smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
1.7132500410079956,
-3.1906371116638184,
0.3947100043296814,
0.37960299849510193,
-2.216684103012085,
-1.8526300191879272,
0.12528499960899353,
1.7755659818649292,
0.0340999998152256,
-1.2905570268630981,
1.3077689409255981,
0.0469990000128746,
0.9747350215911865,
0.7895169854164124,
0.3... | [
-460860.6875
] | [
48.17318344116211,
-0.37251144647598267,
22.286996841430664,
2.450950860977173,
37.32967758178711,
-46.158790588378906,
-42.31704330444336,
26.4291934967041,
-1.482029676437378,
13.932680130004883,
-27.156118392944336,
-31.52775001525879,
21.378053665161133,
-0.8171967267990112,
-3.44504... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.8695930242538452,
2.0601189136505127,
1.6396000385284424,
-1.5784300565719604,
2.545722007751465,
-1.1825909614562988,
1.2818609476089478,
-1.0400580167770386,
0.5804920196533203,
1.4669580459594727,
-0.6201300024986267,
-0.7536960244178772,
0.07213100045919418,
-0.6055009961128235,
1... | [
-460871.5
] | [
28.596599578857422,
-9.101361274719238,
48.173770904541016,
37.19095993041992,
9.626890182495117,
-42.906795501708984,
-26.37331771850586,
3.145610809326172,
65.93156433105469,
-62.06285095214844,
5.351630687713623,
2.189811944961548,
33.16932678222656,
-36.41856384277344,
8.119456291198... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-3.186150074005127,
-0.08149400353431702,
0.19942599534988403,
-2.0231680870056152,
-1.551416039466858,
-1.9388129711151123,
1.0138499736785889,
1.2466739416122437,
0.7052170038223267,
1.5574300289154053,
0.6577879786491394,
-0.4883210062980652,
-0.023761000484228134,
0.506971001625061,
... | [
-460879.625
] | [
-14.299797058105469,
48.712677001953125,
32.792823791503906,
32.18208694458008,
-5.7532429695129395,
-41.812355041503906,
-18.13235092163086,
10.711345672607422,
28.217098236083984,
-24.856531143188477,
-21.02444839477539,
-14.144071578979492,
10.016687393188477,
-9.515708923339844,
-12.... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.36475300788879395,
2.817667007446289,
0.7031490206718445,
1.5476609468460083,
2.5616469383239746,
-1.8292770385742188,
-1.1718389987945557,
-1.0970460176467896,
0.9149969816207886,
0.2469090074300766,
-1.2765699625015259,
0.9609159827232361,
-1.3048510551452637,
-0.17111699283123016,
-... | [
-460871.1875
] | [
-10.25281810760498,
-0.38914260268211365,
37.048709869384766,
33.56328582763672,
-2.109189033508301,
-50.5570068359375,
45.58478927612305,
58.012271881103516,
-63.37272262573242,
29.44951820373535,
-31.182334899902344,
58.070682525634766,
-10.702058792114258,
-12.444927215576172,
-24.088... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
0.9567319750785828,
-1.5458489656448364,
1.1544840335845947,
1.557271957397461,
1.2881430387496948,
0.053001999855041504,
1.090088963508606,
-0.656017005443573,
-2.095834970474243,
-0.16265299916267395,
-1.0951780080795288,
1.1623400449752808,
-0.6162340044975281,
0.041645001620054245,
0... | [
-1676229.625
] | [
5.666715145111084,
10.785613059997559,
-10.405511856079102,
19.329730987548828,
6.3800835609436035,
-0.8152792453765869,
-27.68881607055664,
7.377981662750244,
5.769817352294922,
-24.82480239868164,
-56.64347839355469,
44.81438064575195,
-0.023824330419301987,
39.1800422668457,
-80.80430... |
[H:41][c:17]1[c:18]([c:22]([c:27]([c:23]([c:19]1[H:43])[H:47])[C:37]([H:65])([H:66])[C@@:38]([H:67])([C:13](=[O:4])[N:30]([H:50])[C:36]([H:62])([H:63])[H:64])[N:31]([H:51])[C:11](=[O:2])[C:33]([H:54])([H:55])[H:56])[H:46])[H:42].[H:44][c:20]1[c:24]([c:28]([c:25]([c:21]([c:26]1[C:12](=[O:3])[C:35]([H:60])([H:61])[S:9][C... | [
-2.98770809173584,
4.149487018585205,
-0.9221289753913879,
-3.948323965072632,
0.5394300222396851,
7.887368202209473,
2.7224810123443604,
1.0760589838027954,
-1.849797010421753,
0.1501840054988861,
0.3801240026950836,
4.919686794281006,
2.350825071334839,
-4.454739093780518,
-6.965865135... | [
-1851952
] | [
-6.65671443939209,
10.598182678222656,
8.758753776550293,
-5.871767044067383,
-2.224555253982544,
3.2522671222686768,
-4.879199504852295,
0.3193712532520294,
-36.60542297363281,
-11.730245590209961,
1.9749315977096558,
-7.802090644836426,
8.96291446685791,
35.971439361572266,
32.51150131... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.030517999082803726,
0.1625490039587021,
3.441711902618408,
1.037634015083313,
-1.9533360004425049,
1.8121670484542847,
0.381987988948822,
-0.16680100560188293,
-1.7094850540161133,
-1.050555944442749,
-0.14622899889945984,
-1.3942769765853882,
1.0747699737548828,
0.31345298886299133,
-... | [
-460879.21875
] | [
-29.604997634887695,
38.318843841552734,
20.786211013793945,
6.133678436279297,
-39.895538330078125,
-36.0155029296875,
-11.230935096740723,
20.781856536865234,
46.28970718383789,
18.931961059570312,
-13.173782348632812,
36.38734436035156,
-19.452037811279297,
-14.93624496459961,
-26.175... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.09818000346422195,
2.5498099327087402,
1.8186320066452026,
2.2876319885253906,
2.7797160148620605,
0.20276300609111786,
-1.1711210012435913,
-1.3446719646453857,
0.2642650008201599,
-1.0714609622955322,
-1.0302770137786865,
-1.1719059944152832,
-0.051649000495672226,
-0.7888399958610535,... | [
-460859.9375
] | [
-19.400619506835938,
-2.2982349395751953,
36.736053466796875,
22.23957633972168,
-13.52858829498291,
-3.273888349533081,
90.01699829101562,
38.1746826171875,
-6.164663791656494,
14.197277069091797,
56.85626983642578,
66.66991424560547,
-34.560359954833984,
-10.044528007507324,
-19.609567... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.3016650080680847,
-2.3709030151367188,
2.4009249210357666,
2.396404981613159,
-0.5870940089225769,
1.85145902633667,
-1.2892149686813354,
1.1513839960098267,
-0.47725799679756165,
0.06711199879646301,
1.385293960571289,
-0.9822310209274292,
-1.2919119596481323,
-0.10906700044870377,
0.... | [
-460875.625
] | [
-49.60838317871094,
16.989004135131836,
26.098360061645508,
-5.433319568634033,
53.74769973754883,
18.42341423034668,
-7.439919471740723,
6.460351943969727,
3.5763604640960693,
-27.670427322387695,
11.998907089233398,
-29.58965301513672,
11.56257438659668,
48.615318298339844,
-14.8290872... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
3.0455760955810547,
-1.0316139459609985,
0.7691720128059387,
0.8344730138778687,
-2.724315881729126,
1.3156369924545288,
-1.6757819652557373,
