smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N:11]([H:7])[O:12][H:8] | [
-2.022334098815918,
-1.1633210182189941,
0.4100300073623657,
0.07341299951076508,
-0.39770200848579407,
-0.2690789997577667,
-0.40322399139404297,
1.0423970222473145,
-0.1590069979429245,
-2.502007007598877,
-0.6795859932899475,
-0.44562700390815735,
-2.027698040008545,
-0.540768027305603,... | [
-284301.28125
] | [
2.0655674934387207,
35.68524169921875,
23.5317440032959,
0.9887719750404358,
-24.518024444580078,
2.7851614952087402,
41.60542678833008,
15.63243293762207,
2.296400547027588,
-9.10695743560791,
0.9454361200332642,
13.843016624450684,
-14.57607650756836,
-12.819271087646484,
-30.997364044... |
[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] | [
-2.4661080837249756,
0.5466279983520508,
-0.3740920126438141,
-1.1706260442733765,
-0.0920410007238388,
0.20095500349998474,
1.3515629768371582,
0.21328100562095642,
-0.11880599707365036,
-2.7087199687957764,
-0.2590160071849823,
-1.1174370050430298,
-3.227302074432373,
0.6373839974403381,... | [
-284302.4375
] | [
64.13363647460938,
-66.35855102539062,
-24.38327980041504,
-94.47411346435547,
4.844150066375732,
64.63713073730469,
-84.64690399169922,
101.89105224609375,
5.1034440994262695,
-6.631113529205322,
31.032468795776367,
2.847233295440674,
-32.048397064208984,
1.874417781829834,
40.932678222... |
[H+:9].[H:8][C-:3]1[O:14]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([O:13]1)([H:6])[H:7] | [
-0.5405600070953369,
-0.4066529870033264,
-0.17803199589252472,
1.8025259971618652,
-0.7980610132217407,
0.23752999305725098,
0.8714039921760559,
1.29379403591156,
0.36932799220085144,
-2.3203420639038086,
1.2649179697036743,
0.23798100650310516,
-3.4741499423980713,
-0.024841999635100365,... | [
-284255.90625
] | [
29.17287254333496,
-16.135482788085938,
33.23282241821289,
21.82994842529297,
4.45095682144165,
-87.3443832397461,
56.18588638305664,
4.583747386932373,
3.821491003036499,
-16.994834899902344,
-62.69182205200195,
-10.75998592376709,
-27.03120231628418,
-5.718430042266846,
20.565319061279... |
[H+:4].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O-:12] | [
-0.8362950086593628,
0.18193799257278442,
0.06687799841165543,
1.4160510301589966,
0.7474859952926636,
0.533390998840332,
2.6644270420074463,
0.13580100238323212,
-0.16539999842643738,
-3.9752469062805176,
-0.9413700103759766,
0.12440899759531021,
-1.416869044303894,
-1.8745490312576294,
... | [
-284242.3125
] | [
10.781943321228027,
1.5608570575714111,
11.405362129211426,
0.11398348957300186,
-85.95243835449219,
-100.84068298339844,
15.132098197937012,
53.77994155883789,
9.555937767028809,
109.03450012207031,
72.22308349609375,
-43.75712203979492,
-34.45118713378906,
76.30541229248047,
4.35594034... |
[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] | [
-0.35487601161003113,
1.854665994644165,
0.2195889949798584,
-0.9110170006752014,
0.45261499285697937,
0.012059000320732594,
2.124295949935913,
-0.6284499764442444,
0.34375500679016113,
0.43244099617004395,
2.010427951812744,
-0.6166470050811768,
-1.1798019409179688,
2.6309099197387695,
... | [
-284228.71875
] | [
38.861610412597656,
41.61697006225586,
11.55341625213623,
39.6915397644043,
33.32646560668945,
4.903177738189697,
160.92457580566406,
89.38726806640625,
-45.88729476928711,
-36.108333587646484,
2.820136308670044,
23.955520629882812,
28.025842666625977,
-21.613868713378906,
8.453250885009... |
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6] | [
-2.7415919303894043,
0.37180501222610474,
0.2320600003004074,
-0.5756459832191467,
-0.266525000333786,
-0.05254799872636795,
2.352329969406128,
0.2860110104084015,
0.19800099730491638,
-2.7316300868988037,
1.0279860496520996,
1.105368971824646,
-3.2602651119232178,
-0.6548699736595154,
0... | [
-284254.6875
] | [
-66.06646728515625,
0.6703042984008789,
-34.171852111816406,
-57.57832336425781,
-27.063508987426758,
30.786865234375,
-4.610715389251709,
-79.40060424804688,
12.30624008178711,
29.998493194580078,
-17.851688385009766,
8.839105606079102,
33.914833068847656,
38.525604248046875,
0.44201835... |
[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] | [
0.6259829998016357,
1.9765440225601196,
-0.17639000713825226,
0.8640739917755127,
0.4870069921016693,
-0.06254199892282486,
-2.2885470390319824,
-0.3490709960460663,
-0.3284969925880432,
0.11347299814224243,
2.371134042739868,
0.7922409772872925,
1.6546889543533325,
2.5426230430603027,
-... | [
-284256
] | [
10.776328086853027,
48.20890426635742,
19.749425888061523,
-29.725732803344727,
-24.400737762451172,
22.646875381469727,
31.054555892944336,
-31.286785125732422,
-36.37653732299805,
19.70085334777832,
-16.513689041137695,
-35.7122802734375,
-45.68693161010742,
-31.211883544921875,
4.3644... |
[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] | [
-2.6152379512786865,
0.4100160002708435,
0.00016999999934341758,
-0.4107230007648468,
-0.33692699670791626,
0.12391900271177292,
0.8792480230331421,
1.551071047782898,
-0.00037799999699927866,
-2.285062074661255,
1.4132579565048218,
-0.5755419731140137,
-3.424494981765747,
-0.1535860002040... | [
-284266.875
] | [
5.214649200439453,
24.51244354248047,
2.133669137954712,
-44.61064529418945,
-16.71334457397461,
-77.04253387451172,
135.37924194335938,
29.07006072998047,
10.60076904296875,
-18.719343185424805,
-68.76943969726562,
20.64156723022461,
-28.599748611450195,
17.005155563354492,
0.5936196446... |
[H+:9].[H:5][C:2]([H:6])([C:1](=[O:13])[O:12][H:4])[N:10]([H:7])[N:11]([H:8])[C-:3]=[O:14] | [
-1.6155719757080078,
-0.15411899983882904,
-0.11117099970579147,
-0.7944340109825134,
1.1221669912338257,
-0.036681000143289566,
1.9350049495697021,
-0.40261998772621155,
0.6785690188407898,
-0.1226079985499382,
-0.8491140007972717,
-1.034472942352295,
-0.50901198387146,
1.4549939632415771... | [
-284244.21875
] | [
-12.56281566619873,
-42.73927688598633,
157.33871459960938,
-135.9540252685547,
91.05819702148438,
87.35173034667969,
-55.166500091552734,
7.654991626739502,
-74.45878601074219,
50.6112060546875,
25.67998695373535,
-27.174728393554688,
-35.52968215942383,
-29.15149688720703,
-63.85261154... |
[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] | [
-3.024583101272583,
-0.4287000000476837,
0.32429900765419006,
0.3141070008277893,
0.3930850028991699,
0.056963998824357986,
1.4661259651184082,
-0.5988330245018005,
0.018487999215722084,
-2.8793790340423584,
-0.6140810251235962,
1.4730260372161865,
-4.1250810623168945,
-0.10652399808168411... | [
-284254.8125
] | [
-52.151039123535156,
-88.42877197265625,
41.83252716064453,
-78.5407943725586,
-39.502166748046875,
-87.9607162475586,
-46.088340759277344,
49.10498046875,
7.35599422454834,
18.415616989135742,
2.420429229736328,
-49.19914627075195,
45.698455810546875,
27.605674743652344,
-32.88463592529... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
-1.7062129974365234,
-0.07494399696588516,
0.17156900465488434,
0.11056199669837952,
1.511273980140686,
0.40241700410842896,
1.2582449913024902,
-1.0923360586166382,
0.2325800061225891,
-2.6831040382385254,
-0.22460199892520905,
-0.19780699908733368,
-1.7173420190811157,
-0.528753995895385... | [
-284226.5625
] | [
-4.757285118103027,
-62.69889450073242,
48.62308120727539,
-14.941161155700684,
6.504106044769287,
-65.1249008178711,
-45.16862487792969,
4.54293966293335,
-30.256223678588867,
-33.03720474243164,
17.79946517944336,
-8.544867515563965,
8.93508529663086,
33.951072692871094,
-55.6223945617... |
[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] | [
-1.7177530527114868,
-0.21293599903583527,
0.052326999604701996,
0.577305018901825,
0.11943700164556503,
-0.0014400000218302011,
1.6780140399932861,
-0.7109079957008362,
0.5116599798202515,
-2.4059200286865234,
1.7852360010147095,
0.3179120123386383,
-0.6265599727630615,
1.593222975730896,... | [
-284273
] | [
33.918601989746094,
99.31851196289062,
-10.229146957397461,
50.088356018066406,
-89.97223663330078,
-20.07415199279785,
94.36627960205078,
-63.68655776977539,
37.396629333496094,
42.813926696777344,
-33.22901153564453,
10.855124473571777,
-75.09213256835938,
-28.59701156616211,
-27.00540... |
[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] | [
2.1794779300689697,
-0.41833600401878357,
-0.1421460062265396,
0.8852649927139282,
-1.172961950302124,
-0.43312400579452515,
-2.0860679149627686,
-0.13728100061416626,
-0.2454259991645813,
0.854665994644165,
2.383481979370117,
-0.1506980061531067,
3.4239449501037598,
-0.7958409786224365,
... | [
-284189.4375
] | [
