,
-9.549970626831055,
3.809293508529663,
-58.34193801879883,
-44.60995864868164,
-6.8697896003723145,
14.360519409179688,
-54.5217285... |
[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] | [
2.283853054046631,
0.5091069936752319,
0.22306300699710846,
1.8443609476089478,
-0.8621019721031189,
-0.19092600047588348,
-1.5402840375900269,
-0.9244909882545471,
0.05253800004720688,
0.2883889973163605,
1.272191047668457,
-0.30887800455093384,
3.380086898803711,
0.6990290284156799,
-0... | [
-284214.65625
] | [
-0.3729810416698456,
52.15070343017578,
27.77729606628418,
-26.0512638092041,
-17.221498489379883,
26.417842864990234,
-39.68178939819336,
-57.76054763793945,
31.711244583129883,
106.77391052246094,
27.548887252807617,
25.116220474243164,
-67.21533203125,
-3.2233948707580566,
28.17289924... |
[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] | [
1.7739930152893066,
0.025635000318288803,
0.14783500134944916,
-0.7565150260925293,
0.1269810050725937,
0.10071399807929993,
-1.9203380346298218,
-0.8463810086250305,
0.0953420028090477,
2.2483808994293213,
-1.8891509771347046,
-0.34750500321388245,
3.6637110710144043,
-0.5738630294799805,... | [
-284246.78125
] | [
78.17298889160156,
51.27314758300781,
-102.9443130493164,
35.30694580078125,
53.31761932373047,
23.337013244628906,
-28.76968765258789,
-70.64640808105469,
23.253604888916016,
61.766117095947266,
61.321163177490234,
2.12813138961792,
-64.72342681884766,
-25.247648239135742,
31.6650218963... |
[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] | [
-2.635514974594116,
-1.3107999563217163,
-0.08062399923801422,
-0.4943549931049347,
1.338804006576538,
0.4767790138721466,
2.2398929595947266,
-0.16072200238704681,
0.03917799890041351,
-2.5120270252227783,
-2.384953022003174,
-0.28155699372291565,
-3.587815999984741,
-0.9352049827575684,
... | [
-284260.65625
] | [
62.50197982788086,
-17.04595375061035,
-3.282524585723877,
23.393083572387695,
-23.48049545288086,
-28.989137649536133,
34.955081939697266,
43.30811309814453,
6.305908203125,
-3.0002529621124268,
13.719889640808105,
-1.3427751064300537,
-26.97553062438965,
19.950687408447266,
5.596593856... |
[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] | [
1.329360008239746,
-0.05731699988245964,
-0.015573999844491482,
0.01512099988758564,
0.33425799012184143,
0.568120002746582,
-1.2829689979553223,
-0.4499500095844269,
0.04007900133728981,
2.4011120796203613,
-1.5751279592514038,
-0.5277500152587891,
1.0491939783096313,
-1.9740819931030273,... | [
-284338.71875
] | [
18.402976989746094,
62.855865478515625,
-34.05274963378906,
-51.651275634765625,
25.699954986572266,
-49.6514778137207,
45.29170608520508,
-50.07358932495117,
-6.530050754547119,
11.773969650268555,
1.9630424976348877,
2.8210647106170654,
-39.896751403808594,
-33.26961135864258,
10.83046... |
[H+:8].[H:7]/[C:3](=[C:2](/[O-:13])\[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])/[O:14][H:9] | [
-1.5930180549621582,
-0.32032498717308044,
-0.08338399976491928,
0.6932839751243591,
0.486642986536026,
-0.09092500060796738,
2.1276729106903076,
0.029733000323176384,
-0.3119249939918518,
-2.7848610877990723,
0.7345029711723328,
0.7026820182800293,
-1.5273820161819458,
1.7432819604873657,... | [
-284240.375
] | [
154.19223022460938,
43.810089111328125,
17.840848922729492,
-48.01277160644531,
42.84047317504883,
-43.28966522216797,
-4.760814189910889,
97.7484359741211,
-76.07584381103516,
-74.52033996582031,
15.685101509094238,
22.200328826904297,
10.290297508239746,
-12.67668628692627,