0.4937500059604645,
0.030700000002980232,
-0.7298280000686646,
1.5734670162200928,
0.15829400718212128,
-0.9869170188903809,
-0.6208950281143188,
... | [
-460881.375
] | [
30.129384994506836,
25.665029525756836,
-20.96942901611328,
-32.51218795776367,
-30.3979549407959,
0.9091938734054565,
15.649421691894531,
-20.781902313232422,
1.615707278251648,
28.348312377929688,
11.327640533447266,
-0.13452783226966858,
-22.286434173583984,
-9.681320190429688,
-11.01... |
[H:41][c:17]1[c:18]([c:22]([c:27]([c:23]([c:19]1[H:43])[H:47])[C:37]([H:65])([H:66])[C@@:38]([H:67])([C:13](=[O:4])[N:30]([H:50])[C:36]([H:62])([H:63])[H:64])[N:31]([H:51])[C:11](=[O:2])[C:33]([H:54])([H:55])[H:56])[H:46])[H:42].[H:44][c:20]1[c:24]([c:28]([c:25]([c:21]([c:26]1[C:12](=[O:3])[C:35]([H:60])([H:61])[S:9][C... | [
-2.989799976348877,
-4.032124996185303,
-2.0968620777130127,
2.6809229850769043,
3.7709310054779053,
-5.688628196716309,
-1.9575510025024414,
-0.29673099517822266,
4.972023010253906,
0.9879599809646606,
-0.5691909790039062,
-4.076327800750732,
5.076685905456543,
-1.039775013923645,
7.548... | [
-1851947.5
] | [
5.744076728820801,
-12.191051483154297,
-7.950688362121582,
-5.1085357666015625,
-6.645317554473877,
6.134108543395996,
25.329391479492188,
-12.055631637573242,
-5.6533637046813965,
2.71706223487854,
13.734310150146484,
1.8954780101776123,
-41.301185607910156,
-7.018457412719727,
-25.743... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.5849969983100891,
-0.709991991519928,
3.214884042739868,
1.4426929950714111,
1.7048790454864502,
1.9932960271835327,
-1.4165290594100952,
-0.2769390046596527,
-0.9162269830703735,
-0.5851969718933105,
0.7824010252952576,
-1.4119470119476318,
-0.7346460223197937,
-1.0643409490585327,
-0... | [
-460878.5625
] | [
-34.7935791015625,
-32.47930908203125,
14.266336441040039,
-11.262521743774414,
32.723182678222656,
-23.817060470581055,
6.498067855834961,
-26.148868560791016,
28.540672302246094,
25.83380699157715,
-1.9161077737808228,
13.57097339630127,
-10.813302993774414,
19.27625846862793,
-24.1258... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-2.132436990737915,
-2.7028648853302,
0.5697759985923767,
-2.4222309589385986,
-0.035305000841617584,
1.479675054550171,
1.0204039812088013,
1.4610830545425415,
0.02903600037097931,
0.6113799810409546,
0.9996629953384399,
-1.2980389595031738,
0.7172240018844604,
0.45483800768852234,
0.95... | [
-460877.40625
] | [
7.867555141448975,
-47.37721633911133,
-19.752765655517578,
2.5639359951019287,
45.87971878051758,
8.631314277648926,
-34.52422332763672,
-73.37898254394531,
21.271625518798828,
-10.714116096496582,
-15.867462158203125,
30.845476150512695,
11.17587947845459,
21.592069625854492,
-27.98271... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.6313719749450684,
-0.47850000858306885,
-2.175084114074707,
0.9046159982681274,
-1.4057929515838623,
-3.0534780025482178,
0.011761999689042568,
1.4109489917755127,
1.0085320472717285,
-0.6955450177192688,
0.261231005191803,
1.591810941696167,
0.747713029384613,
0.9552209973335266,
-0.... | [
-460879.03125
] | [
-28.888391494750977,
38.0650634765625,
15.439132690429688,
46.961429595947266,
9.855725288391113,
-11.876391410827637,
4.632198810577393,
-54.636714935302734,
-33.16341018676758,
10.993050575256348,
5.1146087646484375,
-35.21121597290039,
-6.961892604827881,
35.2117805480957,
29.82893753... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
3.095784902572632,
-1.088088035583496,
1.0981860160827637,
2.024043083190918,
-1.6975289583206177,
-1.4835729598999023,
-1.5237879753112793,
0.3173559904098511,
-0.8192740082740784,
-1.6776050329208374,
-0.06535600125789642,
0.5558220148086548,
-0.18941999971866608,
0.6325160264968872,
-... | [
-460881.875
] | [
-5.680355548858643,
0.6762725710868835,
42.79591369628906,
-30.260883331298828,
-16.779865264892578,
-17.756431579589844,
42.52988052368164,
8.402752876281738,
-3.2808609008789062,
42.41632080078125,
-1.8486037254333496,
14.579004287719727,
-25.288415908813477,
-7.260893821716309,
2.3997... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
1.5448180437088013,
-1.8932119607925415,
-0.607338011264801,
0.6286770105361938,
0.9298980236053467,
0.775767982006073,
0.2625249922275543,
0.23458600044250488,
-1.9430060386657715,
0.7854099869728088,
-2.152440071105957,
0.3276279866695404,
-0.3453589975833893,
-1.4248989820480347,
0.58... | [
-1676251.75
] | [
-11.933694839477539,
15.56705379486084,
23.468273162841797,
-31.43280792236328,
1.7403963804244995,
-13.704636573791504,
1.7706371545791626,
14.947375297546387,
-7.846902847290039,
29.266204833984375,
-34.16254425048828,
-49.68598556518555,
-17.272859573364258,
-27.327539443969727,
17.84... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
2.5842490196228027,
2.2906579971313477,
0.5651050209999084,
0.7864699959754944,
1.1245759725570679,
2.471642017364502,
-1.5641330480575562,
-0.20081299543380737,
-0.7072749733924866,
-1.0872989892959595,
-1.3311409950256348,
0.08292800188064575,
-0.5082510113716125,
0.6414920091629028,
-... | [
-460883.0625
] | [
36.33514404296875,
-0.5400466322898865,
-31.765180587768555,
-21.715662002563477,
-36.352542877197266,
30.77602767944336,
20.69601058959961,
3.6251747608184814,
13.3923921585083,
11.778026580810547,
1.0555775165557861,
-2.53841233253479,
-24.247806549072266,
17.56736946105957,
-16.604200... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
1.7969549894332886,
-2.320202112197876,
0.743818998336792,
1.118170976638794,
1.1257539987564087,
-0.16404999792575836,
0.9557430148124695,
-1.3765100240707397,
-1.947545051574707,
1.1710809469223022,
-1.7184619903564453,
1.6856039762496948,
0.2709769904613495,
-0.7717729806900024,
1.293... | [
-1676232.5
] | [
-27.09253692626953,
28.070600509643555,
66.80818176269531,
20.24814796447754,
15.549202919006348,
-2.701103448867798,
1.6542927026748657,
13.064318656921387,
17.286718368530273,
8.039913177490234,
-53.9471435546875,
-62.00037384033203,
4.181711196899414,
4.347496032714844,
4.705245494842... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
-1.5531009435653687,
-2.2337489128112793,
0.7001780271530151,
-0.5601279735565186,
0.10856399685144424,
2.0683600902557373,
1.696107029914856,
-0.9277120232582092,
0.32701998949050903,
-1.855139970779419,
-1.5960969924926758,
-0.28746700286865234,
-1.3445730209350586,
-0.29034098982810974,... | [
-1676255.5
] | [
1.952406883239746,
