smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.2809799909591675,
1.5410690307617188,
1.781419038772583,
-1.597978949546814,
0.2511900067329407,
1.880599021911621,
-0.4606499969959259,
0.733489990234375,
1.2676899433135986,
0,
0,
0,
-2.106929063796997,
-0.4517599940299988,
1.391890048980713,
0.9626700282096863,
0.385269999504089... | [
-191719.515625
] | [
-40.71421813964844,
-12.819339752197266,
-0.6290721297264099,
-0.6856832504272461,
1.5662099123001099,
-11.846674919128418,
33.69910430908203,
-14.242389678955078,
-6.730185508728027,
-9.79370403289795,
-5.159853458404541,
0.14162735641002655,
27.268192291259766,
26.507734298706055,
6.85... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.5105100274085999,
2.4689691066741943,
-0.9255899786949158,
0.843779981136322,
0.22092999517917633,
-1.1334199905395508,
1.0801500082015991,
1.5360699892044067,
-1.464689016342163,
0,
0,
0,
1.8258990049362183,
1.6461399793624878,
-2.276729106903076,
-0.19930000603199005,
-1.07479000... | [
-191708.59375
] | [
25.845972061157227,
-31.289255142211914,
-20.894378662109375,
30.843795776367188,
19.317914962768555,
-8.292572021484375,
-35.36094665527344,
5.2425336837768555,
32.503353118896484,
-32.14674377441406,
10.816452026367188,
0.6945673823356628,
-8.193281173706055,
-8.2677640914917,
7.633780... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.2463800013065338,
1.9708789587020874,
-2.9764790534973145,
0.6189299821853638,
0.7482799887657166,
-1.0231800079345703,
-0.0974700003862381,
1.0979599952697754,
-2.1624889373779297,
0,
0,
0,
-1.0420399904251099,
0.5264700055122375,
-2.2565689086914062,
-0.8007500171661377,
0.598089... | [
-191700.53125
] | [
-18.38489532470703,
-72.4420166015625,
69.4982681274414,
1.3323992490768433,
25.43559455871582,
-47.379371643066406,
24.367177963256836,
46.60213088989258,
-20.839134216308594,
-17.11849594116211,
-6.811334609985352,
12.902488708496094,
5.324512958526611,
2.059030055999756,
-0.0983413234... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.3365089893341064,
1.9351890087127686,
0.36386001110076904,
2.080688953399658,
0.5280299782752991,
-1.265120029449463,
1.2101889848709106,
0.9424899816513062,
-0.2976199984550476,
0,
0,
0,
1.7471189498901367,
-0.2945599853992462,
-1.7168890237808228,
-0.6148599982261658,
0.502269983... | [
-191721.390625
] | [
19.539691925048828,
-5.27839994430542,
-19.74350357055664,
-14.548303604125977,
-10.352558135986328,
-2.8864307403564453,
-35.536033630371094,
-24.020503997802734,
15.386497497558594,
7.808414459228516,
7.412135601043701,
-2.4724605083465576,
8.16807746887207,
28.307886123657227,
19.0002... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6765199899673462,
-1.1273499727249146,
2.024308919906616,
-0.41234999895095825,
0.8341000080108643,
2.177748918533325,
0.1734199970960617,
-0.1687300056219101,
1.5068000555038452,
0,
0,
0,
-0.16899000108242035,
0.709850013256073,
3.1355390548706055,
-0.9691600203514099,
-0.42026999... | [
-191727.984375
] | [
5.440258979797363,
5.232845783233643,
8.554790496826172,
13.469099998474121,
4.766266345977783,
35.50906753540039,
-11.261946678161621,
-13.54747486114502,
-34.307003021240234,
7.954691410064697,
4.167407989501953,
-1.5459015369415283,
-11.099321365356445,
1.3513225317001343,
-25.4131164... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191707.5
] | [
-28.502140045166016,
-56.503746032714844,
11.174534797668457,
-30.70794105529785,
16.434486389160156,
-61.32242202758789,
49.51711654663086,
30.489168167114258,
9.469249725341797,
19.709407806396484,
14.031453132629395,
36.38100814819336,
-5.34945821762085,
-7.165451526641846,
18.5671691... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
2.03511905670166,
1.4056199789047241,
2.0237889289855957,
3.380669116973877,
2.156419038772583,
0.377020001411438,
2.990349054336548,
2.0631589889526367,
1.6754989624023438,
3.8879380226135254,
2.8661890029907227,
2.568748950958252,
2.7332589626312256,
1.597519040107727,
-0.1333799958229... | [
-191732.109375
] | [
11.234182357788086,
7.393080711364746,
-6.361805438995361,
-24.812334060668945,
-18.536781311035156,
-0.5695688128471375,
-3.51715350151062,
-3.5525503158569336,
-6.1458210945129395,
3.856860399246216,
5.25461483001709,
15.72250747680664,
18.04498291015625,
14.72259521484375,
8.587440490... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-1.7993990182876587,
1.983528971672058,
-2.338538885116577,
-1.038159966468811,
0.7605900168418884,
-0.5287299752235413,
-0.8781800270080566,
1.3363189697265625,
-1.7806589603424072,
0,
0,
0,
0.12488999962806702,
1.074910044670105,
-2.172039031982422,
-0.35596999526023865,
-0.2336000... | [
-191699.25
] | [
92.63726043701172,
-59.87336730957031,
52.4609375,
-27.22385025024414,
33.15803527832031,
-52.562252044677734,
-77.99463653564453,
23.50140380859375,
-6.892704486846924,
23.97475242614746,
-10.646500587463379,
26.194791793823242,
-7.680393218994141,
10.694270133972168,
-7.709964275360107... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.8653600215911865,
-1.7184890508651733,
-2.0123391151428223,
-1.3214800357818604,
-0.010599999688565731,
-0.5194100141525269,
-1.6191589832305908,
-0.9952999949455261,
-1.3994189500808716,
0,
0,
0,
-2.7249488830566406,
-1.0459799766540527,
-1.4477189779281616,
0.09211999922990799,
... | [
-191709
] | [
-13.943246841430664,
25.06514549255371,
25.03298568725586,
-4.6836042404174805,
-16.384571075439453,
-0.9434071779251099,
0.4186493754386902,
-8.903310775756836,
-7.075931549072266,
28.804357528686523,
3.636066436767578,
-2.7141213417053223,
8.049285888671875,
0.229673370718956,
-6.39795... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191705.78125
] | [
-28.279468536376953,
-61.74886703491211,
11.78999137878418,
-30.629976272583008,
12.867166519165039,
-57.616329193115234,
50.797088623046875,
37.63492965698242,
6.776734828948975,
19.08963966369629,
13.970017433166504,
35.199119567871094,
-5.323235988616943,
-6.970219135284424,
17.740964... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
3.4609479904174805,
0.14406000077724457,
-0.6568400263786316,
1.1557799577713013,
0.4406900107860565,
-0.7021600008010864,
2.2963991165161133,
-0.2768400013446808,
-0.45072999596595764,
0,
0,
0,
2.1409690380096436,
-1.1369889974594116,
0.2301899939775467,
0.2678599953651428,
-0.21818... | [
-191697.4375
] | [
-106.11622619628906,
-35.53656005859375,
-2.3074867725372314,
30.819067001342773,
-2.6629068851470947,
-7.8703179359436035,
75.73698425292969,
57.031070709228516,
23.88684844970703,
-7.904164791107178,
-24.08818817138672,
9.243380546569824,
-3.8310675621032715,
-3.1176505088806152,
-14.7... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.310960054397583,
0.9506800174713135,
1.7531189918518066,
-0.8736400008201599,
0.4996800124645233,
2.2723090648651123,
0.20568999648094177,
0.5221199989318848,
1.461298942565918,
0,
0,
0,
-1.6672790050506592,
0.0026000000070780516,
1.9331090450286865,
-0.8912000060081482,
0.52786999... | [
-191720.203125
] | [
-49.5123176574707,
-10.471973419189453,
19.213481903076172,
-5.443245887756348,
-8.995980262756348,
1.722277045249939,
44.1331672668457,
-3.0405969619750977,
-54.45703887939453,
-22.3232421875,
1.3860054016113281,
17.436565399169922,
33.62852478027344,
16.938039779663086,
0.7237195968627... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.7726390361785889,
-1.7623790502548218,
0.14494000375270844,
0.11110000312328339,
-1.7641589641571045,
1.4713189601898193,
-0.7099999785423279,
-1.301738977432251,
0.46810999512672424,
0,
0,
0,
0.860010027885437,
-1.1240299940109253,
1.617548942565918,
-0.07355000078678131,
0.78384... | [
-191716.3125
] | [
37.42365646362305,
5.3591227531433105,
10.934381484985352,
-2.3947513103485107,
-11.282564163208008,
8.622907638549805,
31.008716583251953,
37.83237075805664,
16.66718864440918,
-33.05522918701172,
3.2585580348968506,
-34.41340637207031,
-28.524492263793945,