139.4279327392578,
76.76761627197266,
-43.620418548583984,
-43.416229248046875,
27.986167907714844,
21.460376739501953,
-61.03886032104492,
13.734306335449219,
33.12787628173828,
-1.1509851217269897,
-99.12883758544922,
42.68310546875,
-95.46831512451172,
7.032923221588135,
15.5016012191... |
[H+:5].[H:6]/[C:1](=[C:2](\[N-:10][H:7])/[N:11]([H:8])[O:13][C:3](=[O:14])[H:9])/[O:12][H:4] | [
1.7580629587173462,
0.4351060092449188,
0.21418100595474243,
0.22025899589061737,
0.8294820189476013,
-0.09136500209569931,
-1.54693603515625,
-0.7856119871139526,
0.32297998666763306,
2.0465450286865234,
-1.4791189432144165,
0.654941976070404,
2.5735809803009033,
1.4446289539337158,
-0.... | [
-284213.6875
] | [
15.69725227355957,
46.517276763916016,
-0.9799885749816895,
79.22969818115234,
56.069297790527344,
36.40908432006836,
-34.381534576416016,
-55.970977783203125,
168.5690155029297,
2.320911407470703,
39.402435302734375,
-128.94403076171875,
-59.23713302612305,
-82.11369323730469,
18.085430... |
[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] | [
-3.056457996368408,
-0.45175600051879883,
0.10590299963951111,
0.2894110083580017,
0.0965849980711937,
0.0880419984459877,
1.5881129503250122,
-0.36558300256729126,
0.14705100655555725,
-3.0595951080322266,
-0.5684430003166199,
1.3154469728469849,
-3.8577170372009277,
0.3129599988460541,
... | [
-284269
] | [
-74.01409912109375,
-9.869671821594238,
21.749425888061523,
-146.0537872314453,
87.01663970947266,
-3.731337785720825,
155.33131408691406,
-91.7410659790039,
-73.11811065673828,
-8.29000473022461,
-11.046050071716309,
-70.01289367675781,
9.119653701782227,
-31.91629409790039,
13.34071445... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
1.1831029653549194,
0.4602389931678772,
-0.024362999945878983,
-0.9155030250549316,
-0.6034560203552246,
0.8523629903793335,
-2.0576589107513428,
-0.2315409928560257,
-0.0921579971909523,
1.551529049873352,
2.3447179794311523,
0.10526599735021591,
-0.1428609937429428,
1.9633749723434448,
... | [
-284314.78125
] | [
37.29661178588867,
-75.25382232666016,
9.909252166748047,
-21.968515396118164,
-12.098973274230957,
-17.49471092224121,
-28.572219848632812,
24.378385543823242,
-2.9955997467041016,
6.1685404777526855,
17.849355697631836,
0.024936631321907043,
-7.207406044006348,
7.54055643081665,
-0.718... |
[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] | [
2.259287118911743,
-1.1351029872894287,
0.10696399956941605,
0.28646400570869446,
1.6621129512786865,
-0.18061800301074982,
-1.5207380056381226,
-1.0104089975357056,
0.20739200711250305,
2.610563039779663,
-1.3533109426498413,
-0.9825479984283447,
2.3855628967285156,
-1.7957470417022705,
... | [
-284236.34375
] | [
-13.942877769470215,
-43.707637786865234,
62.724246978759766,
-25.19113540649414,
-17.246761322021484,
-63.16004943847656,
2.871596097946167,
-7.6973137855529785,
-54.194217681884766,
-14.860208511352539,
15.4986572265625,
51.43960189819336,
13.27467155456543,
16.30428123474121,
-69.3871... |
[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] | [
2.661963939666748,
-0.12035399675369263,
0.2646619975566864,
0.404897004365921,
0.06337600201368332,
-0.04963500052690506,
-0.9272410273551941,
-0.7713339924812317,
0.01285099983215332,
2.579411029815674,
0.6481480002403259,
1.1341149806976318,
2.9075169563293457,
0.42757299542427063,
-0... | [
-284257.0625
] | [
-7.491091251373291,
120.36997985839844,
-59.454444885253906,
-152.59275817871094,
107.80006408691406,
-26.644765853881836,
-76.07860565185547,
-112.84652709960938,
7.314075469970703,
5.347201347351074,
-32.518192291259766,
-37.57081985473633,
-4.821569919586182,
-6.186052322387695,
55.96... |
[H+:9].[H:8][C:3]#[N:11].[H:6][C:2]([H:7])([O-:14])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5] | [
-1.5016169548034668,
-0.15809999406337738,
0.12327399849891663,
0.39118701219558716,
1.2747199535369873,
0.04895700141787529,
2.808255910873413,
-0.9857370257377625,
0.2081100046634674,
-3.166980028152466,
-1.1119400262832642,
-0.27219900488853455,
-2.319441080093384,
-0.6239349842071533,
... | [
-284107.5
] | [
95.3701171875,
154.13316345214844,
176.90591430664062,
27.32697105407715,
71.86747741699219,
-9.68372631072998,
-162.9409637451172,
-83.18643188476562,
-31.41016960144043,
50.17348098754883,
19.269662857055664,
-9.561517715454102,
19.22547721862793,
11.933510780334473,
-60.59581756591797... |
[H+:9].[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]/[N:11]([H:7])[H:8])/[C:3](=[O:13])[O-:14] | [
2.6358261108398438,
-0.5014330148696899,
0.24708600342273712,
0.2567349970340729,
-0.17110000550746918,
-0.12415900081396103,
-1.3056540489196777,
-0.6740109920501709,
0.08955100178718567,
2.441318988800049,
0.3668400049209595,
1.07020103931427,
3.262387990951538,
-0.05656300112605095,
-... | [
-284225.21875
] | [
-6.495136737823486,
55.362308502197266,
32.966156005859375,
-35.0311279296875,
-40.113346099853516,
33.52256393432617,
-54.563690185546875,
-93.55046081542969,
-61.47932434082031,
24.662124633789062,
-54.44176483154297,
-39.816917419433594,
-34.87886047363281,
10.772791862487793,
-9.6155... |
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2](=[O:13])[C:3]([H:7])([H:8])[O:14][H:9] | [
0.9257310032844543,
-1.0521899461746216,
0.05863900110125542,
-1.2442610263824463,
-0.5793020129203796,
0.03349899873137474,
-2.0219500064849854,
0.9456539750099182,
-0.05258699879050255,
3.3295369148254395,
0.9736229777336121,
-0.2975490093231201,
1.7773150205612183,
1.2925879955291748,
... | [
-284242.9375
] | [
241.08489990234375,
-118.23102569580078,
-33.17538070678711,
-71.17365264892578,
11.150606155395508,
-59.39667892456055,
92.6861801147461,
-2.9769136905670166,
-42.10301208496094,
33.399864196777344,
-12.219819068908691,
-4.349098205566406,
31.992605209350586,
-30.93925666809082,
52.5669... |
[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] | [
0.2485020011663437,
-0.2942970097064972,
0.2781980037689209,
-1.2301340103149414,
-0.761447012424469,
0.6210110187530518,
-2.287134885787964,
-0.3456920087337494,
-0.2567789852619171,
2.32920503616333,
0.7272409796714783,
0.11412099748849869,
-0.3209500014781952,
1.5645270347595215,
0.33... | [
-284196.3125
] | [
-123.98774719238281,
-94.42639923095703,
-14.619364738464355,
80.0162582397461,
-89.43971252441406,
-41.37860870361328,
-53.828250885009766,
71.40128326416016,
-54.85536193847656,
-43.374881744384766,
61.05290603637695,
-32.49965286254883,
30.30279541015625,
-22.430788040161133,
15.91091... |
[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] | [
2.306096076965332,
0.43307098746299744,
0.2452629953622818,
-1.0031800270080566,
-1.0857199430465698,
0.3315980136394501,
-2.2121639251708984,
0.693041980266571,
-0.1521179974079132,
2.683213949203491,
-1.2657829523086548,
-0.6211339831352234,
2.6568479537963867,
1.4475189447402954,
0.57... | [
-284149.09375
] | [
-53.37173843383789,
43.42243957519531,
-6.6033453941345215,
100.58394622802734,
-38.48810577392578,
73.095703125,
62.40220260620117,
58.43413162231445,
48.404876708984375,
38.614627838134766,
65.79047393798828,
38.29193878173828,
-14.518280029296875,
-17.011146545410156,
4.64505434036254... |
[H+:8].[H:9]/[C:3](=[C:2](\[H:7])/[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5])/[O-:14] | [
1.492568016052246,
-0.9140250086784363,
-0.3861449956893921,
-1.850430965423584,
-0.33861300349235535,
0.7789109945297241,
-1.8083549737930298,
0.6800739765167236,
-0.5631790161132812,
0.6227489709854126,
1.4362070560455322,
0.39770498871803284,
2.4569649696350098,
-1.5918060541152954,
-... | [
-284157.28125
] | [
68.99820709228516,
13.679289817810059,
-9.314958572387695,
-29.904634475708008,
48.973506927490234,
-43.3262825012207,
-92.96328735351562,
-90.71393585205078,
29.758098602294922,
54.88726806640625,
-22.03165626525879,
3.9545364379882812,
-70.81024932861328,
4.876603603363037,
-8.35241699... |
[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] | [
0.85281902551651,
0.26673001050949097,
-0.06331399828195572,
-1.4284909963607788,
0.8618419766426086,
0.0908150002360344,
-2.7257070541381836,
0.09583599865436554,
-0.033976998180150986,
3.2923190593719482,
-0.43763700127601624,
-0.807138979434967,
1.2336009740829468,
-1.6455810070037842,
... | [
-284289.09375
] | [
4.109838485717773,
-13.29629898071289,
12.652331352233887,
-11.929075241088867,
-4.406951904296875,
18.82816505432129,
-9.473878860473633,
7.857660293579102,
6.756077766418457,
-5.512479782104492,
-8.102583885192871,
42.86064910888672,
17.690500259399414,
0.19914203882217407,
7.802123546... |