-8.74763774... |
[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] | [
1.8517730236053467,
-0.4596720039844513,
0.3980560004711151,
0.32532501220703125,
-0.5474799871444702,
0.4563409984111786,
-2.128174066543579,
0.4517509937286377,
-0.20444799959659576,
1.791113018989563,
0.9562510251998901,
-0.7485929727554321,
1.9842430353164673,
-0.28318700194358826,
1... | [
-284164.5625
] | [
60.77284622192383,
-48.495750427246094,
18.900747299194336,
84.95096588134766,
126.47913360595703,
84.06010437011719,
-16.40118408203125,
23.40864372253418,
48.89139938354492,
82.81098175048828,
-13.452591896057129,
-1.7870784997940063,
23.971012115478516,
-4.284543514251709,
-66.0229034... |
[H+:5].[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])/[C:1](=[N:10]\[H:4])/[O-:12])[O:13][H:8] | [
-1.436486005783081,
-0.09493999928236008,
0.03615200147032738,
-0.10116200149059296,
-0.3591499924659729,
-0.7439979910850525,
2.079340934753418,
-0.16671599447727203,
0.42339399456977844,
-2.3318750858306885,
-1.7307449579238892,
-0.5139930248260498,
-3.123363971710205,
-1.032830953598022... | [
-284236
] | [
18.90138053894043,
31.22810173034668,
138.49671936035156,
-39.66215133666992,
-28.053014755249023,
53.47092056274414,
-21.616657257080078,
-48.37589645385742,
-24.07070541381836,
-33.42946243286133,
90.5069580078125,
-16.07004165649414,
28.3848876953125,
59.67799377441406,
-103.847763061... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[N:10][N:11]([H:7])[H:8])[C:3](=[O:14])[O:13][H:9] | [
-2.559951066970825,
-0.4164679944515228,
0.08807899802923203,
-0.3167389929294586,
-0.10648299753665924,
-0.034540001302957535,
1.1444350481033325,
-0.665024995803833,
-0.006200000178068876,
-2.908194065093994,
0.6007980108261108,
-0.5739229917526245,
-2.520803928375244,
-0.043481998145580... | [
-284275.65625
] | [
-33.35795974731445,
37.803585052490234,
25.328899383544922,
-6.469125747680664,
-8.414119720458984,
-33.37791442871094,
101.87046813964844,
-3.357233762741089,
20.976224899291992,
25.64682388305664,
-80.09777069091797,
36.549503326416016,
5.007669925689697,
-11.50804328918457,
-52.050888... |
[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] | [
-0.5863040089607239,
0.30470800399780273,
-0.13521599769592285,
2.0290589332580566,
-0.5496050119400024,
0.12028700113296509,
1.643867015838623,
0.8724160194396973,
0.4075450003147125,
-3.3721039295196533,
-0.04232899844646454,
-0.46683600544929504,
-0.6078770160675049,
-1.863940954208374,... | [
-284217.8125
] | [
-64.9110107421875,
77.63294982910156,
34.86476516723633,
69.92964172363281,
21.908315658569336,
-1.767270565032959,
-24.34450340270996,
-5.413576602935791,
-66.64693450927734,
35.73735809326172,
-46.299560546875,
58.80978775024414,
14.563425064086914,
81.74156188964844,
-2.93306064605712... |
[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] | [
-1.799433946609497,
-0.6236709952354431,
0.033514998853206635,
-0.8069869875907898,
0.6646729707717896,
-0.1288979947566986,
1.9326709508895874,
0.013292999938130379,
-0.3394159972667694,
-0.27341699600219727,
-1.5466550588607788,
-0.5665599703788757,
-2.396836996078491,
-0.103269003331661... | [
-284221.75
] | [
-46.907840728759766,
133.63905334472656,
-78.75273132324219,
-62.496646881103516,
93.77412414550781,
38.884769439697266,
21.489948272705078,
-73.2333984375,
-64.62026977539062,
-61.93057632446289,
-40.92666244506836,
59.25664138793945,
11.1295804977417,
-49.95481872558594,
-8.43252849578... |
[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] | [