-24.725589752197266,
-8.78977... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.29721999168396,
-2.037769079208374,
0.1544100046157837,
0.9753900170326233,
-0.862280011177063,
2.0151889324188232,
0.8504300117492676,
-1.065690040588379,
0.7074999809265137,
0,
0,
0,
0.6530200242996216,
-0.010440000332891941,
2.4182488918304443,
0.6540799736976624,
0.645150005817... | [
-191719.453125
] | [
-0.8097971677780151,
14.792206764221191,
16.215843200683594,
12.000404357910156,
10.027128219604492,
44.27952194213867,
-28.270095825195312,
7.301794052124023,
-35.91672134399414,
1.9982696771621704,
5.813741207122803,
3.9376680850982666,
6.706007480621338,
-28.907373428344727,
-29.63723... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.8478189706802368,
-1.1681499481201172,
-1.0642399787902832,
-1.1009900569915771,
-1.8756990432739258,
0.9830300211906433,
-1.0922399759292603,
-0.9973400235176086,
-0.08310999721288681,
0,
0,
0,
-0.4473400115966797,
-1.381500005722046,
1.5491889715194702,
-0.44481000304222107,
1.0... | [
-191714.65625
] | [
54.744144439697266,
19.67000389099121,
77.6232681274414,
20.781946182250977,
49.551979064941406,
-2.3321151733398438,
-58.639991760253906,
-58.24601364135742,
-59.268314361572266,
10.865957260131836,
28.356502532958984,
-16.40265655517578,
-23.04029655456543,
-35.532867431640625,
0.30165... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.35938000679016113,
1.9209189414978027,
1.831908941268921,
-0.25968000292778015,
-0.2558499872684479,
1.419600009918213,
-0.3880400061607361,
0.7327399849891663,
2.2020490169525146,
0,
0,
0,
-0.5741900205612183,
0.3714100122451782,
3.2327990531921387,
-0.7793800234794617,
0.6283400... | [
-191706.90625
] | [
0.3018709123134613,
-59.44014358520508,
29.36703872680664,
14.849188804626465,
-56.08192443847656,
-58.35411834716797,
-11.200577735900879,
108.56401824951172,
10.12940788269043,
-2.9724063873291016,
-6.202890872955322,
-9.075114250183105,
2.833409070968628,
9.802606582641602,
-5.6452670... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.5105100274085999,
2.4689691066741943,
-0.9255899786949158,
0.843779981136322,
0.22092999517917633,
-1.1334199905395508,
1.0801500082015991,
1.5360699892044067,
-1.464689016342163,
0,
0,
0,
1.8258990049362183,
1.6461399793624878,
-2.276729106903076,
-0.19930000603199005,
-1.07479000... | [
-191702.9375
] | [
26.672182083129883,
-31.934324264526367,
-21.874420166015625,
52.66047286987305,
30.09787940979004,
12.322196006774902,
-36.20589828491211,
5.512099266052246,
35.92381286621094,
-33.08237838745117,
10.949853897094727,
3.046354055404663,
-7.996461868286133,
-7.791036128997803,
7.047360420... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6765199899673462,
-1.1273499727249146,
2.024308919906616,
-0.41234999895095825,
0.8341000080108643,
2.177748918533325,
0.1734199970960617,
-0.1687300056219101,
1.5068000555038452,
0,
0,
0,
-0.16899000108242035,
0.709850013256073,
3.1355390548706055,
-0.9691600203514099,
-0.42026999... | [
-191727.484375
] | [
5.762833118438721,
5.707098007202148,
7.413143634796143,
13.971019744873047,
3.8793258666992188,
34.600013732910156,
-12.328200340270996,
-13.345947265625,
-31.46425437927246,
7.288150787353516,
6.514575958251953,
-3.1729583740234375,
-11.144686698913574,
1.3793245553970337,
-25.50005531... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-0.9684000015258789,
2.0068891048431396,
1.0607800483703613,
1.1436400413513184,
1.2900789976119995,
1.6673190593719482,
-0.09247999638319016,
1.1547189950942993,
0.9844099879264832,
0,
0,
0,
1.8336089849472046,
0.6751099824905396,
1.2961390018463135,
0.8662499785423279,
0.2324199974... | [
-191716.234375
] | [
49.256439208984375,
-55.39765930175781,
6.086212158203125,
-18.9781436920166,
-6.236141681671143,
-14.831284523010254,
21.662931442260742,
30.832509994506836,
2.7914037704467773,
-25.186574935913086,
8.179730415344238,
-18.001625061035156,
-30.515798568725586,
17.20330810546875,
12.24442... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191703.375
] | [
-61.89451217651367,
56.942935943603516,
-6.851438045501709,
-7.80463171005249,
5.570952892303467,
-7.717557907104492,
54.71650695800781,
-58.47416687011719,
0.2017567753791809,
0.825273334980011,
16.608274459838867,
18.949037551879883,
5.928030967712402,
-2.9800891876220703,
3.9273905754... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.5105100274085999,
2.4689691066741943,
-0.9255899786949158,
0.843779981136322,
0.22092999517917633,
-1.1334199905395508,
1.0801500082015991,
1.5360699892044067,
-1.464689016342163,
0,
0,
0,
1.8258990049362183,
1.6461399793624878,
-2.276729106903076,
-0.19930000603199005,
-1.07479000... | [
-191709.359375
] | [
26.396081924438477,
-31.605262756347656,
-21.222671508789062,
33.32090759277344,
20.057111740112305,
-7.276594161987305,
-36.3420524597168,
5.494616985321045,
33.134761810302734,
-33.11514663696289,
10.662731170654297,
1.1104289293289185,
-8.060856819152832,
-8.086421966552734,
7.4689245... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.189170002937317,
2.1791889667510986,
-0.18294000625610352,
0.8822900056838989,
2.161998987197876,
0.7279899716377258,
-0.1606999933719635,
1.5051699876785278,
0.17293000221252441,
0,
0,
0,
1.616758942604065,
1.5923689603805542,
1.085898995399475,
1.0160800218582153,
-0.27364999055... | [
-191715.984375
] | [
104.1442642211914,
-71.36798858642578,
35.64262771606445,
12.232765197753906,
-11.462249755859375,
10.931371688842773,
-80.55904388427734,
55.252845764160156,
-33.01023864746094,
-6.588919639587402,
0.7248900532722473,
-3.1208295822143555,
-29.787818908691406,
10.889409065246582,
-17.342... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-1.0090500116348267,
-1.8407069444656372,
6.531009197235107,
-0.8747900128364563,
0.5061690211296082,
6.265607833862305,
0.3067860007286072,
3.0075790882110596,
1.9180320501327515,
-2.10276198387146,
3.2722508907318115,
-0.770097017288208,
-0.8486019968986511,
3.9391980171203613,
-2.7238... | [
-1066235.375
] | [
2.3001749515533447,
6.324037075042725,
-55.15377426147461,
20.65814208984375,
31.953887939453125,
-14.627823829650879,
0.416095107793808,
3.012624502182007,
2.7583181858062744,
30.499597549438477,
-78.87094116210938,
88.52800750732422,
-49.23850631713867,
8.185137748718262,
71.5899124145... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.8168790340423584,
-1.0891200304031372,
-1.9004089832305908,
1.3192689418792725,
-0.058090001344680786,
-0.49709999561309814,
1.6623589992523193,
-0.835919976234436,
-1.5377990007400513,
0,
0,
0,
0.738290011882782,
-1.2408599853515625,
-1.9958289861679077,
-0.5417100191116333,
0.553... | [
-191700.546875
] | [
-79.43108367919922,
26.38507843017578,
29.19156837463379,
49.0749626159668,
-4.992640972137451,
16.693466186523438,
38.15304946899414,
-22.064311981201172,
-13.318441390991211,
-30.711206436157227,
12.356003761291504,
-23.377134323120117,
9.372376441955566,
-4.0759596824646,
-7.705072402... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.8478189706802368,
-1.1681499481201172,
-1.0642399787902832,
-1.1009900569915771,
-1.8756990432739258,
0.9830300211906433,
-1.0922399759292603,
-0.9973400235176086,
-0.08310999721288681,
0,
0,
0,
-0.4473400115966797,
-1.381500005722046,
1.5491889715194702,
-0.44481000304222107,
1.0... | [
-191714.078125
] | [
56.9522819519043,
18.336742401123047,
78.72832489013672,
21.13595962524414,
48.75419998168945,
-0.8877957463264465,
-60.9293327331543,
-57.257408142089844,
-62.477325439453125,
11.039473533630371,
28.780118942260742,
-16.422483444213867,
-23.239212036132812,
-35.39815139770508,
0.2227671... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191717.921875
] | [
-55.765316009521484,
42.89259719848633,
-14.84579086303711,
-24.350292205810547,
9.349944114685059,
-3.0543689727783203,
53.22084045410156,
-30.36175537109375,
6.150952339172363,
14.05843448638916,
12.644580841064453,