[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] | [
-2.387873888015747,
-1.1785130500793457,
0.1758580058813095,
-0.24435199797153473,
-0.027316000312566757,
-0.07171399891376495,
1.1688560247421265,
-0.43309301137924194,
0.06733600050210953,
-2.6884279251098633,
-2.2251980304718018,
-0.0184480007737875,
-2.9929039478302,
-0.511056005954742... | [
-284262.4375
] | [
-5.433154582977295,
-3.64254093170166,
-24.476261138916016,
-12.667695999145508,
14.702284812927246,
19.080745697021484,
-6.162815093994141,
-2.4702086448669434,
12.009109497070312,
6.699862957000732,
12.549443244934082,
3.9028537273406982,
-4.5775346755981445,
-5.7756242752075195,
13.36... |
[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] | [
-0.8103860020637512,
0.06572200357913971,
0.09069100022315979,
0.5163229703903198,
-0.7105960249900818,
0.4530720114707947,
1.6484750509262085,
-0.0008379999781027436,
-0.010649999603629112,
-1.9217360019683838,
1.8018239736557007,
0.20643199980258942,
-0.0037690000608563423,
1.82941305637... | [
-284295.75
] | [
-35.3369255065918,
-66.07661437988281,
22.29833221435547,
-110.39459991455078,
11.35518741607666,
-27.64248275756836,
83.20160675048828,
92.73413848876953,
-56.74406433105469,
72.32255554199219,
-21.41066551208496,
-0.5032411217689514,
-63.67961120605469,
-8.638619422912598,
42.137657165... |
[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] | [
0.5642989873886108,
-0.32330700755119324,
1.0594359636306763,
1.5197240114212036,
-0.038235001266002655,
-0.107014000415802,
-1.4520800113677979,
-0.9161480069160461,
-0.17242500185966492,
-1.520656943321228,
1.5997209548950195,
1.2384430170059204,
0.7407060265541077,
-1.3790329694747925,
... | [
-284316.84375
] | [
14.550268173217773,
-19.984214782714844,
-13.33239459991455,
28.518491744995117,
-25.749191284179688,
-5.091306209564209,
-20.143239974975586,
-17.69921112060547,
20.602638244628906,
14.529568672180176,
-1.4442932605743408,
-26.33795928955078,
-8.474980354309082,
14.285667419433594,
-9.1... |
[H+:5].[H:7]/[C:2](=[C:1](\[H:6])/[O:12][H:4])/[N-:10][O:13]/[C:3](=[N:11]\[O:14][H:9])/[H:8] | [
2.50162410736084,
0.46486198902130127,
0.13864299654960632,
1.7563649415969849,
-1.0891410112380981,
0.06661999970674515,
-1.6908270120620728,
-0.8184890151023865,
-0.2259110063314438,
0.8671290278434753,
1.9895579814910889,
-0.19176800549030304,
3.481600046157837,
0.08254200220108032,
-... | [
-284170.65625
] | [
28.62738037109375,
-25.525041580200195,
-14.549114227294922,
38.9225959777832,
28.370820999145508,
38.447975158691406,
56.6247673034668,
-109.30665588378906,
-70.16964721679688,
86.20011901855469,
-60.19289779663086,
-0.024414869025349617,
-64.7864761352539,
42.705543518066406,
60.518043... |
[H:7][C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[C:1]([H:4])([H:5])[H:6] | [
-1.7399539947509766,
0.03805600106716156,
1.1393519639968872,
-1.4216959476470947,
0.06914199888706207,
-0.3670490086078644,
1.3782260417938232,
-0.0733020007610321,
0.061142001301050186,
-2.583307981491089,
0.769868016242981,
1.5377140045166016,
-2.0606720447540283,
-1.0719239711761475,
... | [
-284263.34375
] | [
-27.18239402770996,
-14.372451782226562,
50.05113983154297,
-17.432130813598633,
31.126487731933594,
17.35538101196289,
-58.28313446044922,
45.82832336425781,
5.869679927825928,
36.2934455871582,
-36.52446365356445,
-31.19623565673828,
4.161693572998047,
45.58292007446289,
7.648448467254... |
[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] | [
-0.4168660044670105,
-0.311383992433548,
-0.15733499825000763,
1.9188090562820435,
0.25353699922561646,
0.21743400394916534,
2.4870879650115967,
-1.0036489963531494,
0.2321300059556961,
-2.76529598236084,
-1.4115550518035889,
1.1092809438705444,
-1.3573909997940063,
1.3612170219421387,
0... | [
-284170.40625
] | [
-23.30588150024414,
-70.89930725097656,
-2.458465576171875,
33.270896911621094,
-110.41973876953125,
-1.9748367071151733,
-94.86723327636719,
31.447479248046875,
-79.48313903808594,
6.818093776702881,
94.03662872314453,
-84.36688232421875,
-37.93894577026367,
13.116369247436523,
2.242693... |
[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] | [
0.933892011642456,
-0.693011999130249,
0.1663690060377121,
-0.4292849898338318,
-1.2009979486465454,
0.5018230080604553,
-2.229491949081421,
0.20843300223350525,
-0.22223299741744995,
1.7752419710159302,
1.7382999658584595,
-0.91668701171875,
-0.04996899887919426,
1.1782499551773071,
0.5... | [
-284222.53125
] | [
72.04363250732422,
53.94034957885742,
-69.92778778076172,
17.680519104003906,
-52.71539306640625,
1.5442129373550415,
81.3938217163086,
98.37008666992188,
-42.29639434814453,
8.246247291564941,
24.77509880065918,
-51.21938705444336,
36.19862747192383,
-25.630258560180664,
-16.59462547302... |
[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] | [
-2.6727049350738525,
-0.5495039820671082,
0.06523899734020233,
-0.42252299189567566,
0.2599959969520569,
-0.11978799849748611,
1.2635940313339233,
-1.437270998954773,
-0.12091200053691864,
-3.04695200920105,
-1.048751950263977,
1.1343079805374146,
-3.6043460369110107,
0.22586199641227722,
... | [
-284249.5625
] | [
-32.26683807373047,
-44.78271484375,
-19.477771759033203,
56.118892669677734,
-89.21151733398438,
-4.164254665374756,
25.494760513305664,
-16.818492889404297,
34.51506805419922,
27.902591705322266,
37.329959869384766,
-63.79442596435547,
60.43049621582031,
-70.86984252929688,
24.08979225... |
[H+:8].[H:6][C:2]([H:7])(/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[C:3](=[O:14])[O:13][H:9])[O-:12] | [
0.02166599966585636,
0.23805999755859375,
0.03540299832820892,
0.7564280033111572,
-1.1125249862670898,
0.5009989738464355,
-1.4611250162124634,
0.015274000354111195,
-0.1938689947128296,
2.4720211029052734,
0.6879540085792542,
-0.34834200143814087,
2.2550950050354004,
2.478555917739868,
... | [
-284244.25
] | [
-22.792255401611328,
-80.16386413574219,
-9.260461807250977,
-18.240177154541016,
-0.6184850931167603,
16.18456268310547,
-54.24059295654297,
-80.8177261352539,
61.70810317993164,
-12.520910263061523,
32.76107406616211,
14.728079795837402,
-19.20747947692871,
-51.363136291503906,
5.90539... |
[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] | [
3.239535093307495,
0.18230700492858887,
-0.13792499899864197,
-0.22341600060462952,
0.16488899290561676,
0.2491219937801361,
-2.156827926635742,
-0.8029059767723083,
0.03586199879646301,
3.3260350227355957,
0.5159350037574768,
1.0004680156707764,
3.8293049335479736,
-0.6748729944229126,
... | [
-284218.90625
] | [
-51.52875518798828,
33.580223083496094,
48.293636322021484,
-40.506141662597656,
-52.421321868896484,
-11.991862297058105,
49.462589263916016,
85.5734634399414,
59.947044372558594,
11.670638084411621,
-12.992474555969238,
-57.200714111328125,
37.63320541381836,
10.410367965698242,
-9.877... |
[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] | [
2.448167085647583,
0.30936199426651,
-0.32223600149154663,
0.05885700136423111,
0.6038780212402344,
0.014763999730348587,
-1.4440909624099731,
-0.04468400031328201,
-0.09516099840402603,
2.3918609619140625,
1.25108802318573,
-0.9171980023384094,
3.2106080055236816,
-0.3968830108642578,
-... | [
-284304.84375
] | [
-8.818340301513672,
14.162286758422852,
30.735265731811523,
-4.46118688583374,
31.4505558013916,
-4.907374382019043,
16.712568283081055,
134.62164306640625,
21.918243408203125,
7.190230369567871,
-19.374502182006836,
12.861672401428223,
-7.056075096130371,
4.232538223266602,
-3.528140068... |
[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] | [
1.2972619533538818,
0.07121399790048599,
0.009158000349998474,
-0.06182999908924103,
-0.40085700154304504,
0.5859889984130859,
-1.250506043434143,
0.36514899134635925,
0.030355000868439674,
2.260262966156006,
1.9499579668045044,
-0.2690050005912781,
0.6805130243301392,
2.055946111679077,
... | [
-284354.25
] | [
37.71067810058594,
25.345378875732422,
-22.002260208129883,
12.643646240234375,
-6.061723709106445,
37.154998779296875,
-23.4985408782959,
-7.270817756652832,
-38.6318244934082,
-8.840847969055176,
-16.72333335876465,
3.3582379817962646,
12.123773574829102,
-19.99868392944336,
-7.1661620... |
[H:6][C:2]([H:7])([C:1](=[N:11][N:10]([H:4])[H:5])[C:3](=[O:14])[O:13][H:9])[O:12][H:8] | [
0.03556500002741814,
-0.07793299853801727,
0.1302960067987442,
0.9288550019264221,
-1.315850019454956,
0.43518000841140747,
-1.5812180042266846,
-0.1838729977607727,
-0.10683300346136093,
2.1771349906921387,
2.096674919128418,
-0.3608950078487396,
2.270941972732544,