-1.4519280195236206,
-0.16121399402618408,
0.11924999952316284,
0.806177020072937,
0.6066960096359253,
-0.20103199779987335,
2.1949799060821533,
-0.04712799936532974,
-0.24493099749088287,
-2.1124179363250732,
-1.6912519931793213,
-1.379364013671875,
-3.1720449924468994,
-0.596341013908386... | [
-284295.34375
] | [
0.7249611616134644,
22.56854820251465,
45.51316452026367,
66.16664123535156,
-33.5198974609375,
-6.15388822555542,
22.645366668701172,
-12.782455444335938,
-52.87795639038086,
11.818289756774902,
108.98946380615234,
39.303462982177734,
40.322078704833984,
11.917370796203613,
-37.83733367... |
[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] | [
1.2592010498046875,
0.1676969975233078,
-0.0034580000210553408,
-0.056380998343229294,
-0.4402030110359192,
0.6566839814186096,
-1.2298729419708252,
0.34479400515556335,
0.05440400168299675,
2.0763330459594727,
2.0757529735565186,
-0.29561299085617065,
0.3675900101661682,
1.805318951606750... | [
-284353.28125
] | [
24.604997634887695,
-42.07391357421875,
14.683090209960938,
47.395912170410156,
48.65894317626953,
-14.399312019348145,
-7.227756023406982,
-31.96454429626465,
0.6414781808853149,
-17.5096378326416,
-20.953149795532227,
3.50586199760437,
-9.008957862854004,
34.224853515625,
6.78710842132... |
[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] | [
1.5931940078735352,
0.11123000085353851,
-0.024651000276207924,
-0.4385930001735687,
0.04115799814462662,
1.134539008140564,
-2.117755889892578,
0.2020930051803589,
-0.5684670209884644,
2.156507968902588,
-1.7195459604263306,
-0.36998501420021057,
3.267967939376831,
-0.4457629919052124,
... | [
-284339.59375
] | [
-17.91319465637207,
-5.695491313934326,
-46.99056625366211,
2.575801372528076,
24.795753479003906,
-14.008931159973145,
-68.3173828125,
-2.067301034927368,
-22.92228889465332,
23.91901206970215,
11.598989486694336,
-11.042402267456055,
-47.65557861328125,
-26.91192054748535,
47.992458343... |
[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]/[O:14][H:9])/[O:12][C:3](=[O:13])[N:10]([H:7])[H:8] | [
0.8641170263290405,
1.9702039957046509,
-0.25547799468040466,
0.892874002456665,
0.4114629924297333,
-0.2719219923019409,
-1.332548975944519,
-0.10614699870347977,
0.1300390064716339,
0.007170999888330698,
1.9980050325393677,
0.6893100142478943,
1.8246530294418335,
2.2890689373016357,
0.... | [
-284209.59375
] | [
-81.82695007324219,
-61.17328643798828,
34.660186767578125,
-134.7408447265625,
54.07301330566406,
-50.149864196777344,
-44.65981674194336,
5.014789581298828,
-45.26811218261719,
53.42232131958008,
27.52109146118164,
-71.8709487915039,
19.43944549560547,
3.2392468452453613,
13.5667200088... |
[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] | [
-2.2791199684143066,
-0.7123690247535706,
0.23633399605751038,
-0.3498690128326416,
0.7597119808197021,
-0.055052001029253006,
2.042573928833008,
0.21372300386428833,
-0.09540600329637527,
-2.8719680309295654,
-0.27719300985336304,
-0.5296249985694885,
-2.5259599685668945,
-0.3446649909019... | [
-284280.46875
] | [
60.01356887817383,
11.784876823425293,
61.96607971191406,
-21.546749114990234,
124.46949005126953,
15.767186164855957,
-26.312551498413086,
-71.84173583984375,
96.55300903320312,
-9.861610412597656,
17.5606632232666,
-14.979659080505371,
0.024059122428297997,
-22.882274627685547,
-54.375... |
[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] | [
1.8231970071792603,
0.028642000630497932,
0.1870730072259903,
0.43987900018692017,
-0.09258399903774261,