-4.576666831970215,
18.425573348999023,
-24.956438064575195,
17.917736... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.34099000692367554,
1.6992889642715454,
-2.2376089096069336,
-0.5087100267410278,
1.3183200359344482,
0.08759000152349472,
-0.4062899947166443,
2.033149003982544,
-1.0501199960708618,
0,
0,
0,
-0.47332000732421875,
3.0944089889526367,
-0.7388299703598022,
0.7895399928092957,
-0.075... | [
-191704.390625
] | [
4.47793436050415,
0.24512343108654022,
79.42216491699219,
10.592116355895996,
0.15343457460403442,
-29.527400970458984,
-17.490489959716797,
22.258806228637695,
-48.29563522338867,
13.835176467895508,
-33.04671096801758,
5.661689281463623,
0.0652308315038681,
-5.68861722946167,
-7.153739... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
0.7369030117988586,
-0.8170700073242188,
4.824631214141846,
1.0263680219650269,
-3.2366530895233154,
5.225880146026611,
1.9910210371017456,
1.8177560567855835,
0.7364550232887268,
1.3482789993286133,
0.3084760010242462,
-2.873095989227295,
0.5080980062484741,
2.0669140815734863,
-4.24169... | [
-1066284
] | [
59.72416305541992,
-56.562103271484375,
-35.180606842041016,
33.21249008178711,
25.61335563659668,
-34.08360290527344,
-16.174598693847656,
-35.416019439697266,
-8.65798568725586,
2.4648571014404297,
-4.811002731323242,
19.43507957458496,
46.369876861572266,
-56.32687759399414,
-27.27203... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191666.59375
] | [
-60.07097244262695,
51.6496696472168,
-6.205702781677246,
-1.0581200122833252,
-13.736371040344238,
-12.604923248291016,
57.93502426147461,
-48.38423156738281,
-0.7173066735267639,
32.191165924072266,
-14.505475044250488,
19.07207489013672,
5.5233941078186035,
-3.2974636554718018,
3.9792... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.310960054397583,
0.9506800174713135,
1.7531189918518066,
-0.8736400008201599,
0.4996800124645233,
2.2723090648651123,
0.20568999648094177,
0.5221199989318848,
1.461298942565918,
0,
0,
0,
-1.6672790050506592,
0.0026000000070780516,
1.9331090450286865,
-0.8912000060081482,
0.52786999... | [
-191706.53125
] | [
-90.92015075683594,
1.0195368528366089,
-11.392133712768555,
-0.7998173236846924,
-8.81158447265625,
0.40909045934677124,
29.271461486816406,
-6.095007419586182,
-60.15404510498047,
-21.876129150390625,
1.7360906600952148,
17.898849487304688,
33.481040954589844,
16.498300552368164,
0.742... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191705.296875
] | [
-28.233688354492188,
-61.26078796386719,
11.628554344177246,
-30.442049026489258,
13.473243713378906,
-57.87797927856445,
50.7906379699707,
36.62512969970703,
7.415362358093262,
19.115388870239258,
13.685173988342285,
34.75791931152344,
-5.379581451416016,
-7.071805000305176,
18.54434967... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
0.8645930290222168,
2.8279130458831787,
5.306373119354248,
-0.4862020015716553,
3.066520929336548,
3.3416171073913574,
0.8088150024414062,
-2.013674020767212,
2.6216399669647217,
2.669857978820801,
-2.827791929244995,
0.4288730025291443,
2.4054629802703857,
-4.168745040893555,
-1.3818670... | [
-1066236.375
] | [
11.603570938110352,
31.18927574157715,
14.051480293273926,
-25.55106544494629,
15.098236083984375,
-19.273561477661133,
15.775223731994629,
60.06380081176758,
-31.327775955200195,
-31.942689895629883,
98.37317657470703,
75.96680450439453,
-25.811370849609375,
-27.623430252075195,
-57.932... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
2.5371530055999756,
-3.5564939975738525,
-1.8091089725494385,
4.825192928314209,
-3.017868995666504,
-2.4752049446105957,
0.19418300688266754,
2.4340078830718994,
-2.8575971126556396,
-2.641083002090454,
1.4101959466934204,
-1.8755409717559814,
-4.044482231140137,
2.7537119388580322,
-0.... | [
-1066293.5
] | [
33.73268127441406,
39.58193588256836,
28.496723175048828,
-12.743160247802734,
22.501813888549805,
32.04412841796875,
6.796777725219727,
-21.266176223754883,
17.32413101196289,
31.11343765258789,
-10.889145851135254,
-12.325682640075684,
-12.55252742767334,
-7.132308006286621,
-50.106880... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-1.2609440088272095,
-1.0628780126571655,
6.644103050231934,
-0.33093899488449097,
0.9677280187606812,
5.769646167755127,
0.7947660088539124,
2.3371620178222656,
1.1254630088806152,
-2.413525104522705,
2.2402238845825195,
-1.1475809812545776,
-1.6388020515441895,
3.192091941833496,
-3.18... | [
-1066291.75
] | [
35.15230941772461,
-11.914100646972656,
-38.37364959716797,
25.42363739013672,
-26.309892654418945,
-25.718687057495117,
-16.65230941772461,
-8.10692024230957,
-3.7731261253356934,
-2.1976845264434814,
-4.283376693725586,
6.73029088973999,
-60.68648147583008,
13.614392280578613,
26.11313... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-4.697356224060059,
-2.822751998901367,
0.1875939965248108,
-4.470431804656982,
-0.3611460030078888,
0.1456020027399063,
-0.6682429909706116,
2.4856209754943848,
-1.6671960353851318,
2.5115320682525635,
0.7190619707107544,
-2.7072041034698486,
4.19658899307251,
2.1837239265441895,
-1.867... | [
-1066247.5
] | [
43.90907287597656,
29.21139907836914,
6.029692649841309,
50.230186462402344,
-39.36722946166992,
-0.8304743766784668,
-6.591683864593506,
-69.03816986083984,
-2.6379952430725098,
1.0821826457977295,
22.822208404541016,
24.68071937561035,
-9.975954055786133,
-21.789487838745117,
-57.06612... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.1624289751052856,
1.2630399465560913,
1.770779013633728,
-0.10683000087738037,
-0.5781099796295166,
2.3649189472198486,
0.39910998940467834,
0.3263700008392334,
1.4637190103530884,
0,
0,
0,
-0.7882999777793884,
-1.1651389598846436,
1.937129020690918,
0.46740999817848206,
-0.9345899... | [
-191719.109375
] | [
-62.52097702026367,
-76.45531463623047,
-11.344084739685059,
-8.335718154907227,
7.270048141479492,
-13.2154541015625,
39.80646896362305,
34.28529739379883,
-9.217817306518555,
2.966737985610962,
15.6215181350708,
6.360885143280029,
25.935821533203125,
21.171733856201172,
10.564549446105... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
2.160378932952881,
0.6427000164985657,
-0.9348000288009644,
1.8605890274047852,
-1.5228790044784546,
-0.1683100014925003,
1.4281200170516968,
-0.2325199991464615,
-0.4121299982070923,
0,
0,
0,
1.1329200267791748,
-2.1462390422821045,
0.1035899966955185,
-0.36500000953674316,
0.926559... | [
-191721.703125
] | [
-48.5362434387207,
-77.96925354003906,
47.64280700683594,
-8.976310729980469,
12.32363224029541,
-5.868960380554199,
37.318302154541016,
33.87246322631836,
-23.19121551513672,
-12.094449996948242,
8.982001304626465,
-8.26500415802002,
20.113264083862305,
30.117847442626953,
-8.2226266860... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-3.663412094116211,
4.899526119232178,
0.14506100118160248,
-4.8574299812316895,
3.0649619102478027,
1.1745949983596802,
0.3738830089569092,
-0.444364994764328,
-0.22696100175380707,
3.2908570766448975,
1.4408320188522339,
-1.2679849863052368,
4.935166835784912,
-0.41526100039482117,
-0.... | [
-1066209.625
] | [
-11.15682601928711,
4.544904708862305,
-27.4289608001709,
-3.5604288578033447,
-24.080781936645508,
-36.55567932128906,
0.5948292016983032,
50.942222595214844,
19.453311920166016,
-4.368705749511719,
-11.311969757080078,
13.533385276794434,
-68.25216674804688,
85.07766723632812,
-49.2428... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.029270052909851,
-2.1850690841674805,
0.32774999737739563,
1.3527599573135376,
-0.5277699828147888,
1.9467689990997314,
0.9226099848747253,
-1.040850043296814,
0.7445799708366394,
0,
0,
0,
1.0196800231933594,
0.3647199869155884,
2.2375190258026123,
-0.09319999814033508,
-0.36654999... | [
-191716.875
] | [
20.863248825073242,
60.178741455078125,
39.545745849609375,
9.225727081298828,
-21.005138397216797,
-0.7913090586662292,
-58.366573333740234,
26.068708419799805,