0.6593700051307678,
0... | [
-284275.59375
] | [
-19.29496955871582,
94.3357162475586,
-47.93565368652344,
-30.649093627929688,
93.11225891113281,
-15.23437213897705,
50.20553207397461,
20.42748260498047,
55.298805236816406,
-5.426600456237793,
19.714874267578125,
17.446332931518555,
29.85307502746582,
-26.590682983398438,
19.271526336... |
[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] | [
-2.152841091156006,
-0.3945780098438263,
-0.1513260006904602,
-1.00929594039917,
-1.1425039768218994,
0.4983139932155609,
2.210253953933716,
-0.1492989957332611,
0.16245199739933014,
-1.0479029417037964,
2.3784871101379395,
0.03302599862217903,
-3.079706907272339,
-0.8819059729576111,
-0... | [
-284264.21875
] | [
-5.693764686584473,
12.78950309753418,
1.8411887884140015,
-2.314068078994751,
-14.034815788269043,
-22.56879425048828,
-40.87943649291992,
-38.581695556640625,
3.258288860321045,
-3.61220645904541,
-11.176063537597656,
7.756220817565918,
19.291778564453125,
3.6104254722595215,
3.5080416... |
[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] | [
-0.5808240175247192,
-0.3331800103187561,
-0.09727700054645538,
1.6570169925689697,
-0.907496988773346,
0.272830992937088,
1.0971670150756836,
1.285032033920288,
0.19304899871349335,
-2.3843579292297363,
1.2117689847946167,
0.2862530052661896,
-3.5132670402526855,
0.014511000365018845,
0... | [
-284315.3125
] | [
2.0538978576660156,
-8.85872745513916,
-0.09583212435245514,
-3.0329720973968506,
-0.9608708024024963,
-0.01275824848562479,
7.916881561279297,
3.027092695236206,
3.9586286544799805,
-1.2955710887908936,
-1.7834546566009521,
0.15174239873886108,
5.320033073425293,
3.2556004524230957,
-4.... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5] | [
-1.7762550115585327,
0.21864500641822815,
-0.05199800059199333,
1.393314003944397,
-0.6941559910774231,
0.5035150051116943,
2.3685219287872314,
0.4618920087814331,
0.2994849979877472,
-3.5041489601135254,
-0.9471129775047302,
0.23354999721050262,
-3.537642002105713,
0.7635160088539124,
0... | [
-284304.25
] | [
18.168092727661133,
36.94707489013672,
6.761875152587891,
-40.95335006713867,
37.45075988769531,
4.148587703704834,
27.148393630981445,
23.48093605041504,
-38.66714859008789,
-7.545884609222412,
-10.592782974243164,
7.923290729522705,
-26.311077117919922,
14.822965621948242,
14.194909095... |
[H+:4].[H+:9].[H:7][C@@:2]([C-:3]=[O:14])(/[C:1](=[N:10]\[H:5])/[N-:11][O:12][H:6])[O:13][H:8] | [
-0.8281819820404053,
0.40856999158859253,
-0.11024700105190277,
0.4731839895248413,
0.15620799362659454,
0.5986440181732178,
1.249055027961731,
-0.9921749830245972,
-0.001120000029914081,
-2.2228000164031982,
2.203955888748169,
0.1907079964876175,
-0.3234820067882538,
2.151189088821411,
... | [
-284199.875
] | [
-28.441570281982422,
82.37601470947266,
-22.312963485717773,
28.241867065429688,
-77.62427520751953,
-2.9920718669891357,
86.96969604492188,
-39.87833023071289,
-195.48426818847656,
93.7409896850586,
-41.62411880493164,
-71.23689270019531,
-47.363624572753906,
19.487773895263672,
-45.881... |
[H:8][C:3](=[N:11][O:14][H:9])[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6] | [
2.271559953689575,
0.8703839778900146,
0.07470399886369705,
1.357043981552124,
-0.2924799919128418,
-0.08164999634027481,
-1.6126149892807007,
-0.6548370122909546,
-0.155022993683815,
3.1423768997192383,
0.7066959738731384,
-0.4352000057697296,
1.668355941772461,
1.641664981842041,
-0.57... | [
-284258.15625
] | [
-58.490882873535156,
29.779476165771484,
-14.366203308105469,
-27.051252365112305,
47.148521423339844,
47.345401763916016,
-42.267066955566406,
-85.08357238769531,
12.593591690063477,
54.09453582763672,
-10.700831413269043,
-28.733484268188477,
29.329036712646484,
-19.495107650756836,
39... |
[H+:5].[H:4][C:1](=[N:10][C-:2]([N:11]([H:7])[O:12][H:8])[O:13][C:3](=[O:14])[H:9])[H:6] | [
2.747451066970825,
-0.08707399666309357,
0.23850899934768677,
0.5142980217933655,
-0.18098799884319305,
-0.33406001329421997,
-1.6910350322723389,
-0.9537330269813538,
-0.142412006855011,
3.416830062866211,
0.37620100378990173,
-0.7638450264930725,
3.2787089347839355,
-1.1233700513839722,
... | [
-284212.5
] | [
58.62245178222656,
-64.3923110961914,
53.385772705078125,
-70.34385681152344,
56.11953353881836,
24.344242095947266,
-14.146225929260254,
-17.306968688964844,
89.68282318115234,
-47.45753860473633,
-32.27295684814453,
79.47451782226562,
-6.46980619430542,
82.4390640258789,
-57.8768768310... |
[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] | [
-0.29463401436805725,
-0.5074030160903931,
0.3498860001564026,
1.0918190479278564,
-1.1481759548187256,
0.48150700330734253,
2.134121894836426,
-0.3412199914455414,
-0.23333600163459778,
0.07081200182437897,
1.672374963760376,
-0.6323630213737488,
0.10500500351190567,
1.0689829587936401,
... | [
-284269.59375
] | [
24.982492446899414,
-5.341753959655762,
21.155323028564453,
-15.65735912322998,
2.6330645084381104,
-1.2349270582199097,
26.361940383911133,
4.667530536651611,
2.602783441543579,
4.9525651931762695,
-5.338308811187744,
7.174262523651123,
-13.098807334899902,
-12.578553199768066,
-10.4591... |
[H+:8].[H:7][C:3]#[N:10].[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:11]/[O:14][H:9])/[O-:13] | [
2.8300719261169434,
-0.2932650148868561,
0.01550500001758337,
0.49431300163269043,
-0.23335100710391998,
-0.025107000023126602,
-3.1653659343719482,
-0.6207389831542969,
-0.0010639999527484179,
3.0085020065307617,
0.4772590100765228,
-0.6782209873199463,
2.7965519428253174,
0.0156720001250... | [
-284159.71875
] | [
16.3742733001709,
-91.85023498535156,
90.98184967041016,
41.7979621887207,
-9.055791854858398,
10.206029891967773,
51.29037094116211,
84.77790832519531,
36.63932800292969,
-5.578752040863037,
20.17076301574707,
-13.60018539428711,
-3.642987012863159,
-6.292422771453857,
-75.9780578613281... |
[H+:4].[H+:5].[H:9][C-:3]([O-:14])[O:13][C:2]([H:7])([H:8])[C:1](=[O:12])[N+:11](=[N-:10])[H:6] | [
-1.0701960325241089,
0.6143029928207397,
0.02007799968123436,
0.16623300313949585,
-0.1836549937725067,
-0.015290999785065651,
2.425244092941284,
0.18928100168704987,
-0.011641999706625938,
-2.1574790477752686,
-2.0444509983062744,
1.1287920475006104,
-0.6353530287742615,
-1.70097303390502... | [
-284225.625
] | [
-80.37552642822266,
19.5109920501709,
-28.844955444335938,
43.97345733642578,
10.57489013671875,
43.89767837524414,
-18.699920654296875,
21.392044067382812,
44.96646499633789,
55.32513427734375,
19.640647888183594,
-110.34879302978516,
-125.72559356689453,
-8.97763729095459,
65.055473327... |
[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] | [
1.9678709506988525,
0.10295400023460388,
-0.10056599974632263,
0.6858659982681274,
-0.8225640058517456,
0.05321599915623665,
-1.8962349891662598,
0.3442879915237427,
-0.27819299697875977,
0.9623879790306091,
1.9159129858016968,
-0.3584499955177307,
2.798604965209961,
-0.21621699631214142,
... | [
-284297.34375
] | [
-2.62294602394104,
-23.60612678527832,
-0.9466729760169983,
54.91231918334961,
-1.8500492572784424,
-58.75669860839844,
-10.951360702514648,
66.35016632080078,
-22.897066116333008,
32.89746856689453,
-47.904502868652344,
23.663476943969727,
-24.695587158203125,
8.65635871887207,
-15.1802... |
[H+:7].[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:10]/[H:8])/[N-:11][H:9] | [
-2.8725850582122803,
-0.25868698954582214,
0.23879900574684143,
-0.7021970152854919,
0.1118829995393753,
-0.28384798765182495,
1.6158920526504517,
0.03690600022673607,
0.12056499719619751,
-3.360450029373169,
0.41703000664711,
-0.5080329775810242,
-2.733354091644287,
0.19415700435638428,
... | [
-284279.03125
] | [
-122.86800384521484,
11.680816650390625,
95.21617126464844,
5.0962653160095215,
162.62063598632812,
89.74208068847656,
100.27217102050781,
8.77792739868164,
-26.958871841430664,
6.519286155700684,
-5.3884172439575195,
25.476551055908203,
-11.980996131896973,
-13.238791465759277,
-75.6193... |
[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] | [
1.2156460285186768,
-0.010487999767065048,
-0.027919000014662743,
-1.3471579551696777,
0.6395570039749146,
0.817101001739502,
-0.7117769718170166,
-0.9960179924964905,
-0.6270790100097656,
2.439742088317871,
-1.0238460302352905,
1.09894597530365,
0.9177230000495911,
2.0188260078430176,
0... | [
-284200.6875
] | [
102.22423553466797,
-0.2498513013124466,
31.819316864013672,
98.10249328613281,
-85.25737762451172,
-93.90381622314453,
-53.770328521728516,
-148.03396606445312,
1.8804655075073242,
8.12593936920166,
81.35079956054688,