4.905106067657471,
6.627105712890625,
25.832653045654297,
8.3429594039917,
-40.89879608154297,
-20.715911865234375,
18.388214111328125,
-1.0755895376205444,
12.495565414428711,
-12.147205352783203,
-16.68524169921875,
13.871511459350586,
-13.633118629455566,
16.9938335... |
[H:26][c:15]1[c:14]([c:13]([n:6][c:12]([c:16]1[C:10]2=[C:11]([N:5]=[C:9]([S:7]2)[N:17]([H:27])[C:8](=[O:1])[C@:23]([H:38])([C:21]([H:33])([H:34])[H:35])[C:22]([H:36])([H:37])[C:20]([F:2])([F:3])[F:4])[C:19]([H:30])([H:31])[H:32])[H:24])[N:18]([H:28])[H:29])[H:25] | [
2.7501890659332275,
-0.6536070108413696,
-1.907384991645813,
2.736691951751709,
2.978071928024292,
-0.22707499563694,
3.5565669536590576,
4.1493330001831055,
-1.9474539756774902,
2.2314140796661377,
2.3270270824432373,
-2.2300219535827637,
0.25847598910331726,
0.42964598536491394,
1.2910... | [
-962931.4375
] | [
-22.74251937866211,
13.181401252746582,
32.82567596435547,
4.555362224578857,
21.106264114379883,
-19.149320602416992,
-25.5776309967041,
-12.31788444519043,
4.752593040466309,
-4.536808967590332,
33.00728225708008,
-2.9026966094970703,
-13.725119590759277,
-1.6739369630813599,
-41.53999... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-2.1858739852905273,
-2.4141581058502197,
1.4656829833984375,
-1.9527260065078735,
-1.8384720087051392,
-1.3028990030288696,
0.6147500276565552,
1.5213249921798706,
-0.751708984375,
1.6479840278625488,
0.5154399871826172,
-0.5184609889984131,
-0.5538120269775391,
1.0818450450897217,
-0.1... | [
-460877.15625
] | [
8.734692573547363,
-8.586901664733887,
41.05692672729492,
15.757816314697266,
7.4404778480529785,
-36.82029724121094,
-35.37339782714844,
-44.53962707519531,
21.19002914428711,
-26.07845687866211,
-11.371131896972656,
23.29538345336914,
11.505215644836426,
16.85337257385254,
-7.113972663... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
2.993803024291992,
-1.595136046409607,
0.6269810199737549,
2.6817100048065186,
0.19498999416828156,
-1.4535839557647705,
-1.3718459606170654,
0.948648989200592,
-0.5590000152587891,
-1.7613589763641357,
-0.4795610010623932,
-0.2404640018939972,
-0.07145299762487411,
1.1807910203933716,
-... | [
-460847.75
] | [
-8.863531112670898,
-55.58855056762695,
23.291765213012695,
-24.26848030090332,
-0.3036745488643646,
-33.9428596496582,
60.571083068847656,
-4.4543352127075195,
39.887142181396484,
-70.50057983398438,
65.258544921875,
-67.2923583984375,
-66.43828582763672,
43.449188232421875,
-23.3324985... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.9041869640350342,
0.27260899543762207,
2.574186086654663,
-0.029903000220656395,
-2.068319082260132,
2.221548080444336,
0.3308570086956024,
-0.5392559766769409,
-1.5492980480194092,
-0.39759400486946106,
0.5945109724998474,
-1.5156610012054443,
0.9275079965591431,
-0.6966249942779541,
... | [
-460875.96875
] | [
3.503485679626465,
46.783935546875,
16.278627395629883,
34.39863204956055,
13.930702209472656,
3.58262038230896,
55.055992126464844,
-85.88834381103516,
44.96234893798828,
-20.081634521484375,
105.41607666015625,
43.484127044677734,
-29.81546974182129,
-17.675851821899414,
-48.1099281311... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.3893189430236816,
-1.3747049570083618,
-2.938230037689209,
1.3969670534133911,
-1.2274500131607056,
-2.4172780513763428,
0.5251929759979248,
0.03586500138044357,
1.700971007347107,
0.5411509871482849,
1.3588340282440186,
1.0500270128250122,
-0.05645100027322769,
-0.8966370224952698,
0... | [
-460878.375
] | [
-40.015926361083984,
5.84764289855957,
2.081951856613159,
36.66373062133789,
6.933526515960693,
9.598860740661621,
1.9497755765914917,
-9.048028945922852,
-31.937421798706055,
-11.17009162902832,
-29.36686134338379,
-1.0457968711853027,
0.6423343420028687,
33.69074630737305,
18.502967834... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
1.8776689767837524,
2.2817599773406982,
-1.1427379846572876,
2.2797598838806152,
1.5435800552368164,
1.5921260118484497,
-0.4775879979133606,
-1.6133300065994263,
0.3725529909133911,
-0.7602499723434448,
-1.1895860433578491,
-0.9869139790534973,
-0.26776400208473206,
-0.5042340159416199,
... | [
-460878.9375
] | [
-9.274833679199219,
-0.24821250140666962,
-44.581443786621094,
-1.7271044254302979,
-23.738088607788086,
35.008182525634766,
-6.225609302520752,
11.85678482055664,
4.426253795623779,
29.784223556518555,
19.615306854248047,
-10.931567192077637,
1.9447358846664429,
-14.589214324951172,
18.... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
3.3116869926452637,
0.1478620022535324,
-1.2782670259475708,
1.1113970279693604,
-1.3967020511627197,
-2.2600200176239014,
-1.5331820249557495,
-0.4992310106754303,
0.6688920259475708,
-1.527521014213562,
0.8429099917411804,
0.16005900502204895,
-0.24325400590896606,
-0.954541027545929,
... | [
-460881.8125
] | [
28.024009704589844,
11.651349067687988,
25.85125160217285,
-28.871461868286133,
-24.50569725036621,
3.2336106300354004,
3.3524086475372314,
-16.099422454833984,
5.284361362457275,
24.607498168945312,
-12.726114273071289,
-5.4847307205200195,
-16.290708541870117,
-25.690086364746094,
11.6... |
[H:24][c:9]1[c:7]([n:4][c:8]([c:10]([c:11]1[N:12]([H:25])[H:26])[Br:3])[H:23])[H:22].[H:44][C@@:21]([C:6](=[O:2])[N:13]([H:27])[C:16]([H:32])([H:33])[H:34])([C@@:20]([H:43])([C:18]([H:38])([H:39])[H:40])[C:19]([H:41])([H:42])[C:17]([H:35])([H:36])[H:37])[N:14]([H:28])[C:5](=[O:1])[C:15]([H:29])([H:30])[H:31] | [
-1.679440975189209,
-3.013559103012085,
-2.721057891845703,
-2.1508119106292725,
0.2579759955406189,
-0.32866498827934265,
-0.8331170082092285,
3.382991075515747,
2.6062190532684326,
1.109315037727356,
3.0406949520111084,
-1.0558589696884155,
-0.865572988986969,
-2.1019771099090576,
-2.8... | [
-2190534
] | [
-1.4234619140625,
1.3304367065429688,
9.217124938964844,
9.477761268615723,
0.3354972302913666,
-1.387009859085083,
8.254948616027832,
1.9620192050933838,
-10.54524040222168,
-3.7239925861358643,
-1.7531628608703613,
2.6546406745910645,
-18.738615036010742,
-20.99945068359375,
-23.775732... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.4071630239486694,
1.8460570573806763,
-1.8135039806365967,
1.3966389894485474,
1.6004430055618286,
-2.361720085144043,
-0.7302449941635132,
-0.3536520004272461,
1.5249019861221313,
0.6804320216178894,
-0.17035700380802155,
1.4911999702453613,
-1.1427409648895264,
-0.5301089882850647,
... | [
-460882.125
] | [
-38.147796630859375,