-12.292532920837402,
16.72282600402832,
-17.835603713989258,
-11.310818672180176,
5.323647499084473,
-31.254629135131836,
-28.... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
0.44822901487350464,
2.602013111114502,
5.983672142028809,
-0.6664170026779175,
1.5099740028381348,
4.134909152984619,
2.7623040676116943,
-2.679610013961792,
2.1626529693603516,
3.7379629611968994,
-2.206360101699829,
-0.6403409838676453,
2.8227319717407227,
-3.051111936569214,
-2.65900... | [
-1066286.5
] | [
23.093183517456055,
12.876517295837402,
-34.91765213012695,
48.85810470581055,
30.31005859375,
-11.956554412841797,
-6.074151039123535,
24.280170440673828,
-2.3657188415527344,
-29.30434226989746,
24.985809326171875,
16.791242599487305,
49.578330993652344,
-10.809674263000488,
17.0793418... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191699.03125
] | [
-61.0808219909668,
54.91701889038086,
-6.6223015785217285,
-6.31536865234375,
-0.6118018627166748,
-9.44163990020752,
55.73524475097656,
-54.46053695678711,
-0.14315587282180786,
7.758122444152832,
11.352269172668457,
20.857412338256836,
5.787316799163818,
-3.035529851913452,
3.965607404... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
5.060349941253662,
1.7328200340270996,
2.858534097671509,
2.7766380310058594,
2.697345018386841,
2.5247910022735596,
1.2327580451965332,
-1.9527209997177124,
-1.2944990396499634,
-1.3253459930419922,
0.37648099660873413,
-2.8416829109191895,
-3.407907009124756,
-0.7547699809074402,
-2.66... | [
-1066293.875
] | [
-16.643573760986328,
31.229679107666016,
-34.06121826171875,
63.52751159667969,
2.0803284645080566,
-38.021575927734375,
2.869662046432495,
35.96985626220703,
5.982496738433838,
19.90694236755371,
-11.383841514587402,
18.429906845092773,
9.988489151000977,
15.440691947937012,
-50.7304954... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
3.4609479904174805,
0.14406000077724457,
-0.6568400263786316,
1.1557799577713013,
0.4406900107860565,
-0.7021600008010864,
2.2963991165161133,
-0.2768400013446808,
-0.45072999596595764,
0,
0,
0,
2.1409690380096436,
-1.1369889974594116,
0.2301899939775467,
0.2678599953651428,
-0.21818... | [
-191698.4375
] | [
-104.90986633300781,
-35.30876922607422,
-2.5664095878601074,
32.817054748535156,
-3.1608142852783203,
-8.205098152160645,
73.53099822998047,
57.617496490478516,
23.924983978271484,
-8.772602081298828,
-24.67993927001953,
10.23871898651123,
-3.8623459339141846,
-3.0341672897338867,
-14.7... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-0.9684000015258789,
2.0068891048431396,
1.0607800483703613,
1.1436400413513184,
1.2900789976119995,
1.6673190593719482,
-0.09247999638319016,
1.1547189950942993,
0.9844099879264832,
0,
0,
0,
1.8336089849472046,
0.6751099824905396,
1.2961390018463135,
0.8662499785423279,
0.2324199974... | [
-191715.1875
] | [
50.94205093383789,
-56.14812088012695,
5.54176139831543,
-17.39101791381836,
-6.0565595626831055,
-14.787735939025879,
18.929752349853516,
31.99960708618164,
2.8235158920288086,
-25.260845184326172,
8.07426643371582,
-17.9235897064209,
-30.87928581237793,
16.772741317749023,
12.645411491... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
4.1525959968566895,
2.4402310848236084,
-4.4064459800720215,
5.282648086547852,
1.6193300485610962,
-2.5119030475616455,
-1.203207015991211,
0.757748007774353,
-0.5708780288696289,
0.9677219986915588,
-1.7088810205459595,
1.4851230382919312,
-0.655318021774292,
-2.3789238929748535,
2.959... | [
-1066237.875
] | [
-26.877668380737305,
-15.533727645874023,
5.256185054779053,
20.193405151367188,
-10.984752655029297,
52.35184097290039,
38.39179611206055,
3.8067500591278076,
11.912099838256836,
8.31092357635498,
29.578697204589844,
-33.32643127441406,
-2.7076990604400635,
-15.188612937927246,
20.53934... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.010529041290283,
2.2815489768981934,
2.5923590660095215,
0.4978500008583069,
3.5023789405822754,
1.417868971824646,
1.4430689811706543,
3.3204190731048584,
2.354969024658203,
0.17928999662399292,
2.323949098587036,
0.6683599948883057,
1.6213090419769287,
4.28004789352417,
2.87936902046... | [
-191715.5
] | [
-8.375550270080566,
12.900659561157227,
-4.352376937866211,
10.02006721496582,
-6.960545539855957,
8.17288589477539,
0.010658159852027893,
-1.997367262840271,
-0.6891731023788452,
-9.835583686828613,
-14.529102325439453,
-15.510200500488281,
-0.3655020594596863,
-8.981722831726074,
-3.52... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.3365089893341064,
1.9351890087127686,
0.36386001110076904,
2.080688953399658,
0.5280299782752991,
-1.265120029449463,
1.2101889848709106,
0.9424899816513062,
-0.2976199984550476,
0,
0,
0,
1.7471189498901367,
-0.2945599853992462,
-1.7168890237808228,
-0.6148599982261658,
0.502269983... | [
-191724
] | [
18.547029495239258,
-2.975862979888916,
-21.139814376831055,
-16.244421005249023,
-8.618437767028809,
-0.9199291467666626,
-33.50481033325195,
-28.32425880432129,
12.480586051940918,
7.012723922729492,
8.134766578674316,
-1.3975872993469238,
8.324849128723145,
28.02935218811035,
19.18685... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
6.189301013946533,
1.1565840244293213,
2.8073740005493164,
4.075955867767334,
2.095168113708496,
3.4372899532318115,
1.2809369564056396,
-1.117540955543518,
-1.7755810022354126,
-1.3627279996871948,
1.6917359828948975,
-1.8946210145950317,
-3.233799934387207,
0.31205201148986816,
-2.2267... | [
-1066234.25
] | [
3.7596609592437744,
-17.348072052001953,
-27.964176177978516,
-8.734138488769531,
-11.148653030395508,
-38.51845932006836,
-11.638416290283203,
4.9999918937683105,
-13.350008964538574,
44.52671813964844,
-23.809894561767578,
21.596736907958984,
-15.30817985534668,
79.12798309326172,
-52.... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.8940390348434448,
0.4531700015068054,
-1.360610008239746,
0.04755999892950058,
-0.734279990196228,
-2.2954790592193604,
0.7864599823951721,
-0.08326999843120575,
-1.3154189586639404,
0,
0,
0,
-0.8875399827957153,
-0.953279972076416,
-2.0315890312194824,
0.3702000081539154,
0.757879... | [
-191716.1875
] | [
-57.43917465209961,
-47.86521530151367,
-34.16847610473633,
22.339481353759766,
11.6449556350708,
4.12884521484375,
-5.888746738433838,
39.32558822631836,
38.30110168457031,
-2.0662920475006104,
-11.4852876663208,
1.3534629344940186,
37.896583557128906,
11.981396675109863,
2.680735826492... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.7726390361785889,
-1.7623790502548218,
0.14494000375270844,
0.11110000312328339,
-1.7641589641571045,
1.4713189601898193,
-0.7099999785423279,
-1.301738977432251,
0.46810999512672424,
0,
0,
0,
0.860010027885437,
-1.1240299940109253,
1.617548942565918,
-0.07355000078678131,
0.78384... | [
-191714.546875
] | [
37.745147705078125,
6.263435363769531,
10.560661315917969,
-2.723872423171997,
-10.3733549118042,
7.684294700622559,
30.964792251586914,
36.072242736816406,
17.948638916015625,
-33.21412658691406,
3.63120698928833,
-34.567630767822266,
-29.07211685180664,
-24.949546813964844,
-8.56695270... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.467710018157959,
-1.5699989795684814,
-1.1809600591659546,
-1.173050045967102,
0.5355600118637085,
-2.008018970489502,
-0.8986999988555908,
-0.45897001028060913,
-1.1309499740600586,
0,
0,
0,
-0.3889699876308441,
1.1463700532913208,
-1.9435889720916748,
-0.5231000185012817,
-0.355... | [
-191711.921875
] | [
42.80877685546875,
106.0582046508789,
21.345184326171875,
32.80530548095703,
-5.085362911224365,
-3.842664957046509,
-41.68912124633789,
-29.005367279052734,
7.215003490447998,
5.704362392425537,
-24.48647689819336,
13.525117874145508,
-32.18569564819336,
-10.88980484008789,
-4.880719661... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.8478189706802368,
-1.1681499481201172,
-1.0642399787902832,
-1.1009900569915771,
-1.8756990432739258,
0.9830300211906433,