0.8773999810218811,
-2.0204899311065674,
0.48543301224708557,
0.42145198583602905,
2.689718008041382,
1.2138290405273438,
-1.2137969732284546,
0.9326189756393433,
1.546713948249817,
-... | [
-284318.84375
] | [
-62.89250183105469,
22.638105392456055,
-41.78630065917969,
-40.23064041137695,
61.65212631225586,
-14.099016189575195,
-12.226802825927734,
2.7080843448638916,
15.466538429260254,
-23.025299072265625,
1.4301108121871948,
3.5547690391540527,
20.08770179748535,
-7.6078386306762695,
2.3200... |
[H+:6].[H:4][C-:1]([H:5])[N:10](/[C:2](=[N:11]\[H:8])/[O:13][C:3](=[O:14])[H:9])[O:12][H:7] | [
-2.3758039474487305,
-0.45322999358177185,
0.07163400202989578,
-0.20686300098896027,
0.8331130146980286,
-0.07557100057601929,
1.986693024635315,
-0.046803999692201614,
-0.1735920011997223,
-2.7817070484161377,
0.3527190089225769,
-0.7467949986457825,
-2.6216299533843994,
-0.4161069989204... | [
-284198.59375
] | [
19.271120071411133,
-49.11252212524414,
-40.130130767822266,
-20.822229385375977,
-3.294814348220825,
7.7525434494018555,
-3.589029550552368,
-93.86265563964844,
167.16734313964844,
15.506389617919922,
-38.40100860595703,
62.45850372314453,
-5.35220193862915,
-2.392343044281006,
-89.4058... |
[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] | [
1.2817120552062988,
-0.9384530186653137,
0.5236600041389465,
-0.27614301443099976,
-0.8942949771881104,
0.2837440073490143,
-0.3618229925632477,
1.6848399639129639,
0.1710139960050583,
1.9811840057373047,
-0.7511280179023743,
-1.4103410243988037,
1.546051025390625,
-0.2635999917984009,
1... | [
-284275.34375
] | [
-9.03969955444336,
74.18241119384766,
18.855436325073242,
47.266014099121094,
-33.321712493896484,
-74.92984008789062,
50.57243347167969,
-32.44364547729492,
32.12941360473633,
8.487717628479004,
5.66967248916626,
46.940425872802734,
-13.257777214050293,
-14.381787300109863,
-17.04527091... |
[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] | [
-1.23506498336792,
-1.1154060363769531,
0.17940199375152588,
-0.20241199433803558,
0.0057470002211630344,
0.08159200102090836,
1.2893470525741577,
-0.3339039981365204,
0.093688003718853,
-2.654994010925293,
0.5620989799499512,
-0.4228670001029968,
-3.2814269065856934,
-1.2095049619674683,
... | [
-284228.5
] | [
18.497257232666016,
-54.201087951660156,
48.698055267333984,
44.75298309326172,
-39.589447021484375,
-3.8428735733032227,
62.03669738769531,
37.409950256347656,
-42.10541915893555,
15.367854118347168,
-126.78419494628906,
19.622682571411133,
51.292724609375,
42.036293029785156,
-59.54643... |
[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] | [
0.2584399878978729,
-0.504069983959198,
0.28248101472854614,
-1.0575510263442993,
-1.1864579916000366,
0.4324510097503662,
-2.014446973800659,
-0.3925110101699829,
-0.4716080129146576,
1.8123209476470947,
1.7515779733657837,
-0.021988999098539352,
-0.5763599872589111,
1.1325949430465698,
... | [
-284262.78125
] | [
24.484859466552734,
-6.513060569763184,
-44.384090423583984,
-40.34270095825195,
23.45022964477539,
-4.978642463684082,
-19.894468307495117,
64.6161117553711,
7.120682239532471,
-8.359599113464355,
5.513058662414551,
-11.485055923461914,
-2.876364231109619,
11.517745018005371,
10.5017271... |
[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] | [
-1.1869850158691406,
-0.3144319951534271,
0.01142400037497282,
1.111678957939148,
0.6989799737930298,
-0.7283110022544861,
1.058467984199524,
-0.9572359919548035,
0.5941669940948486,
-2.670279026031494,
0.6673769950866699,
-0.9151819944381714,