-72.92496490478516,
-11.217930793762207,
-79.16012573242188,
-78.8326... |
[H:8][C:2](=[N:11][O:13][C:3](=[O:14])[H:9])[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7] | [
-2.941899061203003,
-0.21899600327014923,
-0.013740000315010548,
-0.6979560256004333,
-0.9532819986343384,
0.040908001363277435,
2.3173210620880127,
0.5430449843406677,
-0.021882999688386917,
-3.225825071334839,
-1.2429579496383667,
-0.30181801319122314,
-3.4934139251708984,
0.394311010837... | [
-284253.96875
] | [
-16.722997665405273,
-5.964179515838623,
-12.907946586608887,
44.41665267944336,
-78.37107849121094,
10.93065071105957,
65.46564483642578,
-41.007572174072266,
-5.620902061462402,
11.14921760559082,
4.940839767456055,
5.631856441497803,
-7.6964006423950195,
10.635639190673828,
1.98033893... |
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6] | [
2.515075922012329,
0.7115070223808289,
0.11046099662780762,
1.300294041633606,
-0.2048249989748001,
-0.10746300220489502,
-1.580780029296875,
-0.8528599739074707,
-0.05827400088310242,
3.433276891708374,
0.12973299622535706,
-0.2040649950504303,
2.4231109619140625,
1.6691910028457642,
-0... | [
-284245.625
] | [
-10.02733039855957,
8.41571044921875,
-17.95682716369629,
37.85334014892578,
36.000885009765625,
9.662981986999512,
-60.63045883178711,
74.30025482177734,
-87.27108764648438,
-27.934795379638672,
16.919696807861328,
10.029757499694824,
3.8337581157684326,
-32.815250396728516,
31.35484123... |
[H+:4].[H+:5].[H:9][C:3]1=[N:11][O:14][C@@:2]([O:13][N:10]1[H:8])([H:7])[C-:1]([H:6])[O-:12] | [
1.7660690546035767,
0.8229209780693054,
0.08948499709367752,
0.35254600644111633,
0.3594909906387329,
0.273250013589859,
-1.9167829751968384,
-0.5897449851036072,
0.343966007232666,
1.9471479654312134,
-1.0742290019989014,
-0.7062069773674011,
2.181035041809082,
1.4486639499664307,
1.265... | [
-284159.03125
] | [
21.14365005493164,
16.822227478027344,
85.66133880615234,
-8.625741958618164,
-14.041401863098145,
-58.866851806640625,
114.22808074951172,
44.25071716308594,
-67.4744644165039,
56.499107360839844,
48.75727844238281,
106.45320892333984,
-30.435579299926758,
-33.8565788269043,
-97.9039535... |
[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] | [
2.9022610187530518,
-0.97222900390625,
0.03269900009036064,
0.14703699946403503,
1.3280789852142334,
-0.11551699787378311,
-2.246819019317627,
-0.8733410239219666,
-0.10415200144052505,
3.3466451168060303,
-1.9516470432281494,
-0.21638500690460205,
3.5966830253601074,
-0.1657329946756363,
... | [
-284204.40625
] | [
18.72542953491211,
34.0638542175293,
-28.62494468688965,
22.129348754882812,
61.51504135131836,
26.725557327270508,
34.42720031738281,
122.30341339111328,
-30.93048095703125,
-17.68312644958496,
5.4246392250061035,
12.05112075805664,
-17.127702713012695,
-20.414125442504883,
1.3857089281... |
[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] | [
0.40404701232910156,
-0.5567399859428406,
0.801406979560852,
1.5775439739227295,
-0.1339469999074936,
-0.10290099680423737,
-1.8749749660491943,
-0.7160959839820862,
-0.10574600100517273,
-0.9929180145263672,
1.9741970300674438,
1.218319058418274,
-0.08438199758529663,
-1.5839929580688477,... | [
-284259.0625
] | [
4.673453330993652,
-40.012916564941406,
10.524301528930664,
61.42605972290039,
-81.7279281616211,
-24.80727767944336,
79.01486206054688,
35.41786193847656,
20.586313247680664,
12.985394477844238,
-59.156681060791016,
-67.05953979492188,
72.20684814453125,
17.55964469909668,
17.0360317230... |
[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] | [
-0.8277509808540344,
1.7370829582214355,
0.41043800115585327,
0.3942619860172272,
-0.25177401304244995,
0.18807299435138702,
-1.7908719778060913,
-0.9726549983024597,
0.030532000586390495,
-0.15375199913978577,
2.588085889816284,
1.4221630096435547,
-1.388772964477539,
0.6970869898796082,
... | [
-284208.03125
] | [
18.550416946411133,
-20.21364974975586,
41.432498931884766,
10.406338691711426,
-14.010642051696777,
-6.060848712921143,
22.76204490661621,
49.235599517822266,
-11.738832473754883,
-58.49774169921875,
-56.23020553588867,
-79.11026000976562,
25.814794540405273,
109.87728118896484,
-23.612... |
[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] | [
0.5600529909133911,
2.0330569744110107,
0.26541000604629517,
-0.4142470061779022,
-0.07581300288438797,
-0.1840829998254776,
1.8534899950027466,
-0.9133409857749939,
-0.2710239887237549,
1.0432230234146118,
2.363887071609497,
-0.6307089924812317,
1.101963996887207,
1.5627659559249878,
1.... | [
-284289.46875
] | [
-49.66060256958008,
19.014202117919922,
-8.693965911865234,
-29.257614135742188,
89.32979583740234,
-45.17053985595703,
21.767545700073242,
36.023460388183594,
71.95825958251953,
31.527122497558594,
-20.338083267211914,
-10.984870910644531,
-5.47824764251709,
6.8468241691589355,
-19.9944... |
[H+:7].[H:8]/[C:2](=[C:3](/[O-:13])\[O:12][H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[N:11]=[O:14] | [
1.6671969890594482,
-1.4907820224761963,
0.03208800032734871,
-0.25284600257873535,
-0.11632999777793884,
0.9739009737968445,
-1.316182017326355,
-0.2111009955406189,
-0.03239800035953522,
0.9448050260543823,
-2.32204008102417,
-0.5848420262336731,
1.9464010000228882,
-1.8552980422973633,
... | [
-284235.28125
] | [
-159.78262329101562,
-29.037691116333008,
63.5068359375,
77.29537200927734,
41.49428939819336,
139.25509643554688,
16.48295021057129,
-14.648605346679688,
-46.053504943847656,
10.054567337036133,
54.69981002807617,
56.578853607177734,
27.117586135864258,
-33.18387222290039,
20.6377086639... |
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6] | [
0.8768640160560608,
0.7243430018424988,
-0.15195100009441376,
-0.6139060258865356,
-1.0977439880371094,
0.35166800022125244,
-1.984205961227417,
-0.46864598989486694,
0.30392399430274963,
0.04446500167250633,
2.6768081188201904,
0.3958530128002167,
-1.1176190376281738,
1.4775320291519165,
... | [
-284246.125
] | [
81.87906646728516,
61.70072555541992,
53.501861572265625,
51.16379165649414,
28.224214553833008,
21.387475967407227,
-38.648799896240234,
-56.92032241821289,
-4.7881245613098145,
23.032569885253906,
11.925594329833984,
0.14407962560653687,
48.504539489746094,
15.047916412353516,
2.810417... |
[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] | [
1.3100559711456299,
-1.1459649801254272,
-0.36340799927711487,
-0.4446850121021271,
-0.4379059970378876,
1.0044699907302856,
-1.5706640481948853,
0.282463014125824,
0.07787899672985077,
2.607089042663574,
1.1717950105667114,
0.9668499827384949,
2.596613883972168,
1.8474069833755493,
-0.3... | [
-284258.5
] | [
-21.17576026916504,
14.70931625366211,
-10.144132614135742,
-70.36429595947266,
-17.322572708129883,
68.87260437011719,
-30.664846420288086,
-36.639076232910156,
-54.313236236572266,
-71.06210327148438,
-9.115412712097168,
-31.57811737060547,
-65.31217956542969,
-35.81402587890625,
0.377... |
[H+:6].[H+:9].[H:4][C-:1]([H:5])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:12])[O-:13])[N:11]=[O:14] | [
-1.3172310590744019,
1.6616979837417603,
0.23160000145435333,
0.3467310070991516,
-0.1934410035610199,
0.838824987411499,
1.4901809692382812,
0.07811500132083893,
-0.16143499314785004,
-1.516556978225708,
2.3372480869293213,
1.091025948524475,
-2.5047590732574463,
1.6801960468292236,
-0.... | [
-284226.8125
] | [
-64.62518310546875,
88.85279083251953,
-80.7141342163086,
-105.09749603271484,
-14.420225143432617,
46.21878433227539,
-49.55270767211914,
-50.83989715576172,
124.98543548583984,
21.365182876586914,
-32.09937286376953,
12.997797012329102,
76.70154571533203,
3.2173032760620117,
7.16160583... |
[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] | [
2.9181909561157227,
-0.9032679796218872,
-0.0521089993417263,
0.19048699736595154,
1.1695539951324463,
-0.2300409972667694,
-2.1800029277801514,
-0.8474599719047546,
-0.009615999646484852,
3.2325730323791504,
-1.9129120111465454,
-0.2375980019569397,
3.598249912261963,
-0.2087869942188263,... | [
-284258.125
] | [
-13.720687866210938,
12.20021915435791,
7.153071880340576,
-19.66030502319336,
5.856016159057617,
-29.762556076049805,
15.518685340881348,
7.69295597076416,
-17.207033157348633,
-6.643554210662842,
-6.989532947540283,
-1.2134032249450684,
11.614367485046387,
7.259725570678711,
-0.9498426... |
[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] | [
-3.02325701713562,
-0.6808720231056213,
0.2003280073404312,
-0.8973649740219116,
0.30961498618125916,
-0.07700400054454803,
1.396003007888794,
0.6990900039672852,