-1.0922399759292603,
-0.9973400235176086,
-0.08310999721288681,
0,
0,
0,
-0.4473400115966797,
-1.381500005722046,
1.5491889715194702,
-0.44481000304222107,
1.0... | [
-191715.703125
] | [
55.36402130126953,
18.926332473754883,
78.01395416259766,
20.88235092163086,
48.556190490722656,
-1.772701621055603,
-59.1661376953125,
-57.34497833251953,
-60.66120910644531,
10.801026344299316,
28.284713745117188,
-16.20252227783203,
-23.117746353149414,
-35.695491790771484,
0.96036678... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.5763999819755554,
-0.5222200155258179,
-2.3038289546966553,
-1.2894389629364014,
0.637499988079071,
-1.8859989643096924,
-0.19262999296188354,
-0.04292000085115433,
-1.5006589889526367,
0,
0,
0,
-1.8955990076065063,
0.8126299977302551,
-1.1153500080108643,
0.11802999675273895,
1.01... | [
-191719.890625
] | [
-25.491119384765625,
12.477112770080566,
22.93931007385254,
-31.444997787475586,
2.2950499057769775,
5.671280384063721,
13.788803100585938,
7.937568187713623,
-1.8904666900634766,
27.25904655456543,
-20.765052795410156,
7.2434892654418945,
25.318721771240234,
-4.183626651763916,
-25.2395... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191707.359375
] | [
-27.627893447875977,
-57.428077697753906,
9.644637107849121,
-30.924152374267578,
16.040576934814453,
-60.207130432128906,
49.88633346557617,
31.0327091217041,
8.66244125366211,
19.625242233276367,
14.051825523376465,
35.85014724731445,
-5.218569755554199,
-7.4353742599487305,
18.6000118... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-2.0273590087890625,
-1.1137499809265137,
0.5946099758148193,
-1.6773899793624878,
0.9702600240707397,
1.4431990385055542,
-1.3552190065383911,
-0.08884000033140182,
0.6741899847984314,
0,
0,
0,
-0.9763399958610535,
1.6609090566635132,
1.2897700071334839,
0.07541000097990036,
0.98159... | [
-191722.921875
] | [
22.4405517578125,
61.67682647705078,
11.43144416809082,
17.582643508911133,
10.030792236328125,
-14.749284744262695,
-1.4364169836044312,
-56.78235626220703,
-7.984130859375,
5.068420886993408,
11.686502456665039,
-5.178178310394287,
-24.892505645751953,
-19.723588943481445,
8.9646348953... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
0.9781849980354309,
1.8720370531082153,
6.510540008544922,
0.6087779998779297,
-0.3558579981327057,
5.519410133361816,
-2.8967220783233643,
1.9776530265808105,
1.0989830493927002,
-3.0971031188964844,
-0.531965970993042,
-0.43113601207733154,
-3.502026081085205,
-0.2672159969806671,
-2.7... | [
-1066235.5
] | [
51.86814880371094,
-42.23274612426758,
-47.07563781738281,
51.36044692993164,
14.26727294921875,
-7.317960262298584,
16.00037384033203,
-13.785740852355957,
-0.3148402273654938,
32.35139465332031,
16.632610321044922,
24.46397590637207,
-39.669158935546875,
-22.829864501953125,
53.1779823... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191719.265625
] | [
-56.02534484863281,
43.248313903808594,
-15.107606887817383,
-24.15625762939453,
9.499173164367676,
-3.691974401473999,
53.91472244262695,
-31.098407745361328,
6.956895351409912,
14.55953598022461,
11.894312858581543,
-7.106148719787598,
18.233219146728516,
-24.889738082885742,
18.009883... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.2463800013065338,
1.9708789587020874,
-2.9764790534973145,
0.6189299821853638,
0.7482799887657166,
-1.0231800079345703,
-0.0974700003862381,
1.0979599952697754,
-2.1624889373779297,
0,
0,
0,
-1.0420399904251099,
0.5264700055122375,
-2.2565689086914062,
-0.8007500171661377,
0.598089... | [
-191701.046875
] | [
-17.274789810180664,
-71.22905731201172,
68.38838195800781,
0.46571341156959534,
26.14893913269043,
-49.026283264160156,
24.80657958984375,
44.372047424316406,
-17.6021785736084,
-20.012493133544922,
-7.373608112335205,
11.830218315124512,
5.445775032043457,
2.338780641555786,
-0.1325629... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
2.010529041290283,
2.2815489768981934,
2.5923590660095215,
0.4978500008583069,
3.5023789405822754,
1.417868971824646,
1.4430689811706543,
3.3204190731048584,
2.354969024658203,
0.17928999662399292,
2.323949098587036,
0.6683599948883057,
1.6213090419769287,
4.28004789352417,
2.87936902046... | [
-191713.828125
] | [
-9.46097469329834,
15.136183738708496,
-4.7184576988220215,
8.65730094909668,
-7.299615383148193,
6.611849784851074,
2.326404094696045,
-3.7588083744049072,
1.1463711261749268,
-9.673867225646973,
-13.900467872619629,
-15.121598243713379,
-0.5410284996032715,
-8.677106857299805,
-3.60818... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.342634916305542,
-0.3349910080432892,
-5.327392101287842,
-3.458117961883545,
-0.8774579763412476,
-3.2430601119995117,
-1.9775999784469604,
1.3118959665298462,
1.5969569683074951,
0.16928300261497498,
-1.1103249788284302,
2.8919930458068848,
1.4914909601211548,
-0.35453298687934875,
... | [
-1066281
] | [
28.68370819091797,
-0.6144106388092041,
48.18689727783203,
43.994354248046875,
-4.786523818969727,
2.797851085662842,
13.859355926513672,
-2.06783127784729,
1.9105746746063232,
-0.7998766303062439,
8.768406867980957,
-7.495678901672363,
-38.03926086425781,
-73.89388275146484,
19.57265663... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.080738067626953,
-1.865731954574585,
4.048593997955322,
-0.7093909978866577,
-3.59356689453125,
5.123569965362549,
-0.949787974357605,
2.6386539936065674,
1.9969209432601929,
2.9453229904174805,
3.5343990325927734,
1.3991249799728394,
2.9264469146728516,
4.574528217315674,
-0.72378897... | [
-1066239
] | [
56.34404754638672,
-4.726341247558594,
-16.055171966552734,
28.294700622558594,
55.011268615722656,
-49.118431091308594,
0.37366998195648193,
4.399603366851807,
15.452265739440918,
0.010896509513258934,
-5.447556495666504,
-14.952354431152344,
125.24701690673828,
35.56428527832031,
58.70... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.46818000078201294,
1.1845099925994873,
3.2610690593719482,
-0.22281000018119812,
0.7636100053787231,
1.147570013999939,
0.3274399936199188,
0.41541001200675964,
2.3062589168548584,
0,
0,
0,
0.7366300225257874,
-0.6127200126647949,
2.250009059906006,
-0.15796999633312225,
0.59435999... | [
-191702.609375
] | [
-18.712406158447266,
-49.999366760253906,
-57.793235778808594,
-12.865432739257812,
39.82821273803711,
13.494989395141602,
29.637195587158203,
33.983062744140625,
40.51149368286133,
4.592788219451904,
-34.10803985595703,
-16.19078254699707,
-1.8274439573287964,
2.634077310562134,
10.2967... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.6511380672454834,
-0.21177999675273895,
-4.9444260597229,
-1.2281850576400757,
1.3997479677200317,
-6.0531768798828125,
2.530608892440796,
-0.3254869878292084,
-0.18006199598312378,
0.09422799944877625,
-2.944586992263794,
1.4535549879074097,
0.9599689841270447,
-3.0295209884643555,
3... | [
-1066287
] | [
22.199569702148438,
43.8851318359375,
38.26546096801758,
-2.105870008468628,
5.860025405883789,
66.21426391601562,
-18.068288803100586,
-2.738386869430542,
0.5391442179679871,
1.606469750404358,
14.934144973754883,
-17.42945671081543,
-18.90815544128418,
-57.383872985839844,
-17.76426696... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
3.4609479904174805,
0.14406000077724457,
-0.6568400263786316,
1.1557799577713013,
0.4406900107860565,
-0.7021600008010864,
2.2963991165161133,
-0.2768400013446808,
-0.45072999596595764,
0,
0,
0,
2.1409690380096436,
-1.1369889974594116,
0.2301899939775467,
0.2678599953651428,
-0.21818... | [
-191697.5
] | [
-106.39037322998047,
-36.76546859741211,
-3.581848382949829,
30.736957550048828,
-2.715298891067505,
-8.125031471252441,
76.76236724853516,
57.825225830078125,
24.054851531982422,
-7.878783702850342,
-24.124753952026367,
9.296177864074707,
-3.9302165508270264,
-2.8915131092071533,
-14.46... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
2.2996981143951416,
-4.0309882164001465,
-1.2462780475616455,
4.510025978088379,