7.1387434005737305,
30.743263244628906,
45.52922058105469,
-0.6081637144088745,
12.202733039855957,
-27.812374114990234,
9.731212615966797,
-18.25680160522461,
35.03178024291992,
-8.3601713180542,
-13.429570198059082,
-22.175777435302734,
-0.8783257603645325,
9.14683... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
0.5183690190315247,
-2.207494020462036,
1.6025880575180054,
0.8122940063476562,
0.6508619785308838,
0.6885809898376465,
1.098526954650879,
-1.399817943572998,
-1.428663969039917,
-0.5770419836044312,
-1.8354339599609375,
1.858962059020996,
-1.137444019317627,
-1.0104130506515503,
0.92779... | [
-1676240.25
] | [
49.22115707397461,
-51.93427276611328,
-12.816123962402344,
-2.3103482723236084,
-1.1509958505630493,
-19.18804931640625,
0.4108442962169647,
18.58574867248535,
1.0832439661026,
-22.51784896850586,
40.6183967590332,
41.34096145629883,
-32.00384521484375,
28.333608627319336,
-35.757797241... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
-0.7897840142250061,
-2.805310010910034,
0.8982290029525757,
0.4150640070438385,
-0.4930109977722168,
2.1443541049957275,
1.5078320503234863,
-1.092771053314209,
-0.5994910001754761,
-1.5497360229492188,
-2.0424959659576416,
0.3153130114078522,
-1.4713720083236694,
-0.682121992111206,
0.... | [
-1676236.5
] | [
-16.664785385131836,
13.841301918029785,
14.87673282623291,
13.728111267089844,
0.9339929819107056,
-15.434617042541504,
4.522201061248779,
3.4360005855560303,
9.888618469238281,
36.041664123535156,
-70.18360137939453,
-17.664663314819336,
36.166053771972656,
9.595293998718262,
4.3142137... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
2.375791072845459,
-2.444614887237549,
-0.2859100103378296,
0.9818959832191467,
-1.1352119445800781,
-2.450500011444092,
-1.2192410230636597,
1.2451900243759155,
-0.16336999833583832,
-1.5534770488739014,
0.12839899957180023,
0.7398130297660828,
0.12392500042915344,
1.1786459684371948,
-... | [
-460883.9375
] | [
-2.4719460010528564,
-15.225708961486816,
36.4655647277832,
-34.57631301879883,
12.402237892150879,
-11.476114273071289,
13.361509323120117,
-31.086231231689453,
7.806159019470215,
23.782291412353516,
1.5053203105926514,
-10.57914924621582,
-0.7313859462738037,
31.44338607788086,
-21.426... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
2.8196730613708496,
1.913714051246643,
-0.23698699474334717,
0.6547470092773438,
2.2895359992980957,
1.6941989660263062,
-1.622033953666687,
-0.7260929942131042,
-0.17659999430179596,
-0.6784200072288513,
-1.6468720436096191,
0.24809500575065613,
-0.9554489850997925,
0.4331119954586029,
... | [
-460864.5
] | [
44.61690902709961,
-29.981815338134766,
-34.261863708496094,
-25.14945411682129,
-20.50347328186035,
22.471864700317383,
-29.608821868896484,
101.84300231933594,
-19.41039276123047,
16.382232666015625,
-22.87678337097168,
38.7161750793457,
-43.841087341308594,
-10.512356758117676,
-5.155... |
[H:24][c:10]1[c:9]([c:8]([n:4][c:7]([c:11]1[N:12]([H:25])[H:26])[H:22])[Br:3])[H:23].[H:44][C@@:21]([C:6](=[O:2])[N:13]([H:27])[C:16]([H:32])([H:33])[H:34])([C@@:20]([H:43])([C:18]([H:38])([H:39])[H:40])[C:19]([H:41])([H:42])[C:17]([H:35])([H:36])[H:37])[N:14]([H:28])[C:5](=[O:1])[C:15]([H:29])([H:30])[H:31] | [
0.43163400888442993,
-2.707226037979126,
3.824146032333374,
1.3369970321655273,
-2.2374379634857178,
-0.5864049792289734,
-4.499568939208984,
3.876913070678711,
-6.941740036010742,
-3.69583797454834,
3.6776609420776367,
-4.249349117279053,
-0.634119987487793,
-2.249105930328369,
3.440643... | [
-2190525.25
] | [
10.744474411010742,
-1.5946376323699951,
-1.1348271369934082,
-2.0614099502563477,
9.874550819396973,
4.581855773925781,
3.6277716159820557,
-0.9528890252113342,
8.453557014465332,
15.450053215026855,
-5.7793869972229,
-13.269561767578125,
0.7075936198234558,
-10.228713035583496,
20.4955... |
[H:38][c:17]1[c:18]([c:20]([c:22]2[c:21]([c:19]1[H:40])[C:16](=[C:12]([N:23]2[H:42])[H:37])[C:34]([H:61])([H:62])[C@@:35]([H:63])([C:10](=[O:3])[N:24]([H:43])[C:31]([H:55])([H:56])[H:57])[N:27]([H:46])[C:8](=[O:1])[C:28]([H:47])([H:48])[H:49])[H:41])[H:39].[H:58][C@@:32]1([C:15]2=[C:13]([N:25]([C:33]([N:26]1[H:45])([H:... | [
3.475860118865967,
2.3538460731506348,
-0.3270300030708313,
1.832203984260559,
1.3057739734649658,
-2.7637739181518555,
-0.6741660237312317,
4.822391986846924,
0.42063501477241516,
-3.4019010066986084,
0.5211700201034546,
-2.2950479984283447,
3.6191229820251465,
0.0045540002174675465,
-2... | [
-1709707.625
] | [
-3.6184451580047607,
-11.227249145507812,
2.4687156677246094,
35.695472717285156,
-31.278268814086914,
12.608116149902344,
11.477157592773438,
-1.4279727935791016,
1.045026183128357,
-4.175100326538086,
-15.41981315612793,
3.2986316680908203,
-23.24735450744629,
11.028403282165527,
-3.37... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-2.813570976257324,
-1.8308709859848022,
-0.2466679960489273,
-0.33290499448776245,
-2.9733240604400635,
-1.1898000240325928,
0.1658650040626526,
1.6781200170516968,
-0.39463499188423157,
1.5275919437408447,
1.1358840465545654,
-0.08620599657297134,
-0.7596619725227356,
0.7441400289535522,... | [
-460862.46875
] | [
-18.470979690551758,
26.270164489746094,
11.44451904296875,
51.50835418701172,
-12.399364471435547,
-22.792482376098633,
-12.280413627624512,
-21.110071182250977,
24.712833404541016,
-123.03564453125,
-91.03297424316406,
2.7154815196990967,
-14.939547538757324,
41.11566162109375,
-16.067... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-2.8736228942871094,
1.786708950996399,
0.48354199528694153,
-1.8144140243530273,
-0.07659699767827988,
2.3283510208129883,
1.4917370080947876,
-0.9346579909324646,
0.025971999391913414,
0.6289600133895874,
-1.1611000299453735,
-1.1478339433670044,
1.0354750156402588,
0.18085800111293793,
... | [
-460877.84375
] | [
-17.673641204833984,
20.672286987304688,
-44.68113327026367,
14.297017097473145,
-41.67452621459961,
17.586593627929688,
-24.51415252685547,
12.857733726501465,
10.481943130493164,
-7.25222635269165,
34.12358856201172,
29.131498336791992,
18.255311965942383,
-24.21268653869629,
-3.687440... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
0.6721159815788269,
2.683804988861084,
0.8782410025596619,
0.6465920209884644,
2.6744229793548584,
-1.9783060550689697,
-0.47487300634384155,
-1.1896640062332153,
1.2143640518188477,
0.7134619951248169,
-1.4766980409622192,
0.4238870143890381,
-1.1525050401687622,