-0.18038499355316162,
-3.1736669540405273,
0.19133399426937103,
-0.5046539902687073,
-3.3557488918304443,
-1.7377209663391113,
... | [
-284278.1875
] | [
14.339954376220703,
-28.181880950927734,
-39.305419921875,
-7.707025527954102,
135.5522003173828,
14.478229522705078,
60.931854248046875,
-37.12694549560547,
2.353700637817383,
-40.28870391845703,
-18.5133113861084,
34.78628921508789,
8.83236026763916,
62.857276916503906,
28.674438476562... |
[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] | [
-1.8949099779129028,
-0.1457889974117279,
-0.32101601362228394,
-0.5297759771347046,
-0.7548580169677734,
0.014204000122845173,
1.8994590044021606,
0.3852289915084839,
0.2444159984588623,
-0.8140810132026672,
1.626121997833252,
0.2847500145435333,
-2.6004719734191895,
-0.4046190083026886,
... | [
-284228.65625
] | [
-45.02748489379883,
1.9225337505340576,
59.181053161621094,
-56.961856842041016,
-64.55084991455078,
135.39183044433594,
23.21795082092285,
105.46240997314453,
8.261612892150879,
-99.09497833251953,
-34.86943054199219,
-38.862091064453125,
40.92102813720703,
10.771254539489746,
1.4438829... |
[H+:4].[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] | [
0.5362169742584229,
0.9853609800338745,
0.6353579759597778,
1.430922031402588,
-0.1673399955034256,
-0.15509900450706482,
-1.1192280054092407,
-0.5547450184822083,
0.8106989860534668,
-2.218635082244873,
1.802333950996399,
-0.6366310119628906,
0.522392988204956,
0.9766489863395691,
1.879... | [
-284190.71875
] | [
130.18699645996094,
25.9533748626709,
104.39720153808594,
53.62248229980469,
-5.073484420776367,
41.58832931518555,
-44.489219665527344,
-45.10392761230469,
14.745319366455078,
112.04309844970703,
-62.56809616088867,
-41.131919860839844,
21.13715934753418,
-19.886558532714844,
-69.817131... |
[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] | [
1.6232579946517944,
-0.8878980278968811,
0.0438230000436306,
-0.710735023021698,
-0.9206990003585815,
0.04093199968338013,
-1.8972070217132568,
0.16908499598503113,
-0.08882500231266022,
3.4503540992736816,
1.3208869695663452,
0.09686800092458725,
1.7406660318374634,
-1.9823700189590454,
... | [
-284258.34375
] | [
90.74250030517578,
-32.36458206176758,
45.18770980834961,
2.2544639110565186,
62.73624801635742,
19.23988914489746,
-33.32054901123047,
-242.1902618408203,
23.58576202392578,
-96.41950225830078,
7.369271755218506,
-35.27857971191406,
-24.849365234375,
27.388294219970703,
-15.893436431884... |
[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][H:8] | [
1.860703945159912,
-1.4074649810791016,
0.19373300671577454,
0.9125850200653076,
-0.2553139925003052,
0.14441299438476562,
-1.4468610286712646,
0.5939030051231384,
0.3236440122127533,
2.939333915710449,
-1.106376051902771,
0.13592100143432617,
1.6977230310440063,
-2.150233030319214,
-0.6... | [
-284272.34375
] | [
-17.00363540649414,
-57.27663803100586,
-21.891210556030273,
54.78288269042969,
28.783336639404297,
-26.068899154663086,
15.325787544250488,
17.729368209838867,
2.041520118713379,
-30.78647232055664,
-1.8518611192703247,
13.16259765625,
1.710412859916687,
32.6960563659668,
26.97974777221... |
[H+:5].[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:10]/[O:12][H:4])/[N-:11][H:6] | [
0.7841280102729797,
0.016568999737501144,
-0.12961900234222412,
-1.2701770067214966,
0.6334139704704285,
-0.06723400205373764,
-2.6837050914764404,
0.24242499470710754,
-0.2417750060558319,
3.954232931137085,
0.023649999871850014,
-0.22500699758529663,
1.9371449947357178,
-2.11295890808105... | [
-284192.15625
] | [
79.1140365600586,
-56.738319396972656,
-3.843656301498413,
-51.435150146484375,
104.1216049194336,
10.662402153015137,
-31.474117279052734,
-92.12638092041016,
136.07415771484375,
-90.8517074584961,
-18.796327590942383,
51.24319076538086,
4.529499530792236,
122.8532485961914,
3.115815877... |
[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] | [
0.5822550058364868,
-0.3532400131225586,
0.024501999840140343,
-1.7667089700698853,
-0.9237890243530273,
0.1202159970998764,
-1.1262789964675903,
1.329906940460205,
0.18770000338554382,
2.339461088180542,
1.1463279724121094,
-0.12799499928951263,
3.4069459438323975,
-0.008217999711632729,
... | [
-284304.96875
] | [
32.493988037109375,
12.747859954833984,
1.652416706085205,
12.651225090026855,
28.010454177856445,
-5.029306411743164,
-11.879075050354004,
-11.086820602416992,
-26.17551612854004,
10.006352424621582,
12.602174758911133,
-5.009423732757568,
-3.1615755558013916,
16.27896499633789,
18.3501... |
[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] | [
0.605741024017334,
-0.8812320232391357,
0.11728200316429138,
1.8292200565338135,
-0.10960599780082703,
-0.09067100286483765,
-2.1245880126953125,
-0.6231529712677002,
-0.34871599078178406,
-0.6825439929962158,
0.9074670076370239,
1.391463041305542,
0.48021200299263,
-1.8641279935836792,
... | [
-284241.40625
] | [
-96.4857177734375,
27.45685386657715,
83.78717041015625,
0.5266065001487732,
40.14228439331055,
-23.5950927734375,
-52.70168685913086,
14.285857200622559,
30.361438751220703,
15.644749641418457,
41.65108871459961,
-83.3235092163086,
8.44552993774414,
-60.467254638671875,
-44.253303527832... |
[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] | [
0.5299220085144043,
-0.5140969753265381,
0.8617929816246033,
1.6958400011062622,
-0.12158700078725815,
-0.07434099912643433,
-1.7007019519805908,
-0.8205860257148743,
-0.1448660045862198,
-1.7684320211410522,
1.3891210556030273,
-0.3065800070762634,
-1.4214680194854736,
1.6260900497436523,... | [
-284344.59375
] | [
5.435246467590332,
-43.20357894897461,
-4.0165276527404785,
-19.877124786376953,
34.04523468017578,
11.21751594543457,
-40.941410064697266,
14.750757217407227,
-13.372578620910645,
5.411773204803467,
13.248258590698242,
3.5076088905334473,
9.441821098327637,
-1.497738242149353,
-21.66601... |
[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] | [
-1.3005950450897217,
-0.27899500727653503,
-0.030114000663161278,
-0.7664589881896973,
1.2252930402755737,
-0.3282819986343384,
1.7465510368347168,
-0.4428440034389496,
0.659093976020813,
-2.8488609790802,
0.11893899738788605,
1.1659389734268188,
-1.3144030570983887,
1.8444550037384033,
... | [
-284292.78125
] | [
52.050907135009766,
-9.351323127746582,
-101.01585388183594,
-71.97180938720703,
6.014908790588379,
34.69276809692383,
46.518253326416016,
-70.19015502929688,
-42.752960205078125,
15.49447250366211,
-8.775494575500488,
-16.486440658569336,
37.64746856689453,
-2.3630306720733643,
-35.9429... |
[H+:4].[H+:6].[H+:7].[H:8][C:3](=[C-:2][N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O-:14])[H:9] | [
-0.3621779978275299,
-0.4363659918308258,
-0.1610870063304901,
1.8345760107040405,
0.31676000356674194,
0.05055899918079376,
2.5452840328216553,
-0.8434839844703674,
0.41845598816871643,
-2.6602959632873535,
-1.388543963432312,
-0.37382999062538147,
-1.174075961112976,
1.4155880212783813,
... | [
-284036.6875
] | [
-71.05352783203125,
-42.899715423583984,
-85.18306732177734,
158.59861755371094,
-21.957435607910156,
152.2029266357422,
-44.724056243896484,
-9.307272911071777,
-73.25236511230469,
-10.992894172668457,
81.0664291381836,
88.51944732666016,
-43.56967544555664,
-72.81841278076172,
-18.8235... |
[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] | [
1.2120859622955322,
0.2097810059785843,
-0.06782499700784683,
0.03543899953365326,
-0.4834339916706085,
0.6692360043525696,
-1.2304730415344238,
0.17187200486660004,
0.3005400002002716,
2.2611300945281982,
1.9998350143432617,
-0.43323999643325806,
0.20478199422359467,
2.0920729637145996,
... | [
-284290.96875
] | [
-15.887348175048828,
16.45477867126465,
41.144309997558594,
-50.61014175415039,
71.25010681152344,
36.608036041259766,
-72.93923950195312,
104.94583892822266,
-173.53138732910156,
-119.09854888916016,
-15.807648658752441,
12.741783142089844,
49.53913116455078,
-19.033422470092773,
13.417... |
[H+:4].[H+:5].[H:6]/[C-:1]=[C:2](/[N-:10][H:7])\[N:11]=[O+:14]/[H:9].[H:8][C:3](=[O:12])[O-:13] | [
-0.2566260099411011,
1.6332989931106567,
0.3864389955997467,
-0.7801480293273926,
0.36108899116516113,
-0.07006700336933136,
2.2735159397125244,
-0.31038400530815125,
0.061650000512599945,
1.1126680374145508,
1.8706179857254028,
0.11628100275993347,
-1.1061259508132935,
2.5331521034240723,... | [
-284171.03125
] | [
69.51509094238281,
114.63288116455078,
27.157060623168945,
-61.02793502807617,
-4.255025863647461,
29.546119689941406,
24.260908126831055,
79.6812973022461,
21.559669494628906,