-3.717711925506592,
-2.232572078704834,
0.5524430274963379,
2.1925370693206787,
-3.1426808834075928,
-2.201853036880493,
1.8768349885940552,
-2.2519190311431885,
-3.666106939315796,
3.2277820110321045,
-0.93... | [
-1066239.375
] | [
20.213787078857422,
52.09010696411133,
-1.391373634338379,
-13.456231117248535,
29.38347816467285,
10.690187454223633,
3.028691291809082,
-8.100052833557129,
-7.878108978271484,
1.0851305723190308,
13.959508895874023,
20.675094604492188,
-63.150115966796875,
2.2705461978912354,
-33.92486... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
0.46818000078201294,
1.1845099925994873,
3.2610690593719482,
-0.22281000018119812,
0.7636100053787231,
1.147570013999939,
0.3274399936199188,
0.41541001200675964,
2.3062589168548584,
0,
0,
0,
0.7366300225257874,
-0.6127200126647949,
2.250009059906006,
-0.15796999633312225,
0.59435999... | [
-191701.46875
] | [
-18.535335540771484,
-51.10436248779297,
-59.21255111694336,
-13.53674602508545,
39.56895065307617,
11.732036590576172,
30.28713035583496,
34.79561233520508,
42.818302154541016,
4.926894187927246,
-33.09915542602539,
-15.52699089050293,
-1.7894952297210693,
2.4136641025543213,
10.2300796... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.467710018157959,
-1.5699989795684814,
-1.1809600591659546,
-1.173050045967102,
0.5355600118637085,
-2.008018970489502,
-0.8986999988555908,
-0.45897001028060913,
-1.1309499740600586,
0,
0,
0,
-0.3889699876308441,
1.1463700532913208,
-1.9435889720916748,
-0.5231000185012817,
-0.355... | [
-191718.984375
] | [
45.772422790527344,
80.22265625,
-1.4409765005111694,
32.32791519165039,
0.5799720287322998,
-6.286337375640869,
-46.82169723510742,
-44.85798263549805,
6.2563157081604,
6.605922222137451,
-23.887065887451172,
14.297636032104492,
-32.50397872924805,
-11.203084945678711,
-4.90956449508667... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.5799720287323,
-2.501127004623413,
3.531399965286255,
-1.1599550247192383,
-4.04708194732666,
4.774391174316406,
-1.018615961074829,
0.7848430275917053,
-0.17102399468421936,
2.152446985244751,
0.1350259929895401,
-2.0736300945281982,
2.6135830879211426,
2.099087953567505,
-3.28329205... | [
-1066296.5
] | [
31.17598533630371,
-10.003067970275879,
-18.50827980041504,
16.9202823638916,
6.086265563964844,
-20.40399169921875,
11.45180606842041,
-8.546479225158691,
4.783271312713623,
-18.727806091308594,
-11.521892547607422,
34.273441314697266,
10.923587799072266,
-54.648223876953125,
-24.023321... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.3933990001678467,
0.21796999871730804,
2.398138999938965,
-0.5819299817085266,
0.019840000197291374,
1.3021090030670166,
0.15467999875545502,
0.04623999819159508,
2.356009006500244,
0,
0,
0,
-0.5717999935150146,
0.012140000239014626,
3.191909074783325,
0.34657999873161316,
0.994710... | [
-191704.671875
] | [
-84.99301147460938,
-19.251813888549805,
-0.14390768110752106,
-30.805570602416992,
-8.074070930480957,
-44.177947998046875,
87.18257904052734,
30.734615325927734,
32.92845153808594,
20.74281883239746,
-6.798322677612305,
-18.074604034423828,
19.940532684326172,
-3.679705858230591,
7.440... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-4.330902099609375,
4.480189800262451,
0.19860400259494781,
-5.234397888183594,
2.2443981170654297,
0.3183499872684479,
-0.018208999186754227,
-1.0156689882278442,
0.7715979814529419,
2.5190460681915283,
1.2310739755630493,
-1.1479220390319824,
4.4576640129089355,
-0.13302099704742432,
-... | [
-1066285.625
] | [
32.5046501159668,
-40.99970245361328,
-16.63774871826172,
44.75103759765625,
-3.440221071243286,
-21.10460662841797,
-2.1175432205200195,
32.238136291503906,
0.7567720413208008,
-10.352134704589844,
-5.044548988342285,
15.445396423339844,
-3.7855653762817383,
30.935413360595703,
-60.9306... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.8010079860687256,
0.020402999594807625,
-4.360420227050781,
-0.9354040026664734,
1.2341890335083008,
-3.3677570819854736,
0.6906409859657288,
-3.044919013977051,
0.6588460206985474,
0.6196920275688171,
-1.5918240547180176,
3.4482359886169434,
2.474576950073242,
-1.2478710412979126,
4.... | [
-1066293.125
] | [
-5.172801494598389,
11.656981468200684,
32.19480514526367,
-19.6203670501709,
9.528481483459473,
19.889163970947266,
-3.0742173194885254,
35.236106872558594,
-3.56021785736084,
-7.485006809234619,
11.834551811218262,
-46.521366119384766,
-24.186527252197266,
-30.018325805664062,
30.42640... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191704.015625
] | [
-61.66516876220703,
56.53227615356445,
-6.8162689208984375,
-7.521856307983398,
4.559096336364746,
-8.025212287902832,
54.78284454345703,
-57.605079650878906,
0.14270170032978058,
0.6382325887680054,
16.883066177368164,
19.651870727539062,
5.911507606506348,
-2.9633798599243164,
3.943070... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-0.6082429885864258,
5.3985137939453125,
-0.9414219856262207,
-0.7335870265960693,
3.3513550758361816,
0.4657210111618042,
1.8672380447387695,
-1.02531898021698,
-1.136538028717041,
4.718204021453857,
-0.6827939748764038,
1.4142049551010132,
4.3232269287109375,
-2.5323119163513184,
2.747... | [
-1066228.375
] | [
-34.1528205871582,
-61.01755142211914,
-13.48916244506836,
-14.832215309143066,
-2.918733596801758,
-52.49097442626953,
2.893725872039795,
46.57321548461914,
29.023540496826172,
-21.09342384338379,
32.65054702758789,
-30.1843318939209,
52.91533660888672,
-4.494542598724365,
7.43055725097... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
1.63542902469635,
-3.1042890548706055,
0.03658999875187874,
1.0832200050354004,
-0.9360700249671936,
-0.123819999396801,
0.7674400210380554,
-2.224189043045044,
-0.0743200033903122,
0,
0,
0,
-0.3163299858570099,
-2.4187090396881104,
-0.19787999987602234,
-0.9570500254631042,
-0.25839... | [
-191703.6875
] | [
-61.78548049926758,
56.75907897949219,
-6.837503433227539,
-7.6739959716796875,
5.133370876312256,
-7.85012674331665,
54.73239517211914,
-58.080814361572266,
0.17694821953773499,
0.6668512225151062,
16.771242141723633,
19.262378692626953,
5.922122955322266,
-2.9704153537750244,
3.9354364... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.8653600215911865,
-1.7184890508651733,
-2.0123391151428223,
-1.3214800357818604,
-0.010599999688565731,
-0.5194100141525269,
-1.6191589832305908,
-0.9952999949455261,
-1.3994189500808716,
0,
0,
0,
-2.7249488830566406,
-1.0459799766540527,
-1.4477189779281616,
0.09211999922990799,
... | [
-191708.8125
] | [
-14.296856880187988,
25.174365997314453,
25.425617218017578,
-4.75337553024292,
-16.216270446777344,
-0.5457871556282043,
0.6904834508895874,
-9.16132640838623,
-7.6522345542907715,
28.7958984375,
3.3770534992218018,
-3.1392998695373535,
8.302000999450684,
0.33590516448020935,
-6.4109778... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.34099000692367554,
1.6992889642715454,
-2.2376089096069336,
-0.5087100267410278,
1.3183200359344482,
0.08759000152349472,
-0.4062899947166443,
2.033149003982544,
-1.0501199960708618,
0,
0,
0,
-0.47332000732421875,
3.0944089889526367,
-0.7388299703598022,
0.7895399928092957,
-0.075... | [
-191696.671875
] | [
4.640789031982422,
-0.19925232231616974,
79.98751831054688,
12.30197811126709,
0.18173062801361084,
-31.136266708374023,
-17.475135803222656,
23.715656280517578,
-48.88328170776367,
5.0336785316467285,
-21.769912719726562,
0.661843478679657,
-0.03197922185063362,
-5.662563323974609,
-7.2... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.7994210720062256,
3.697057008743286,
-2.169656991958618,
-3.453942060470581,
2.111521005630493,
-3.7927989959716797,
-0.10881400108337402,
2.1112749576568604,
2.074877977371216,
-0.9864950180053711,
-0.21799899637699127,
4.63395881652832,
1.1534459590911865,
-0.8143889904022217,
5.315... | [
-1066228.125
] | [
27.27773094177246,
-53.005088806152344,
19.797935485839844,
23.161710739135742,