-1.4859859943389893,
1.7392220497131348,
0.9... | [
-284239.09375
] | [
-107.33280944824219,
58.454307556152344,
-17.91864585876465,
17.956716537475586,
76.9703598022461,
-43.966487884521484,
-16.181941986083984,
-79.95841217041016,
-13.657432556152344,
14.774291038513184,
-72.34130859375,
46.73358154296875,
40.853267669677734,
-97.01239776611328,
-17.299160... |
[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] | [
-1.2571369409561157,
-0.04370899870991707,
-0.03153200075030327,
1.6936110258102417,
-0.7294899821281433,
0.11971700191497803,
1.6441160440444946,
0.7634580135345459,
-0.20009200274944305,
-1.120658040046692,
-1.9473470449447632,
0.4499239921569824,
2.552021026611328,
-1.111456036567688,
... | [
-284280.21875
] | [
-25.638084411621094,
17.370800018310547,
17.946796417236328,
32.12750244140625,
29.732051849365234,
26.543235778808594,
-3.4954802989959717,
18.210124969482422,
-19.018829345703125,
-10.120235443115234,
-22.219738006591797,
-6.250132083892822,
9.988524436950684,
-7.430685520172119,
-0.01... |
[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] | [
2.635938882827759,
-0.25606000423431396,
0.32592499256134033,
0.05618099868297577,
1.305124044418335,
-0.1762319952249527,
-0.34411999583244324,
-1.0087640285491943,
0.34258100390434265,
2.6360270977020264,
0.8376269936561584,
0.4835360050201416,
3.4312589168548584,
-0.6067699790000916,
... | [
-284242.0625
] | [
-0.7081248760223389,
9.791794776916504,
-53.21444320678711,
-21.65777015686035,
35.43634033203125,
43.459259033203125,
-99.4203872680664,
-121.08329772949219,
70.36664581298828,
16.072914123535156,
-15.943442344665527,
16.78219223022461,
12.869925498962402,
8.726752281188965,
24.54803657... |
[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] | [
3.337639093399048,
-0.6975240111351013,
0.1751279979944229,
0.2802259922027588,
1.075659990310669,
0.41624099016189575,
-2.363070011138916,
-0.8207550048828125,
0.002767000114545226,
3.856010913848877,
-1.610334038734436,
-0.07944100350141525,
3.788182020187378,
0.4456320106983185,
0.291... | [
-284169.5625
] | [
-146.9981689453125,
64.80404663085938,
-12.624556541442871,
34.24745178222656,
99.59992218017578,
-75.82737731933594,
17.127763748168945,
57.94429016113281,
2.2902638912200928,
2.9766123294830322,
-0.874244213104248,
11.795817375183105,
-22.08615493774414,
-79.84168243408203,
-10.6200342... |
[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] | [
-0.2377229928970337,
-0.6414830088615417,
0.41540199518203735,
-1.6564849615097046,
-0.3033449947834015,
0.0008800000068731606,
2.0390989780426025,
-0.1786389946937561,
-0.15163199603557587,
1.309259057044983,
2.3522510528564453,
-0.32104799151420593,
0.8450120091438293,
2.0341060161590576... | [
-284333.96875
] | [
12.743447303771973,
3.824191093444824,
28.18386459350586,
4.933781623840332,
32.10204315185547,
-33.98762893676758,
56.282161712646484,
15.970869064331055,
-31.38542366027832,
0.3852163255214691,
-24.237224578857422,
-12.060090065002441,
1.4671369791030884,
-11.307515144348145,
3.3132777... |
[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] | [
-0.8856269717216492,
-0.06344100087881088,
0.1807280033826828,
0.4489929974079132,
-0.5089349746704102,
0.592930018901825,
1.686203956604004,
0.02523300051689148,
-0.18842700123786926,
-1.9382129907608032,
1.5820690393447876,
0.2261819988489151,
-0.20809699594974518,
1.7452510595321655,
... | [
-284278.0625
] | [
-0.20605656504631042,
3.9267194271087646,
68.673583984375,
61.09690856933594,
60.623321533203125,