-112.34720611572266,
-11.059043884277344,
8.074017524719238,
73.0602035522461,
-60.95793914794922,
40.347793579... |
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8] | [
2.8967509269714355,
0.13285599648952484,
0.13485300540924072,
0.625141978263855,
-0.11408799886703491,
0.05015699937939644,
-1.5329209566116333,
0.10032899677753448,
-0.28697898983955383,
2.8604910373687744,
-0.484622985124588,
1.0575859546661377,
3.7607059478759766,
-0.16066500544548035,
... | [
-284349.71875
] | [
6.893820285797119,
-17.2003231048584,
9.612788200378418,
34.90575408935547,
17.18297576904297,
-14.507010459899902,
-77.74214935302734,
-38.84391784667969,
50.8496208190918,
8.424187660217285,
17.220230102539062,
-8.173591613769531,
-4.165912628173828,
5.713202953338623,
3.83718514442443... |
[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] | [
1.9173029661178589,
-0.7345079779624939,
-0.2209489941596985,
-1.651900053024292,
-0.9530940055847168,
0.3294160068035126,
-2.132512092590332,
0.36735999584198,
-0.3770790100097656,
0.32068800926208496,
1.1503410339355469,
0.2628520131111145,
2.5296709537506104,
-1.5942959785461426,
-0.4... | [
-284218.5
] | [
-41.476043701171875,
54.857261657714844,
-9.912805557250977,
20.493257522583008,
19.536521911621094,
-54.353271484375,
29.976085662841797,
98.01145935058594,
45.364383697509766,
71.06195068359375,
7.1352972984313965,
-7.658519744873047,
10.197227478027344,
16.545711517333984,
10.84938240... |
[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] | [
0.7356290221214294,
1.5202529430389404,
0.17879800498485565,
-0.7061970233917236,
1.455685019493103,
-0.0029690000228583813,
-0.00913000013679266,
-0.6828359961509705,
0.07425999641418457,
2.416512966156006,
-1.2126580476760864,
-0.702564001083374,
1.3086309432983398,
2.2013449668884277,
... | [
-284261.21875
] | [
65.72086334228516,
-51.53838348388672,
-40.9295539855957,
-102.41449737548828,
69.1705093383789,
21.723548889160156,
17.277297973632812,
-91.83110809326172,
23.91392707824707,
2.265428066253662,
62.54576873779297,
53.712589263916016,
-8.571805000305176,
12.799178123474121,
-3.14860391616... |
[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] | [
-0.45612800121307373,
-0.5929570198059082,
0.11461099982261658,
0.7934039831161499,
-1.4127459526062012,
0.18801599740982056,
2.1436779499053955,
-0.5128750205039978,
-0.09903799742460251,
0.91764897108078,
1.9194140434265137,
-0.4206480085849762,
0.8337119817733765,
0.7003260254859924,
... | [
-284192.9375
] | [
6.738389015197754,
45.15565872192383,
15.947998046875,
37.76364517211914,
38.409610748291016,
90.29292297363281,
-13.093819618225098,
-25.42206382751465,
-17.313886642456055,
-99.97486114501953,
-24.450658798217773,
32.134586334228516,
38.48658752441406,
-24.39625358581543,
36.4908103942... |
[H+:6].[H:5]/[C:2](=[C:1](/[O-:13])\[O:12][H:4])/[N:10]([H:7])[N:11]([H:8])[C:3](=[O:14])[H:9] | [
-1.4455180168151855,
-0.3489699959754944,
-0.071322001516819,
-0.788349986076355,
1.0046709775924683,
0.0880270004272461,
2.1538760662078857,
-0.2945390045642853,
0.28882598876953125,
-3.612226963043213,
0.44648298621177673,
0.21262499690055847,
-0.8741199970245361,
1.2238099575042725,
1... | [
-284227.0625
] | [
42.506832122802734,
-76.25941467285156,
127.75511932373047,
-76.21520233154297,
103.6668930053711,
-36.31358337402344,
-34.956058502197266,
-0.3079577088356018,
84.30052947998047,
101.35713195800781,
-61.792503356933594,
-37.56581497192383,
20.079065322875977,
-9.083107948303223,
-38.915... |
[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] | [
-1.4725090265274048,
-0.3412509858608246,
-0.03745599836111069,
-0.016460999846458435,
-0.49417299032211304,
0.6824290156364441,
1.4461499452590942,
0.9901900291442871,
-0.14093700051307678,
-2.881171941757202,
0.8314610123634338,
-0.5324190258979797,
-1.759289026260376,
1.9503639936447144... | [
-284229.75
] | [
91.52281951904297,
29.781686782836914,
50.01569747924805,
-79.96318817138672,
-90.25401306152344,
65.488037109375,
40.54285430908203,
80.50495147705078,
-104.16935729980469,
7.637939929962158,
15.07219409942627,
20.287145614624023,
22.728342056274414,
-52.173065185546875,
2.4646971225738... |
[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] | [
3.3006999492645264,
-0.03375000134110451,
0.09006299823522568,
0.9254969954490662,
0.1293559968471527,
-0.05519700050354004,
-1.2917840480804443,
0.005514000076800585,
-0.13399599492549896,
3.4260060787200928,
0.43253201246261597,
-0.8875790238380432,
3.2771100997924805,
0.6397979855537415... | [
-284318.96875
] | [
-29.289878845214844,
-20.525142669677734,
-25.96173667907715,
19.817461013793945,
-27.554601669311523,
11.72414779663086,
-64.76390838623047,
-52.493106842041016,
11.078892707824707,
3.44852876663208,
8.5768404006958,
6.03157901763916,
18.871440887451172,
17.05217933654785,
14.2486829757... |
[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] | [
-0.6929240226745605,
0.718284010887146,
0.10678999871015549,
0.6736459732055664,
0.7512270212173462,
0.7983400225639343,
2.016195058822632,
-0.5357599854469299,
-0.48989400267601013,
-3.2350869178771973,
-0.6299629807472229,
0.3042050004005432,
-0.8046159744262695,
-1.2418290376663208,
0... | [
-284297.15625
] | [
30.56780242919922,
-23.2500057220459,
-47.29948043823242,
-33.126346588134766,
36.906036376953125,
70.4241714477539,
-49.84953689575195,
-28.261627197265625,
67.41101837158203,
24.395267486572266,
-9.76840591430664,
-13.098320960998535,
-15.725193977355957,
46.975624084472656,
-16.002540... |
[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] | [
1.4819600582122803,
-0.37208500504493713,
-0.11651699990034103,
-0.6640869975090027,
0.5813279747962952,
-0.014169000089168549,
-2.1661860942840576,
0.3769739866256714,
0.04584600031375885,
1.4519059658050537,
-0.4671120047569275,
1.9480849504470825,
2.9833719730377197,
0.01600199937820434... | [
-284345
] | [
-21.694499969482422,
9.16687297821045,
2.723450183868408,
29.098642349243164,
-8.097232818603516,
1.4026472568511963,
-16.934654235839844,
20.117586135864258,
-16.153369903564453,
23.846128463745117,
10.337233543395996,
-20.625286102294922,
15.641785621643066,
0.5819333791732788,
11.7002... |
[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] | [
1.2123850584030151,
0.6486579775810242,
0.5144820213317871,
-0.7095000147819519,
0.8105229735374451,
-0.5263450145721436,
-1.561951994895935,
-0.2849549949169159,
-0.11303900182247162,
2.9577550888061523,
-1.894713044166565,
-0.5641940236091614,
3.621609926223755,
-0.32853299379348755,
0... | [
-284226.96875
] | [
118.39579010009766,
-13.777305603027344,
-44.25376892089844,
-5.020407199859619,
56.37250518798828,
-131.33509826660156,
-176.23988342285156,
-13.746910095214844,
30.57243537902832,
-32.62747573852539,
95.01422119140625,
13.504179954528809,
-83.05876159667969,
-29.270042419433594,
-47.93... |
[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] | [
-2.440152883529663,
0.4405910074710846,
-0.07187099754810333,
-1.3029940128326416,
-0.22578999400138855,
0.20325900614261627,
1.2700940370559692,
0.19544699788093567,
-0.13234999775886536,
-2.8113510608673096,
0.4457559883594513,
-1.2083580493927002,
-3.0042879581451416,
0.4937439858913421... | [
-284284.28125
] | [
-30.175811767578125,
142.6292266845703,
-109.51893615722656,
74.89258575439453,
-49.13996124267578,
30.016475677490234,
-36.22596740722656,
62.39558792114258,
-11.604931831359863,
7.051052093505859,
-7.779335975646973,
69.00196838378906,
-36.433414459228516,
3.278654098510742,
10.9006185... |
[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] | [
2.669173002243042,
0.0368649996817112,
0.24601100385189056,
0.6155279874801636,
-0.2823440134525299,
-0.1152300015091896,
-1.7688239812850952,
-0.9060649871826172,
-0.08613400161266327,
2.4988279342651367,
0.8419870138168335,
-0.7510499954223633,
3.6665689945220947,
-0.39898499846458435,
... | [
-284210.21875
] | [
19.727336883544922,
41.91397476196289,
-4.733577251434326,
-100.2571029663086,
19.595958709716797,
-32.793724060058594,
34.25904083251953,
-101.06754302978516,
1.153810977935791,
24.429201126098633,
-48.427528381347656,
70.59107208251953,
-14.932878494262695,
1.3551337718963623,
6.432597... |
[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] | [
3.0268030166625977,
-0.9301279783248901,
0.06003500148653984,
0.22299300134181976,
1.1223050355911255,
-0.5392789840698242,
-2.1017799377441406,
-0.21575799584388733,
-0.22960500419139862,
3.4713709354400635,
-1.981003999710083,
0.5428289771080017,
3.6331961154937744,