-41.78352355957031,
33.44379425048828,
-42.00275421142578,
-5.0752997398376465,
-6.720053672790527,
-64.43609619140625,
24.883678436279297,
-103.52561950683594,
-51.66326904296875,
-4.880972385406494,
89.9826... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.7726390361785889,
-1.7623790502548218,
0.14494000375270844,
0.11110000312328339,
-1.7641589641571045,
1.4713189601898193,
-0.7099999785423279,
-1.301738977432251,
0.46810999512672424,
0,
0,
0,
0.860010027885437,
-1.1240299940109253,
1.617548942565918,
-0.07355000078678131,
0.78384... | [
-191716.046875
] | [
37.49093246459961,
5.752147674560547,
11.151260375976562,
-2.30546498298645,
-11.155961036682129,
8.826525688171387,
30.885526657104492,
37.496036529541016,
16.421968460083008,
-33.38534164428711,
3.851200580596924,
-34.23264694213867,
-28.886499404907227,
-24.804880142211914,
-8.7896661... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-4.286502838134766,
3.6894431114196777,
3.522171974182129,
-3.4103689193725586,
3.8317489624023438,
1.269245982170105,
1.4815620183944702,
1.4453380107879639,
0.3311060070991516,
-0.31792300939559937,
0.5487210154533386,
-2.842834949493408,
1.4722620248794556,
-0.39695000648498535,
-4.09... | [
-1066238.25
] | [
77.99176025390625,
-33.30554962158203,
-15.029889106750488,
56.402042388916016,
-26.246458053588867,
64.35610961914062,
-45.73331832885742,
-11.196540832519531,
-3.0205957889556885,
-1.7939468622207642,
-24.857637405395508,
22.494873046875,
-53.44416809082031,
30.458539962768555,
-38.084... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
1.3939470052719116,
1.9802069664001465,
6.695860862731934,
0.6781820058822632,
-0.0973609983921051,
5.590901851654053,
-2.803375005722046,
2.7682230472564697,
0.792011022567749,
-3.3881969451904297,
-0.02438100054860115,
-0.32282400131225586,
-3.4615139961242676,
-0.6046940088272095,
-2.... | [
-1066291.25
] | [
5.464364051818848,
-18.68320655822754,
-75.63035583496094,
25.051097869873047,
23.509309768676758,
-19.489702224731445,
19.712072372436523,
-12.007554054260254,
8.522104263305664,
3.2533724308013916,
17.533451080322266,
30.288835525512695,
-62.731258392333984,
-9.404937744140625,
7.13543... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
1.5243240594863892,
-1.932800054550171,
4.904407978057861,
3.905975103378296,
-1.3427820205688477,
4.494070053100586,
-2.0301740169525146,
-1.5700609683990479,
1.3677300214767456,
-3.172744035720825,
1.1260730028152466,
-0.1640850007534027,
-3.725409984588623,
1.2430980205535889,
-2.4548... | [
-1066234
] | [
-10.41962718963623,
17.088836669921875,
-14.990906715393066,
-72.86762237548828,
36.31640625,
0.07966583222150803,
30.192232131958008,
33.848358154296875,
-16.970354080200195,
-8.397764205932617,
15.796244621276855,
25.328895568847656,
-46.46658706665039,
22.857995986938477,
30.663135528... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191719.296875
] | [
-56.3330078125,
44.015106201171875,
-15.907888412475586,
-23.492839813232422,
9.737502098083496,
-5.17934513092041,
54.75471115112305,
-32.49935531616211,
9.053908348083496,
13.533040046691895,
11.142803192138672,
-10.008289337158203,
17.764265060424805,
-24.754762649536133,
18.235044479... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.36531001329421997,
2.0597589015960693,
-1.9806790351867676,
-0.7145500183105469,
-0.10728999972343445,
-1.1834800243377686,
-0.8554800152778625,
0.9334400296211243,
-2.0718090534210205,
0,
0,
0,
-1.3253099918365479,
0.6223099827766418,
-3.0258090496063232,
1.0493600368499756,
0.29... | [
-191707.328125
] | [
-23.363529205322266,
-61.1506462097168,
19.495975494384766,
-30.772655487060547,
20.000545501708984,
-64.882568359375,
48.00044250488281,
23.201292037963867,
11.434614181518555,
20.478357315063477,
14.087674140930176,
37.76806640625,
-5.529665946960449,
-6.716917037963867,
18.54610061645... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.2809799909591675,
1.5410690307617188,
1.781419038772583,
-1.597978949546814,
0.2511900067329407,
1.880599021911621,
-0.4606499969959259,
0.733489990234375,
1.2676899433135986,
0,
0,
0,
-2.106929063796997,
-0.4517599940299988,
1.391890048980713,
0.9626700282096863,
0.385269999504089... | [
-191719.578125
] | [
-40.50204849243164,
-13.721460342407227,
-0.6795359253883362,
0.31473231315612793,
1.4644486904144287,
-12.299260139465332,
33.059043884277344,
-13.29282283782959,
-5.5956902503967285,
-9.535832405090332,
-5.487088203430176,
-0.26702791452407837,
26.13306999206543,
26.39019775390625,
6.3... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.310960054397583,
0.9506800174713135,
1.7531189918518066,
-0.8736400008201599,
0.4996800124645233,
2.2723090648651123,
0.20568999648094177,
0.5221199989318848,
1.461298942565918,
0,
0,
0,
-1.6672790050506592,
0.0026000000070780516,
1.9331090450286865,
-0.8912000060081482,
0.52786999... | [
-191718.78125
] | [
-56.18320083618164,
-8.69331169128418,
14.265978813171387,
-3.3577067852020264,
-8.876272201538086,
1.0358774662017822,
38.65281677246094,
-4.329296112060547,
-55.92224884033203,
-22.125699996948242,
1.696703553199768,
17.55898666381836,
33.51874923706055,
16.811655044555664,
0.695670187... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-2.811659097671509,
0.6183199882507324,
0.36761999130249023,
-0.8212100267410278,
-0.23140999674797058,
1.1369400024414062,
-2.1579089164733887,
0.004900000058114529,
1.1899199485778809,
0,
0,
0,
-2.658889055252075,
-0.44216999411582947,
2.0712890625,
-0.36111998558044434,
-0.4607900... | [
-191707.328125
] | [
26.03337287902832,
-16.595949172973633,
19.087892532348633,
-24.44137191772461,
-20.713090896606445,
22.945222854614258,
-6.599544525146484,
17.825971603393555,
-37.474029541015625,
4.190669059753418,
23.028915405273438,
-15.2575101852417,
18.71650505065918,
2.2046642303466797,
-2.052691... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.0936009883880615,
-1.2891180515289307,
5.218588829040527,
-1.008404016494751,
-3.50614595413208,
5.3719801902771,
-0.25108999013900757,
2.5322420597076416,
2.547379970550537,
3.087419033050537,
3.3511440753936768,
1.707993984222412,
3.0473110675811768,
4.458874225616455,
-0.3506070077... | [
-1066290.875
] | [
63.76150131225586,
-39.337974548339844,
-51.80542755126953,
13.290966033935547,
31.859363555908203,
-39.70146560668945,
11.745061874389648,
-2.6388301849365234,
2.9123125076293945,
-17.5382022857666,
-27.239276885986328,
25.964168548583984,
34.95534133911133,
43.97362518310547,
34.300598... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
0.9585070013999939,
-3.1713271141052246,
-2.494312047958374,
1.1832059621810913,
-1.8801300525665283,
-4.398806095123291,
3.9573709964752197,
0.7897520065307617,
-1.1907750368118286,
3.1930220127105713,
3.835707902908325,
-0.01576399989426136,
3.4336140155792236,
4.829263210296631,
2.154... | [
-1066228.875
] | [
-2.9080731868743896,
-35.0904655456543,
58.661808013916016,
-71.12545776367188,
4.979429721832275,
10.60537338256836,
-35.37270736694336,
8.449076652526855,
-0.9288453459739685,
-2.467461109161377,
-11.421192169189453,
18.593059539794922,
4.09208345413208,
0.7410492300987244,
-30.0392704... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-1.7993990182876587,
1.983528971672058,
-2.338538885116577,
-1.038159966468811,
0.7605900168418884,
-0.5287299752235413,
-0.8781800270080566,
1.3363189697265625,
-1.7806589603424072,
0,
0,
0,
0.12488999962806702,
1.074910044670105,
-2.172039031982422,
-0.35596999526023865,
-0.2336000... | [
-191667.5
] | [
154.8816680908203,
-21.67133140563965,
135.8943328857422,
-29.494403839111328,
31.763051986694336,
-52.398887634277344,
-63.56404495239258,
26.552637100219727,
2.080500364303589,
23.26553726196289,
-10.894159317016602,
25.435606002807617,
-9.157158851623535,
8.993578910827637,
-9.2063856... |
[H:5][C:3](=[O:1])[O:2][C:4]([H:6])([H:7])[H:8].[H:10][O:9][H:11] | [
-0.35938000679016113,