-0.20609299838542938,
0... | [
-460881.71875
] | [
11.96285343170166,
-7.81925630569458,
48.20233154296875,
4.853431701660156,
-18.04654884338379,
-39.47331619262695,
-4.9801530838012695,
5.335320949554443,
-17.87615394592285,
3.778498888015747,
19.080974578857422,
6.200454235076904,
-25.922266006469727,
22.33594512939453,
-4.93632411956... |
[H:26][c:15]1[c:14]([c:13]([n:6][c:12]([c:16]1[C:10]2=[C:11]([N:5]=[C:9]([S:7]2)[N:17]([H:27])[C:8](=[O:1])[C@:23]([H:38])([C:21]([H:33])([H:34])[H:35])[C:22]([H:36])([H:37])[C:20]([F:2])([F:3])[F:4])[C:19]([H:30])([H:31])[H:32])[H:24])[N:18]([H:28])[H:29])[H:25] | [
-0.06376300007104874,
2.775268077850342,
-0.7255679965019226,
-5.39539098739624,
2.880234956741333,
-1.44194495677948,
-3.623138904571533,
2.061790943145752,
-0.42660000920295715,
-4.137411117553711,
1.4345430135726929,
-2.50073504447937,
-0.7568960189819336,
-1.1033060550689697,
-0.9246... | [
-962937.875
] | [
32.798500061035156,
38.72628402709961,
33.81611633300781,
-16.437522888183594,
-8.615718841552734,
-1.0023187398910522,
-28.242401123046875,
-21.817779541015625,
-9.990705490112305,
0.1681043654680252,
20.92400360107422,
13.438346862792969,
22.59516143798828,
-126.53709411621094,
13.1257... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-0.35405999422073364,
2.4353320598602295,
1.586068034172058,
-2.0097920894622803,
2.8695759773254395,
-0.6750839948654175,
0.596222996711731,
-1.4532649517059326,
0.7956349849700928,
1.453982949256897,
-1.0053130388259888,
-0.3067210018634796,
-0.5983880162239075,
-0.7971090078353882,
0.... | [
-460881.8125
] | [
24.686573028564453,
-10.891704559326172,
21.652841567993164,
-17.49494743347168,
0.43501371145248413,
-34.411563873291016,
-2.3183608055114746,
19.67959213256836,
-21.092384338378906,
-22.592517852783203,
30.627044677734375,
-12.120122909545898,
10.78562068939209,
1.6391509771347046,
-10... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
1.6048530340194702,
1.2488479614257812,
-2.2279040813446045,
0.4780299961566925,
2.790498971939087,
-0.19659900665283203,
-0.9480640292167664,
-1.1954920291900635,
-0.4522620141506195,
-1.4767860174179077,
-0.36899301409721375,
0.6723960041999817,
0.39503899216651917,
-1.0612449645996094,
... | [
-460874.9375
] | [
3.8369932174682617,
-27.09746742248535,
-46.99150085449219,
-35.774658203125,
25.53076171875,
27.0045166015625,
-7.537765026092529,
27.460283279418945,
18.050874710083008,
26.64964485168457,
19.61992073059082,
18.094589233398438,
6.356532096862793,
-15.682939529418945,
-15.72815608978271... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
1.943107008934021,
-2.233030080795288,
-0.820065975189209,
-0.7774239778518677,
-2.861166000366211,
-1.4409300088882446,
-0.6167410016059875,
1.567152976989746,
-0.3163760006427765,
0.5902180075645447,
1.5901219844818115,
0.4823499917984009,
-1.1377389430999756,
0.30826398730278015,
-0.3... | [
-460878.8125
] | [
42.154144287109375,
27.111501693725586,
-1.4772757291793823,
-43.598026275634766,
12.06026840209961,
-13.503922462463379,
-8.215579986572266,
-10.016744613647461,
2.3232369422912598,
7.308413028717041,
-42.75250244140625,
-0.13826791942119598,
1.3718847036361694,
22.944217681884766,
7.34... |
[H:47][c:21]1[c:23]([c:29]([c:24]([c:22]([c:28]1[C:12](=[O:2])[O:8][H:41])[H:48])[H:50])[C:36]([H:62])([H:63])[N:33]([H:55])[S:39](=[O:5])(=[O:6])[C:18]2=[C:17]([S:10][C:15](=[C:16]2[H:44])[H:43])[C:11](=[O:1])[O:7][H:40])[H:49].[H:51][c:25]1[c:19]([c:27]([c:20]([c:26]([c:30]1[C:37]([H:64])([H:65])[C@@:38]([H:66])([C:1... | [
0.7065489888191223,
0.08031199872493744,
-7.096864223480225,
6.745326995849609,
-0.2847299873828888,
2.37165904045105,
-5.265476226806641,
-0.2840940058231354,
2.2944369316101074,
-1.2389830350875854,
-3.7436769008636475,
1.6653939485549927,
-1.1649069786071777,
0.7413330078125,
-2.69845... | [
-1635732.125
] | [
-4.63815975189209,
-2.228983163833618,
19.91710090637207,
-19.334787368774414,
6.016481399536133,
16.618494033813477,
-7.356985569000244,
5.296708106994629,
-1.4667065143585205,
1.4447557926177979,
10.469204902648926,
-8.824268341064453,
42.91658401489258,
18.8941650390625,
-21.814840316... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
1.8346339464187622,
-1.0874379873275757,
0.8330540060997009,
1.3676459789276123,
1.6548789739608765,
-0.7097910046577454,
-0.14194799959659576,
-0.48322799801826477,
-2.192821979522705,
0.7018889784812927,
-0.9577839970588684,
1.1213270425796509,
0.004461999982595444,
0.1801539957523346,
... | [
-1676214.25
] | [
62.1684455871582,
-4.79150915145874,
-37.19643020629883,
-10.33404541015625,
-17.020584106445312,
-6.707301616668701,
-9.981335639953613,
19.554529190063477,
-8.93254566192627,
-53.79072952270508,
-34.32112121582031,
63.69655990600586,
-15.114691734313965,
28.34437370300293,
-66.63774871... |
[H:40][c:18]1[c:16]([c:20]([c:17]([c:19]([c:21]1[C:29]([H:56])([H:57])[N:25]([H:46])[S:34](=[O:5])(=[O:6])[C:15]2=[C:13]([C:12](=[C:14]([S:9]2)[S:33](=[O:3])(=[O:4])[N:24]([H:44])[H:45])[H:36])[H:37])[H:41])[H:39])[O:7][C:26]([H:47])([H:48])[H:49])[H:38].[H:61][C@@:31]([C:11](=[O:2])[N:22]([H:42])[C:28]([H:53])([H:54])... | [
0.9701870083808899,
-5.690552234649658,
2.1328749656677246,
2.275831937789917,
-1.0326859951019287,
1.603484034538269,
-5.642642021179199,
-2.5390779972076416,
1.5404659509658813,
-3.598038911819458,
-2.4610750675201416,
2.9083449840545654,
-4.170066833496094,
2.1242311000823975,
-2.7874... | [
-1729593
] | [
4.324468612670898,
3.3548145294189453,
-5.903108596801758,
-10.008513450622559,
2.7529404163360596,
1.3504165410995483,
31.740381240844727,
24.97405433654785,
-12.591167449951172,
-1.1093165874481201,
5.327798843383789,
-43.621429443359375,
41.24508285522461,
-12.736227989196777,
30.0883... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
2.4668080806732178,
-1.4247490167617798,
1.0573689937591553,
2.343050003051758,
-2.1116180419921875,
-1.6800309419631958,
-0.8088750243186951,
1.5947699546813965,
-0.1827010065317154,
-0.9066269993782043,
1.0007319450378418,
1.091209053993225,
-0.13542300462722778,
0.7052109837532043,
-0... | [
-460870.53125
] | [
5.550562858581543,
47.44059753417969,
8.714377403259277,
8.489224433898926,
33.77706527709961,
-37.22263717651367,
61.11896514892578,
-19.69315528869629,
-23.670488357543945,
-27.395421981811523,
-4.8774003982543945,
15.17098331451416,
-32.106021881103516,
28.710025787353516,