34.57838821411133,
-15.153963088989258,
-66.3412857055664,
51.75565719604492,
35.21371078491211,
2.284461736679077,
20.578285217285156,
-56.15422439575195,
-19.201807022094727,
67.6371078491... |
[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] | [
3.062096118927002,
0.8468649983406067,
-0.017443999648094177,
1.3535360097885132,
-0.8038750290870667,
0.0980449989438057,
-1.9911259412765503,
-0.012350999750196934,
0.04503300040960312,
4.144130229949951,
0.7478950023651123,
-0.45157501101493835,
2.828502893447876,
1.4132779836654663,
... | [
-284299.9375
] | [
-12.82432746887207,
-4.086082935333252,
-35.73963165283203,
-65.25577545166016,
36.024383544921875,
4.70941686630249,
-27.259077072143555,
-60.10167694091797,
-35.12727355957031,
-45.97954177856445,
11.885602951049805,
34.91200256347656,
20.96844482421875,
-20.583229064941406,
-34.640106... |
[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] | [
2.3614089488983154,
1.219506025314331,
0.08322799950838089,
0.3949519991874695,
-1.5749249458312988,
-0.14044299721717834,
-1.6788920164108276,
0.8014180064201355,
0.37450700998306274,
3.1008429527282715,
1.7763769626617432,
-0.5935099720954895,
2.1054179668426514,
1.582751989364624,
1.2... | [
-284208.65625
] | [
-17.965591430664062,
7.950949192047119,
18.17461585998535,
24.61783790588379,
-43.178951263427734,
33.04513931274414,
46.52626419067383,
-5.547547340393066,
-32.30556106567383,
-32.609046936035156,
-14.583003997802734,
28.1955623626709,
23.957862854003906,
-29.489521026611328,
-82.476547... |
[H+:7].[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:8] | [
2.9325220584869385,
-0.2816630005836487,
-0.1591230034828186,
-0.2817389965057373,
0.6403629779815674,
-0.03201499953866005,
-1.440803050994873,
-0.427947998046875,
-0.14976300299167633,
3.159389019012451,
0.4378400146961212,
-0.8693209886550903,
2.9324541091918945,
0.45035499334335327,
... | [
-284199.03125
] | [
-101.35198974609375,
72.26630401611328,
72.7328872680664,
-41.51761245727539,
63.92796325683594,
15.953035354614258,
-15.777975082397461,
-27.735342025756836,
29.31447410583496,
0.2111947238445282,
24.06071662902832,
-49.51888656616211,
16.51570701599121,
-54.450809478759766,
-27.4757175... |
[H+:6].[H+:9].[H:5]/[C:1](=[C:2](\[N-:11][O-:14])/[N:10]([H:7])[C:3](=[O:13])[H:8])/[O:12][H:4] | [
-0.4790630042552948,
1.2990189790725708,
0.31855300068855286,
-0.6083729863166809,
-0.28388500213623047,
0.16764800250530243,
1.794005036354065,
-0.21135899424552917,
0.3842430114746094,
0.45909300446510315,
2.437227964401245,
-1.1856670379638672,
-1.4803149700164795,
1.9338569641113281,
... | [
-284163.6875
] | [
-56.485992431640625,
30.898258209228516,
36.51747512817383,
-37.680702209472656,
1.6556776762008667,
-58.80217361450195,
48.79216003417969,
-122.35334014892578,
-80.70098114013672,
47.39755630493164,
-83.73235321044922,
87.85600280761719,
71.16755676269531,
-49.3958740234375,
13.83889198... |
[H+:8].[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] | [
-1.3368200063705444,
0.17451100051403046,
0.02260199934244156,
0.030073000118136406,
-0.3027310073375702,
-0.7471619844436646,
1.2098519802093506,
0.291471004486084,
-0.13482600450515747,
-2.1043529510498047,
-0.44048601388931274,
1.708598017692566,
-0.5291720032691956,
-1.3460830450057983... | [
-284236.53125
] | [
22.12116241455078,
35.89872360229492,
-53.42641067504883,
-108.87639617919922,
108.05550384521484,
13.2741060256958,
122.82099151611328,
-37.585445404052734,
82.47661590576172,
17.011606216430664,
-16.791065216064453,