1.9209189414978027,
1.831908941268921,
-0.25968000292778015,
-0.2558499872684479,
1.419600009918213,
-0.3880400061607361,
0.7327399849891663,
2.2020490169525146,
0,
0,
0,
-0.5741900205612183,
0.3714100122451782,
3.2327990531921387,
-0.7793800234794617,
0.6283400... | [
-191706.453125
] | [
-0.2614012062549591,
-58.750267028808594,
30.450969696044922,
16.686933517456055,
-53.89385986328125,
-56.346920013427734,
-10.470973014831543,
106.47868347167969,
5.627692222595215,
-3.0598297119140625,
-5.699291706085205,
-8.494648933410645,
2.954303503036499,
9.75395679473877,
-5.0306... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
0.6372799873352051,
-1.6595189571380615,
1.6384589672088623,
-1.1942700147628784,
-0.37975001335144043,
2.017059087753296,
-0.17086000740528107,
-0.8047099709510803,
1.2593690156936646,
0,
0,
0,
-1.708909034729004,
0.3118700087070465,
1.518218994140625,
-0.2982400059700012,
1.0339100... | [
-191719.6875
] | [
-56.31104278564453,
43.794132232666016,
-15.618728637695312,
-23.75102996826172,
9.692790031433105,
-4.711594104766846,
54.6751594543457,
-32.1428108215332,
8.35711669921875,
14.004487037658691,
11.217453956604004,
-9.542457580566406,
17.914934158325195,
-24.792781829833984,
18.161878585... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-1.467710018157959,
-1.5699989795684814,
-1.1809600591659546,
-1.173050045967102,
0.5355600118637085,
-2.008018970489502,
-0.8986999988555908,
-0.45897001028060913,
-1.1309499740600586,
0,
0,
0,
-0.3889699876308441,
1.1463700532913208,
-1.9435889720916748,
-0.5231000185012817,
-0.355... | [
-191718.53125
] | [
45.88904571533203,
80.8800277709961,
-1.268089771270752,
32.2982177734375,
1.1051069498062134,
-6.544898509979248,
-47.248477935791016,
-46.07072830200195,
6.39811897277832,
6.708950996398926,
-23.830110549926758,
14.337019920349121,
-32.52671813964844,
-11.244240760803223,
-4.9232039451... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-1.1464630365371704,
-4.4964470863342285,
0.397830992937088,
0.8350719809532166,
-5.875030994415283,
0.2122350037097931,
0.8556939959526062,
1.0961300134658813,
1.9610530138015747,
-2.442626953125,
1.8730109930038452,
0.06705600023269653,
-2.417820930480957,
4.1806111335754395,
-0.374749... | [
-1066292.75
] | [
23.809782028198242,
8.216564178466797,
30.508655548095703,
14.976532936096191,
15.641033172607422,
17.431833267211914,
0.4938885271549225,
-2.8083300590515137,
0.407047301530838,
14.507664680480957,
-18.11273765563965,
5.018214225769043,
-54.54762649536133,
-11.348176002502441,
20.572635... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
3.922377109527588,
3.4887290000915527,
-3.7130260467529297,
5.191349029541016,
2.291827917098999,
-1.961087942123413,
-1.5659250020980835,
1.1240040063858032,
-0.3533090054988861,
-0.41550499200820923,
-2.2829558849334717,
0.6799499988555908,
-1.8491239547729492,
-2.988809108734131,
2.41... | [
-1066292.75
] | [
-8.190028190612793,
-44.03619384765625,
16.06453514099121,
-79.88063049316406,
-23.506877899169922,
-35.370201110839844,
-13.410249710083008,
-11.712552070617676,
7.054847717285156,
9.747556686401367,
12.490758895874023,
-13.89288330078125,
11.486429214477539,
-60.96626281738281,
-39.252... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
1.3365089893341064,
1.9351890087127686,
0.36386001110076904,
2.080688953399658,
0.5280299782752991,
-1.265120029449463,
1.2101889848709106,
0.9424899816513062,
-0.2976199984550476,
0,
0,
0,
1.7471189498901367,
-0.2945599853992462,
-1.7168890237808228,
-0.6148599982261658,
0.502269983... | [
-191720.421875
] | [
20.252260208129883,
-7.7754998207092285,
-22.167919158935547,
-13.212602615356445,
-11.5360746383667,
-5.268208980560303,
-37.318687438964844,
-19.8377685546875,
20.227651596069336,
7.108304500579834,
6.087961196899414,
-1.1357853412628174,
8.065080642700195,
28.57945442199707,
19.396024... |
[H:6][C:4]([H:7])([H:8])[C:3](=[O:1])[O:2][H:5].[H:10][O:9][H:11] | [
-2.0273590087890625,
-1.1137499809265137,
0.5946099758148193,
-1.6773899793624878,
0.9702600240707397,
1.4431990385055542,
-1.3552190065383911,
-0.08884000033140182,
0.6741899847984314,
0,
0,
0,
-0.9763399958610535,
1.6609090566635132,
1.2897700071334839,
0.07541000097990036,
0.98159... | [
-191718.6875
] | [
35.068233489990234,
76.03559875488281,
11.269211769104004,
17.595104217529297,
8.278885841369629,
-15.63955307006836,
0.11986753344535828,
-52.75171661376953,
-6.619133472442627,
4.594603538513184,
11.428887367248535,
-5.417877674102783,
-24.80078125,
-19.648075103759766,
8.9434614181518... |
[H:42][c:16]1[c:17]([c:19]([c:21]2[c:20]([c:18]1[H:44])[C:15](=[C:14]([N:22]2[H:46])[H:41])[C:34]([H:64])([H:65])[C@@:35]([H:66])([C:13](=[O:3])[N:23]([H:47])[C:27]([H:54])([H:55])[H:56])[N:24]([H:48])[C:11](=[O:1])[C:25]([H:49])([H:50])[H:51])[H:45])[H:43].[H:63][C@@:33]1([C@:32]([C@@:30]([O:7][C@:29]([C@:31]1([H:61])... | [
4.758504867553711,
1.8476569652557373,
-3.2286670207977295,
-5.40749979019165,
-0.59586501121521,
-2.1515591144561768,
4.9678778648376465,
1.876418948173523,
0.8235380053520203,
-4.115701198577881,
0.9618290066719055,
-1.147475004196167,
0.015029000118374825,
-2.775214910507202,
2.714083... | [
-1112970.75
] | [
-5.047116279602051,
2.59258770942688,
8.098170280456543,
19.64872169494629,
19.63437843322754,
20.68897247314453,
-5.086363315582275,
-7.231663227081299,
-5.3587751388549805,
-9.07724380493164,
-13.80922794342041,
6.893021106719971,
-4.191133975982666,
2.6311376094818115,
-1.642683506011... |
[H:30][c:9]1[c:10]([c:16]([c:11]([c:12]([c:15]1[c:18]2[c:21]3[c:19]([c:14]([c:13]([c:17]([c:20]3[n:5][c:8]([n:4]2)[H:29])[H:33])[O:6][C:23]([H:36])([H:37])[H:38])[O:7][C:24]([H:39])([H:40])[H:41])[H:34])[F:3])[H:32])[N:22]([H:35])[S:28](=[O:1])(=[O:2])[C:27]([H:47])([H:48])[C:26]([H:45])([H:46])[C:25]([H:42])([H:43])[H... | [
-2.4801700115203857,
1.4020370244979858,
-3.743769884109497,
-2.1870338916778564,
2.648098945617676,
-1.5371880531311035,
2.1723999977111816,
-1.5957340002059937,
0.08637399971485138,
0.9913399815559387,
-1.8379379510879517,
3.6765480041503906,
2.9340920448303223,
-1.2153120040893555,
4.... | [
-1066232.625
] | [
-29.419113159179688,
17.650880813598633,
36.372196197509766,
-40.07063293457031,
-30.807781219482422,
-26.801156997680664,
-35.88997268676758,
11.49354076385498,
8.38001823425293,
-31.22492027282715,
-31.813608169555664,
33.14890670776367,
-60.188934326171875,
-43.12512969970703,
-9.4122... |
[H:13][c:6]1[c:5]([c:7]([c:9]2[c:10]([c:8]1[H:15])[C:4](=[C:3]([O:2]2)[Br:1])[H:11])[H:14])[H:12] | [
-1.3034290075302124,
-2.297760009765625,
3.5204150676727295,
-1.5469980239868164,
-0.2635509967803955,
1.4188179969787598,
-0.780019998550415,
-1.2049330472946167,
2.0492289066314697,
0.4497140049934387,
-1.3003610372543335,
1.4051790237426758,
-0.24038800597190857,
1.41240394115448,
-1.... | [
-1855595.25
] | [
-4.091082572937012,
24.313142776489258,
-19.692256927490234,
-23.642135620117188,
-10.739396095275879,
9.360716819763184,
59.057552337646484,
-3.6625423431396484,
-26.50453758239746,
-30.77780532836914,
-27.331130981445312,
48.60785675048828,
16.705211639404297,
-33.02165985107422,
38.67... |
[H:13][c:6]1[c:5]([c:7]([c:9]2[c:10]([c:8]1[H:15])[C:4](=[C:3]([O:2]2)[Br:1])[H:11])[H:14])[H:12] | [
1.1537120342254639,
-4.172222137451172,
-1.3213210105895996,
-0.4964680075645447,
-2.0773348808288574,
-0.3347249925136566,
0.6935449838638306,
-2.3655929565429688,
-0.9597169756889343,
1.3643549680709839,
-1.1576670408248901,
-1.0483850240707397,
-1.3638910055160522,
1.4084229469299316,
... | [
-1855570.125
] | [
-11.540558815002441,
30.184431076049805,
3.1286346912384033,
-46.12995147705078,
-1.5806033611297607,
14.84026050567627,
4.005792617797852,
86.59656524658203,
18.954654693603516,
44.68950271606445,
-0.334382563829422,
9.054551124572754,
4.595110893249512,
26.16914939880371,
-26.507438659... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.