-12.5844364... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-2.539038896560669,
1.1793889999389648,
-0.4814020097255707,
-0.7830920219421387,
3.359160900115967,
-0.5861570239067078,
0.46708598732948303,
-1.2988979816436768,
1.105334997177124,
0.01939000003039837,
-1.6425169706344604,
-0.22653700411319733,
0.7902780175209045,
0.050645001232624054,
... | [
-460876.09375
] | [
-25.162677764892578,
-32.15930938720703,
-19.720394134521484,
28.464853286743164,
26.075380325317383,
-22.484882354736328,
-15.829132080078125,
32.977081298828125,
7.920377254486084,
20.59531593322754,
-49.66960525512695,
4.163337230682373,
-22.94208335876465,
-1.8100147247314453,
-13.76... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-1.195425033569336,
2.9079039096832275,
0.3512110114097595,
-1.9592479467391968,
1.4723080396652222,
-2.1403610706329346,
0.7305120229721069,
-0.9109709858894348,
1.354936957359314,
-0.02924400009214878,
-1.6910769939422607,
0.44760000705718994,
0.9109699726104736,
0.3733200132846832,
0.... | [
-460883.25
] | [
-3.5961387157440186,
-17.527523040771484,
41.864479064941406,
-3.040059804916382,
-37.88694381713867,
8.644916534423828,
-3.4563114643096924,
64.35697937011719,
-38.586708068847656,
-21.875289916992188,
17.994970321655273,
-43.74081802368164,
25.441347122192383,
-18.712844848632812,
32.1... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
1.2784260511398315,
-0.7423650026321411,
2.3957130908966064,
1.0437719821929932,
2.054111957550049,
2.367384910583496,
-0.5284940004348755,
-1.3653500080108643,
-0.8337780237197876,
-1.4869970083236694,
-0.34460699558258057,
-0.6347290277481079,
0.7021539807319641,
-0.7851899862289429,
-... | [
-460866.21875
] | [
12.764861106872559,
-24.901865005493164,
-5.889352798461914,
10.096833229064941,
58.476158142089844,
0.02067478932440281,
41.51868438720703,
23.930837631225586,
34.169620513916016,
1.8359509706497192,
36.886966705322266,
-31.864999771118164,
1.6617834568023682,
-79.95015716552734,
-21.89... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
1.5923709869384766,
-1.1168960332870483,
2.163464069366455,
1.9689580202102661,
0.6978570222854614,
-0.3982410132884979,
0.8156890273094177,
-2.108820915222168,
-0.7931050062179565,
0.619055986404419,
-0.41186898946762085,
2.275146007537842,
0.1426600068807602,
0.36756598949432373,
1.273... | [
-1676233
] | [
22.793537139892578,
-0.9768568277359009,
-0.4045025408267975,
-20.323984146118164,
-15.510433197021484,
-20.228071212768555,
29.54997444152832,
46.095619201660156,
8.890631675720215,
-20.2396297454834,
-36.7669563293457,
28.447359085083008,
-35.22511672973633,
6.6723504066467285,
-39.267... |
[H:15][C:7]([H:16])([H:17])[C:4](=[O:1])[N:5]([H:11])[P@:10](=[O:2])([C:9]([H:21])([H:22])[C:8]([H:18])([H:19])[H:20])[S:3][C:6]([H:12])([H:13])[H:14].[H:24][O:23][H:25].[H:27][O:26][H:28].[H:30][O:29][H:31].[H:33][O:32][H:34].[H:36][O:35][H:37].[H:39][O:38][H:40].[H:42][O:41][H:43].[H:45][O:44][H:46].[H:48][O:47][H:49... | [
-0.8124470114707947,
-2.1132240295410156,
2.1157279014587402,
0.6033989787101746,
0.35464900732040405,
1.589171051979065,
1.532112956047058,
-1.2119100093841553,
-0.7409440279006958,
-1.515552043914795,
-1.7865400314331055,
1.166247010231018,
-1.2860380411148071,
-0.7717499732971191,
0.2... | [
-1676257.875
] | [
21.569799423217773,
14.576581001281738,
-44.70024871826172,
3.3361878395080566,
-1.455731749534607,
-50.395172119140625,
6.887501239776611,
14.517023086547852,
1.1771087646484375,
-32.56918716430664,
-15.045496940612793,
47.35109329223633,
35.04377746582031,
-1.6683956384658813,
-12.5957... |
[H:9][C:3]1=[C:5]([C:8]([C:6](=[C:4]1[H:10])[H:12])([H:13])[P:7]([F:1])[F:2])[H:11] | [
-0.9831330180168152,
2.4780149459838867,
-1.1586110591888428,
1.1821730136871338,
1.5306520462036133,
-2.732642889022827,
-0.5215029716491699,
-0.20821799337863922,
1.5158339738845825,
0.755075991153717,
-0.7494530081748962,
1.3758549690246582,
-1.1160290241241455,
-0.08338700234889984,
... | [
-460873.75
] | [
-43.222434997558594,
30.64807891845703,
37.251609802246094,
27.086145401000977,
-19.588424682617188,
-7.696919918060303,
-50.398338317871094,
5.359047889709473,
32.96857452392578,
16.886253356933594,
7.039639472961426,
-71.44837188720703,
-11.881871223449707,
17.566139221191406,
-19.9286... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
2.5700249671936035,
-1.7959280014038086,
-1.017825961112976,
4.8022661209106445,
-0.7662310004234314,
2.46561598777771,
1.0518989562988281,
2.4872169494628906,
1.4424649477005005,
2.333678960800171,
1.1585010290145874,
2.8034820556640625,
-1.8744419813156128,
-1.4184919595718384,
2.60278... | [
-727867.3125
] | [
-22.158693313598633,
49.80543899536133,
-45.17916488647461,
57.933345794677734,
-42.98506546020508,
151.63626098632812,
67.77426147460938,
-33.57196044921875,
23.295339584350586,
-32.980411529541016,
36.39134216308594,
-18.553726196289062,
-66.71749114990234,
-40.60857391357422,
24.47259... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-1.6617519855499268,
-0.5568940043449402,
1.0041669607162476,
-3.636061906814575,
3.236876964569092,
0.5325779914855957,
-0.1623300015926361,
2.431610107421875,
4.639770030975342,
-2.2634289264678955,
2.961822986602783,
4.039462089538574,
2.7008159160614014,
1.39506196975708,
-1.87988102... | [
-727920.9375
] | [
17.83536720275879,
-10.216609954833984,
7.848315238952637,
18.38456916809082,
-3.3024203777313232,
20.50838279724121,
-21.821250915527344,
8.938193321228027,
-18.14381217956543,
1.399810791015625,
4.786421775817871,
-10.233774185180664,
-15.529793739318848,
7.147497177124023,
-9.88231849... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
1.800521969795227,
1.405140995979309,
3.1374800205230713,
2.5396881103515625,
5.395330905914307,
1.3283699750900269,
0.9032790064811707,
2.105107069015503,
-0.7847300171852112,
-0.7174440026283264,
3.3527379035949707,
-1.7627819776535034,
2.0136749744415283,
-2.634021043777466,
1.9948049... | [
-727886.3125
] | [
-24.94757843017578,
-29.09303092956543,
-13.176966667175293,
-61.35642623901367,
-48.98225021362305,
30.16933250427246,
-14.658863067626953,
1.3927350044250488,
-36.389244079589844,
32.24064636230469,
-24.024803161621094,
25.224815368652344,
-39.85651779174805,
-18.59843635559082,
-13.29... |
[H:42][C@@:22]([C:12](=[O:5])[N:13]([H:24])[C:18]([H:33])([H:34])[H:35])([C:21]([H:40])([H:41])[C:20]([H:38])([H:39])[C:11](=[O:6])[O-:4])[N:15]([H:26])[C:9](=[O:2])[C:17]([H:30])([H:31])[H:32].[H:27][C:16]([H:28])([H:29])[C:8](=[O:1])[N:14]([H:25])[C:19]([H:36])([H:37])[C:10](=[O:3])[O:7][H:23] | [