18.88800048828125,
-62.29315185546875,
70.30998229980469,
-7.028307914... |
[H+:8].[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] | [
1.2716929912567139,
0.24132700264453888,
0.12864600121974945,
-0.03203500062227249,
-0.260453999042511,
-0.5650609731674194,
-1.328199028968811,
0.08012499660253525,
0.005369999911636114,
1.406365990638733,
2.3348379135131836,
0.8667200207710266,
0.1404629945755005,
1.8913600444793701,
-... | [
-284258.65625
] | [
-72.72935485839844,
32.21894836425781,
-16.51910972595215,
70.34024810791016,
44.90328598022461,
-82.30821228027344,
-69.18376159667969,
83.38417053222656,
30.488615036010742,
-15.90453052520752,
-81.22949981689453,
-80.79206085205078,
50.41490936279297,
-20.705459594726562,
25.154495239... |
[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] | [
-1.767909049987793,
-0.21547600626945496,
0.08221600204706192,
0.7051910161972046,
-0.009177999570965767,
-0.014678999781608582,
1.910539984703064,
-0.8540319800376892,
0.07785099744796753,
-2.557910919189453,
1.7840830087661743,
-0.23218099772930145,
-0.8057839870452881,
1.609576940536499... | [
-284236.90625
] | [
-91.90763092041016,
35.71565628051758,
-49.19977569580078,
-10.86605167388916,
84.38018798828125,
-10.02772045135498,
49.32400131225586,
-53.301551818847656,
-38.78504943847656,
38.37234115600586,
-46.461585998535156,
16.150293350219727,
-20.41715431213379,
-8.564717292785645,
10.4304685... |
[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] | [
-0.5511459708213806,
0.5163210034370422,
0.09840100258588791,
2.0455169677734375,
-0.5613570213317871,
-0.01840599998831749,
1.6571190357208252,
0.8935080170631409,
0.2836099863052368,
-3.495690107345581,
-0.3964349925518036,
-0.20147700607776642,
-0.9501039981842041,
-1.287060022354126,
... | [
-284208.03125
] | [
-48.6298828125,
-21.950641632080078,
-55.24519348144531,
41.01465606689453,
-52.20045852661133,
-113.93204498291016,
11.902531623840332,
-17.845327377319336,
26.31204605102539,
72.62969207763672,
-1.245729923248291,
15.312417030334473,
27.85883331298828,
-12.53311824798584,
-21.030427932... |
[H+:4].[H+:5].[H+:6].[H:7][C:2]1([O:12][N:10]([C+:3]([N:11]([O:14]1)[H:9])[O-:13])[H:8])[C-3:1] | [
1.8694360256195068,
-0.18467600643634796,
1.0969120264053345,
1.3291959762573242,
0.11931800097227097,
-0.40306299924850464,
-1.3117480278015137,
-0.0432949997484684,
-0.014725999906659126,
3.162822961807251,
0.19459599256515503,
1.2372369766235352,
1.8903100490570068,
-1.521054983139038,
... | [
-284202.3125
] | [
37.07968521118164,
22.20000457763672,
69.71058654785156,
89.26769256591797,
-25.138769149780273,
34.338172912597656,
-55.6528434753418,
30.564592361450195,
74.55184173583984,
-99.3764419555664,
-24.183298110961914,
-10.00991153717041,
-8.429264068603516,
106.86676025390625,
-32.521499633... |
[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] | [
0.6459699869155884,
-0.394894003868103,
-0.07126300036907196,
-1.7262380123138428,
-0.8384870290756226,
0.21525900065898895,
-1.1073399782180786,
1.259492039680481,
0.19837500154972076,
2.4274981021881104,
1.0566649436950684,
-0.5849959850311279,
3.6725029945373535,
0.22116899490356445,
... | [
-284297.25
] | [
-49.897674560546875,
-11.340909957885742,
8.37244987487793,
-13.827584266662598,
-33.915897369384766,
20.006872177124023,
15.177074432373047,
-4.244452953338623,
39.11724090576172,
3.84584641456604,
-1.251829743385315,
8.319145202636719,
7.239049434661865,
-23.24772071838379,
-3.81781244... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.