-0.03133099898695946,... | [
-284191.59375
] | [
-39.488101959228516,
-9.149474143981934,
-5.779793739318848,
-18.70586395263672,
51.86037063598633,
-6.8932905197143555,
-84.2618637084961,
-70.96649169921875,
51.84635543823242,
-27.752418518066406,
72.55186462402344,
-37.10075378417969,
-22.510568618774414,
-50.990760803222656,
34.1226... |
[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] | [
1.8214850425720215,
-1.09751296043396,
0.28197500109672546,
-1.1895140409469604,
-0.47672098875045776,
-0.8725900053977966,
0.9864299893379211,
1.325289011001587,
0.2982879877090454,
2.012226104736328,
-1.6061559915542603,
-0.6672700047492981,
1.266160011291504,
-1.786497950553894,
0.907... | [
-284199
] | [
82.95379638671875,
37.36907196044922,
-26.006515502929688,
-87.38581085205078,
56.08100128173828,
-72.08324432373047,
-230.18798828125,
-36.62025833129883,
-167.15292358398438,
1.0807987451553345,
-5.72509765625,
6.1121673583984375,
7.337063789367676,
5.77789306640625,
14.834842681884766... |
[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] | [
1.3910880088806152,
1.0379329919815063,
0.9523770213127136,
-0.5291380286216736,
0.8535860180854797,
-0.7472389936447144,
-1.4226280450820923,
-0.1306619942188263,
0.10217799991369247,
0.7951779961585999,
1.8569190502166748,
1.0974990129470825,
2.704958915710449,
1.2346789836883545,
0.88... | [
-284240.3125
] | [
76.41766357421875,
-89.14480590820312,
36.32711410522461,
49.35858917236328,
-107.72731018066406,
95.60394287109375,
18.945106506347656,
-29.05851173400879,
53.55818557739258,
-15.720734596252441,
60.45122528076172,
35.723876953125,
-99.91551208496094,
-9.544257164001465,
3.6445095539093... |
[H:9][C:3](=[O:14])[O:13][N:11]=[C:2]([C:1]([H:4])([H:5])[H:6])[N:10]([H:7])[O:12][H:8] | [
-1.4858109951019287,
1.8602689504623413,
-0.04903800040483475,
-0.8294559717178345,
0.5493370294570923,
-0.06548900157213211,
2.306162118911743,
-0.6027830243110657,
0.04708800092339516,
-2.2891221046447754,
1.712393045425415,
-0.880952000617981,
-0.8730509877204895,
2.7809081077575684,
... | [
-284199.34375
] | [
-35.34204864501953,
93.75542449951172,
-78.1841812133789,
-135.78578186035156,
25.13752555847168,
47.16632843017578,
22.622648239135742,
139.92401123046875,
-35.56698989868164,
14.728681564331055,
13.067144393920898,
38.836402893066406,
-26.085969924926758,
-61.28880310058594,
50.3918304... |
[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] | [
-1.2173229455947876,
-0.06421100348234177,
-0.20661099255084991,
1.2343080043792725,
-0.6515939831733704,
0.7366330027580261,
0.5400090217590332,
1.4201430082321167,
-0.45794498920440674,
-2.707024097442627,
0.43627798557281494,
1.2212480306625366,
-0.787198007106781,
-1.965366005897522,
... | [
-284224.84375
] | [
-35.648475646972656,
5.183906555175781,
108.2467041015625,
72.18307495117188,
40.29423904418945,
33.789737701416016,
71.41761016845703,
97.07913970947266,
92.58824920654297,
33.980960845947266,
-46.067317962646484,
-74.64435577392578,
-47.707305908203125,
-83.18257141113281,
26.689270019... |
[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] | [
1.5853370428085327,
1.6407560110092163,
0.03341599926352501,
0.08143699914216995,
-0.09592700004577637,
-0.2498210072517395,
-2.299752950668335,
-0.17238500714302063,
-0.13539400696754456,
1.873263955116272,
1.3571430444717407,
1.0523539781570435,
1.5472090244293213,
2.8120059967041016,
... | [
-284297.28125
] | [
17.56317138671875,
61.56015396118164,
-24.641769409179688,
-5.60911750793457,
10.002973556518555,
-13.852322578430176,
14.830660820007324,
1.7472195625305176,
-8.694170951843262,
-0.49598151445388794,
0.34987175464630127,
-7.195653438568115,
1.1433544158935547,
-50.82105255126953,
11.154... |
[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] | [
-1.7745510339736938,
0.21961399912834167,
0.36362800002098083,
-0.3300110101699829,
0.2796480059623718,
0.8555899858474731,
1.8678289651870728,
-0.26140299439430237,
-0.3472000062465668,
-1.7190769910812378,
-1.2914979457855225,
-0.7561460137367249,
-2.3926970958709717,
-0.5287520289421082... | [
-284173.1875
] | [
-130.71861267089844,
7.097574234008789,
52.434410095214844,
-62.618350982666016,
-22.48905372619629,
5.330756664276123,
54.35501480102539,
-165.53018188476562,
54.15779495239258,
-36.833614349365234,
103.1685791015625,
-60.18842697143555,
38.22999572753906,
31.770097732543945,
-46.052291... |
[H+:6].[H+:7].[H+:9].[H:4][C-:1]([H:5])[O:12][C:2](=[O:13])[N-:10]/[C:3](=[N:11]/[H:8])/[O-:14] | [
2.984131097793579,
-0.026436999440193176,
-0.47755900025367737,
0.8346760272979736,
-0.014543999917805195,
0.5236870050430298,
-1.7456409931182861,
0.10158099979162216,
-0.08995400369167328,
3.7577149868011475,
-0.8318870067596436,
-0.865772008895874,
3.4724409580230713,
0.5484279990196228... | [
-284248.9375
] | [
-11.05233097076416,
19.495479583740234,
-43.55133056640625,
5.609381675720215,
-3.9248886108398438,
-115.82222747802734,
3.798102855682373,
105.66068267822266,
-46.87737274169922,
-36.85969543457031,
49.20588684082031,
7.005704879760742,
-35.489376068115234,
-30.759368896484375,
-39.1562... |
[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] | [
-0.6479960083961487,
0.788686990737915,
0.08466999977827072,
1.8147480487823486,
0.30715999007225037,
-0.36340200901031494,
2.884243965148926,
-0.3819369971752167,
-0.20257699489593506,
-1.8452789783477783,
-1.7449270486831665,
0.06289999932050705,
-2.6522090435028076,
0.8315659761428833,
... | [
-284255.59375
] | [
18.039188385009766,
20.19419288635254,
-11.977608680725098,
-113.3792953491211,
21.596208572387695,
30.397140502929688,
71.29280090332031,
-31.314563751220703,
-11.471278190612793,
-12.770744323730469,
33.825660705566406,
-27.573457717895508,
-20.181865692138672,
-4.669562816619873,
-5.6... |
[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] | [
1.2674219608306885,
-0.12483199685811996,
0.058928001672029495,
-1.2856090068817139,
0.7667239904403687,
0.6209629774093628,
-0.9235339760780334,
-1.063241958618164,
-0.5687209963798523,
2.6446409225463867,
-1.0962450504302979,
0.6855959892272949,
1.237326979637146,
1.8702069520950317,
0... | [
-284244.40625
] | [
-33.53367233276367,
-9.151288986206055,
-58.33035659790039,
-14.435688018798828,
8.379509925842285,
98.14495849609375,
-86.23747253417969,
44.170806884765625,
-10.88264274597168,
18.634077072143555,
-36.645599365234375,
14.08762264251709,
-26.44880485534668,
-56.22480010986328,
-77.97969... |
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6] | [
0.844336986541748,
1.8135180473327637,
-0.22886300086975098,
-1.0801670551300049,
-0.2030239999294281,
0.7435669898986816,
1.870982050895691,
-0.46775001287460327,
-0.46621400117874146,
0.8123289942741394,
2.37835693359375,
0.6629689931869507,
-0.024588000029325485,
2.0092289447784424,
-... | [
-284269.3125
] | [
16.21892738342285,
21.599641799926758,
-66.86788177490234,
-36.983463287353516,
-2.8918795585632324,
6.102996349334717,
-35.55601119995117,
45.20927047729492,
3.47637677192688,
-4.026153087615967,
15.983197212219238,
21.472732543945312,
9.053977012634277,
-2.1314730644226074,
18.23299980... |
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7] | [
1.6263580322265625,
0.6059449911117554,
0.0785370022058487,
0.4663020074367523,
-1.2791969776153564,
0.5211049914360046,
-1.6444369554519653,
0.5258299708366394,
0.06999199837446213,
2.567884922027588,
1.092887043952942,
-0.15028299391269684,
1.4831680059432983,
0.7651770114898682,
1.231... | [
-284229.15625
] | [
-29.48711585998535,
37.21973419189453,
55.108543395996094,
1.42274808883667,
8.414589881896973,
-44.14442825317383,
-20.351768493652344,
5.662543296813965,
33.36466979980469,
-1.2519673109054565,
-6.507519245147705,
-21.373811721801758,
2.489988088607788,
4.7891764640808105,
-44.45417022... |
[H:8][C:3](=[O:13])[N:10]([H:7])[O:12]/[C:2](=[N:11]/[O:14][H:9])/[C:1]([H:4])([H:5])[H:6] | [
-1.4713070392608643,
1.3493859767913818,
0.5520250201225281,
-0.6105210185050964,
0.448047012090683,
-0.2549630105495453,
1.8464230298995972,
-0.628695011138916,
0.2599470019340515,
-1.0359879732131958,
2.276953935623169,
0.7811359763145447,
-1.6981430053710938,
0.7349870204925537,
1.383... | [
-284270.875
] | [
-10.881965637207031,
-26.104171752929688,
-37.94657897949219,
-24.13360595703125,
-15.7876558303833,
-4.05799674987793,
2.180309772491455,
52.52090072631836,
111.25502014160156,
15.240326881408691,
23.31938934326172,
8.818967819213867,
-10.741191864013672,
-2.0811076164245605,
29.9176864... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.