0.45511698722839355,
-4.8843607902526855,
0.08163999766111374,
-0.7788019776344299,
1.125285029411316,
-4.1356658935546875,
-0.6659529805183411,
-5.874557018280029,
4.875086784362793,
0.03984399884939194,
-1.0447449684143066,
1.9998559951782227,
-0.28946200013160706,
4.4083781242370605,
... | [
-728150.875
] | [
-2.414004325866699,
-4.7100419998168945,
-4.345661640167236,
-2.664886236190796,
-8.364273071289062,
-10.341221809387207,
23.644493103027344,
17.6426944732666,
-3.1714725494384766,
13.610597610473633,
1.5012695789337158,
8.822513580322266,
-9.573028564453125,
-8.81850528717041,
-5.761626... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
1.8771899938583374,
-0.49797698855400085,
0.482369989156723,
4.7552690505981445,
-0.08923599869012833,
-2.7450380325317383,
3.951616048812866,
2.6399710178375244,
0.5455909967422485,
4.403848171234131,
4.0807271003723145,
-1.1953359842300415,
0.8153899908065796,
-1.2598119974136353,
3.64... | [
-727916.8125
] | [
-30.77112579345703,
-17.190155029296875,
39.43764877319336,
0.42006880044937134,
4.165770530700684,
5.257327079772949,
12.43012809753418,
17.845319747924805,
-26.710147857666016,
-10.060944557189941,
-31.633710861206055,
28.384946823120117,
-13.378639221191406,
-14.325722694396973,
-11.2... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-0.4204240143299103,
0.3180580139160156,
-1.455909013748169,
-2.5937840938568115,
3.9377241134643555,
-1.9664510488510132,
-5.071640968322754,
1.475113034248352,
0.43922799825668335,
-4.0583038330078125,
-0.10050799697637558,
1.528210997581482,
5.145277976989746,
0.5217390060424805,
0.46... | [
-727866.3125
] | [
34.883365631103516,
-49.445709228515625,
-8.001633644104004,
-19.81502342224121,
-21.536779403686523,
-1.1277738809585571,
71.4629898071289,
3.349608898162842,
4.279031753540039,
36.905921936035156,
-33.89904022216797,
21.11960220336914,
11.767742156982422,
6.557261943817139,
-97.4795837... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-0.6276869773864746,
-2.3296871185302734,
0.8731629848480225,
-1.0539449453353882,
-2.7702879905700684,
-3.489535093307495,
1.3042030334472656,
0.4043219983577728,
-1.5860999822616577,
0.3492879867553711,
1.3678070306777954,
-3.353621006011963,
2.8405210971832275,
3.549546957015991,
0.54... | [
-727887.375
] | [
8.671008110046387,
12.68210506439209,
-31.429601669311523,
4.857996940612793,
17.081310272216797,
1.2795993089675903,
-20.19704818725586,
25.60101318359375,
-26.39405059814453,
-5.135514736175537,
19.910400390625,
-6.359156131744385,
-12.954748153686523,
-29.906837463378906,
9.7784786224... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-1.4769320487976074,
-0.859516978263855,
0.6853449940681458,
-3.6375648975372314,
2.113718032836914,
-1.8112449645996094,
-3.050935983657837,
2.2128190994262695,
2.4965500831604004,
-2.9814579486846924,
4.430543899536133,
1.8220069408416748,
3.109891891479492,
1.6267980337142944,
-0.7257... | [
-727883.625
] | [
2.3004727363586426,
-40.81700897216797,
-2.3368892669677734,
9.508620262145996,
10.4295015335083,
37.762535095214844,
15.966503143310547,
47.282569885253906,
-12.327557563781738,
11.477078437805176,
-47.335182189941406,
3.4167215824127197,
13.829656600952148,
-33.50364685058594,
-17.7178... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-0.2706269919872284,
2.979940891265869,
-0.0845239982008934,
-1.9702249765396118,
1.7629369497299194,
-3.863245964050293,
-0.8130300045013428,
-0.8063129782676697,
-1.1112780570983887,
0.39097699522972107,
-1.9561020135879517,
-2.638947010040283,
-0.08647099882364273,
1.2246849536895752,
... | [
-727886.9375
] | [
-3.43013072013855,
31.30974578857422,
51.78173065185547,
2.170583724975586,
-13.367572784423828,
-29.941572189331055,
24.52341651916504,
-21.857128143310547,
-23.787031173706055,
29.349275588989258,
7.7133307456970215,
-51.074012756347656,
-6.766789436340332,
25.458669662475586,
-61.5395... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-0.6794670224189758,
3.1052498817443848,
0.5852770209312439,
-1.8479830026626587,
2.680814027786255,
-3.6921699047088623,
0.41200798749923706,
-0.5917180180549622,
-1.2162909507751465,
-0.7428449988365173,
-0.205377995967865,
-3.125190019607544,
-0.6703870296478271,
0.3110170066356659,
4... | [
-727920.1875
] | [
5.886247158050537,
-5.369211673736572,
-14.730464935302734,
1.2944730520248413,
17.68065643310547,
-6.064828395843506,
-19.870567321777344,
-18.659029006958008,
-7.070385456085205,
30.497901916503906,
-2.253671884536743,
42.262916564941406,
-21.19647216796875,
-16.503616333007812,
11.904... |
[H:24][C:9](=[O:2])[C:18]([H:35])([H:36])[C@:20]([H:39])([C:11](=[O:4])[O:7][H:23])[N:14]([H:26])[H:27].[H:42][C@@:22]([C:12](=[O:5])[N:13]([H:25])[C:17]([H:32])([H:33])[H:34])([C:21]([H:40])([H:41])[C:19]([H:37])([H:38])[C:10](=[O:3])[O-:6])[N:15]([H:28])[C:8](=[O:1])[C:16]([H:29])([H:30])[H:31] | [
0.1876469999551773,
-3.830749034881592,
2.9361019134521484,
0.7934389710426331,
6.166377067565918,
-3.7433059215545654,
0.7505670189857483,
0.7032340168952942,
-0.4318409860134125,
1.9673140048980713,
0.6566309928894043,
-4.738452911376953,
-1.842345952987671,
0.16526199877262115,
3.2260... | [
-728132.5
] | [
-10.508590698242188,
-4.885379791259766,
-1.9748201370239258,
-4.7966437339782715,
-22.171907424926758,
11.47892951965332,
2.7569568157196045,
-15.801663398742676,
15.378148078918457,
-30.14045524597168,
10.093180656433105,
-4.583957195281982,
3.3258888721466064,
-4.690672874450684,
-6.7... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.17884500324726105,
-2.0430490970611572,
-0.4914340078830719,
2.4582901000976562,
-2.120358943939209,
-4.221240043640137,
-1.679250955581665,
0.8052200078964233,
-3.0393450260162354,
-0.4976159930229187,
0.5719320178031921,
-4.909584045410156,
-0.9844329953193665,
-0.31810200214385986,
... | [
-727912.9375
] | [
-6.8240180015563965,
2.782020330429077,
14.027792930603027,
-17.40094757080078,
16.75436782836914,
9.74093246459961,
20.31812286376953,
0.16556552052497864,
-5.2537102699279785,
24.298078536987305,
0.6510157585144043,
10.871881484985352,
11.364959716796875,
1.9832940101623535,
4.70676565... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
1.1385070085525513,
-1.1814409494400024,
0.1261730045080185,
-1.6179779767990112,
-3.4574179649353027,
2.4914050102233887,
2.219532012939453,
-0.7105649709701538,
5.008339881896973,
1.7122169733047485,
-2.7715699672698975,
4.223114013671875,
-0.5363709926605225,
1.6237239837646484,
-3.58... | [
-727857.125
] | [
23.563573837280273,
19.65131950378418,
7.718748569488525,
3.2957215309143066,
8.831380844116211,
4.405307292938232,
-17.72209358215332,
-34.46725082397461,
-1.8534833192825317,
11.814276695251465,
15.600631713867188,
24.374725341796875,
-6.977895259857178,
-10.133164405822754,
-16.547613... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
3.0772690773010254,
1.6104029417037964,
1.9512020349502563,
4.896472930908203,
3.3456220626831055,
-1.7422139644622803,
1.1943780183792114,
0.4848040044307709,
-1.7177250385284424,
1.5820430517196655,
2.0107550621032715,
-3.290342092514038,
-0.4825809895992279,
-3.75809907913208,
1.56077... | [
-727877.1875
] | [
24.04656982421875,
-0.7470091581344604,
23.86349868774414,
10.252373695373535,
20.71323585510254,
15.38864517211914,
-5.293902397155762,
-13.359976768493652,
-6.356599807739258,
-17.506118774414062,
-40.707122802734375,
-39.39869689941406,
-17.417037963867188,
11.089374542236328,
13.2290... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.8617510199546814,
-1.3815369606018066,
-0.3407680094242096,
5.050519943237305,
-2.68135404586792,
-0.1479800045490265,
3.3569259643554688,
1.8426660299301147,
0.871088981628418,
5.359036922454834,
0.8686569929122925,
0.88680499792099,
-4.098323822021484,
0.5593500137329102,
-0.33882299... | [
-727931.125
] | [
-18.333946228027344,
15.433566093444824,
-1.9488043785095215,
-9.765610694885254,
1.286767601966858,
-0.1559271663427353,
-5.689126968383789,
18.541711807250977,
-3.7999837398529053,
1.6368540525436401,
3.893019676208496,
9.634154319763184,
32.53851318359375,
-12.323726654052734,
-0.9161... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.5509719848632812,
-1.6160160303115845,
-1.1868200302124023,
3.075366973876953,
-0.3880159854888916,
-4.047499179840088,
-1.4147080183029175,
1.3481420278549194,
-3.9344539642333984,
0.14830200374126434,
2.821075916290283,
-4.622005939483643,
0.6571249961853027,
-1.935752034187317,
4.45... | [
-727868.25
] | [
-22.904727935791016,
-13.466656684875488,
8.877239227294922,
37.982608795166016,
9.379873275756836,
-49.41560745239258,
57.44013595581055,
18.669527053833008,
15.298125267028809,
6.666572093963623,
-6.920980453491211,
12.546501159667969,
-24.937562942504883,
-4.755921363830566,
-7.472899... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.654371976852417,
2.4669899940490723,
-0.20578600466251373,
1.9135379791259766,
3.721959114074707,
3.760936975479126,
4.66747522354126,
2.8699309825897217,
0.9671279788017273,
5.750899791717529,
0.8727859854698181,
1.2206079959869385,
-2.2989449501037598,
1.579300045967102,
-2.054985046... | [
-727918.8125
] | [
-21.136579513549805,
2.6770408153533936,
-53.16998291015625,
23.521629333496094,
-3.6589064598083496,
-5.871591567993164,
1.1439567804336548,
-63.2796745300293,
14.886343955993652,
-27.092262268066406,
23.633214950561523,
1.218377709388733,
25.775413513183594,
-13.379899024963379,
-4.093... |
[H:42][C@@:22]([C:12](=[O:5])[N:13]([H:24])[C:17]([H:30])([H:31])[H:32])([C:21]([H:40])([H:41])[C:11](=[O:6])[O-:4])[N:15]([H:26])[C:10](=[O:3])[C:16]([H:27])([H:28])[H:29].[H:33][C:18]([H:34])([H:35])[C:20]([H:39])([C:19]([H:36])([H:37])[H:38])[N:14]([H:25])[C:9](=[O:2])[C:8](=[O:1])[O:7][H:23] | [
-5.333242893218994,
1.7695590257644653,
-0.9600840210914612,
-3.3091249465942383,
-0.8931540250778198,
-0.18795199692249298,
4.378467082977295,
-0.40510401129722595,
3.4246909618377686,
-0.24691300094127655,
-2.0286309719085693,
0.7267339825630188,
2.382689952850342,
0.8885459899902344,
... | [
-728110
] | [
22.29949188232422,
-17.8449649810791,
23.437437057495117,
-20.743715286254883,
25.062007904052734,
31.92519187927246,
-5.368218898773193,
4.642763137817383,
3.3259801864624023,
11.345975875854492,
-6.833173751831055,
-3.106613874435425,
-1.618058681488037,
-5.387730598449707,
8.082664489... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.5986660122871399,
-0.5382390022277832,
-0.7120800018310547,
2.108059883117676,
0.9980739951133728,
-4.372655868530273,
4.274532794952393,
2.1404740810394287,
0.10542800277471542,
4.001966953277588,
4.28917121887207,
-0.4826680123806,
-3.393605947494507,
-1.5564390420913696,
1.069563031... | [
-727876.625
] | [
-10.3161039352417,
-25.70339584350586,
25.399826049804688,
35.39525604248047,
33.32548522949219,
-21.543994903564453,
-40.22987747192383,
47.56512451171875,
-32.439720153808594,
-7.429419994354248,
-4.645224094390869,
3.5060434341430664,
-28.417156219482422,
-17.232948303222656,
35.03858... |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-1.1814240217208862,
0.21112999320030212,
1.391440987586975,
-2.3881568908691406,
-4.006575107574463,
1.7731720209121704,
-2.355679988861084,
-2.2136950492858887,
-1.7577290534973145,
-0.5752609968185425,
-2.738698959350586,
-3.156604051589966,
2.409342050552368,
3.896912097930908,
3.238... | [
-727923.5
] | [
5.153380393981934,
-20.997465133666992,
-23.822206497192383,
9.759753227233887,
8.200519561767578,
-16.438066482543945,
55.304420471191406,
-17.054866790771484,
-21.30722427368164,
-18.775630950927734,
5.378568649291992,
35.65553283691406,
20.958852767944336,
7.7148261070251465,
0.180859... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.47547900676727295,
-0.8714249730110168,
-0.3313159942626953,
0.13007000088691711,
0.8649160265922546,
-4.218907833099365,
4.346167087554932,
1.0607390403747559,
-1.4960390329360962,
3.6200990676879883,
1.748196005821228,
-3.5652880668640137,
-3.130117893218994,
0.32195401191711426,
1.0... | [
-727922.9375
] | [
-16.566463470458984,
-34.930015563964844,
34.86959457397461,
10.784220695495605,
22.570993423461914,
-6.372303485870361,
-47.230892181396484,
32.089420318603516,
-52.171348571777344,
-12.367271423339844,
2.735903739929199,
40.600067138671875,
-2.435276746749878,
-5.8006134033203125,
18.3... |
[H:32][C@@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.0053079999051988125,
-0.7196969985961914,
1.224653959274292,
-4.0712127685546875,
-2.087744951248169,
0.4940800070762634,
-1.0766030550003052,
-1.4639140367507935,
-2.2123401165008545,
-2.4466819763183594,
-0.39005500078201294,
-3.675126075744629,
2.319000005722046,
-0.33054399490356445,... | [
-727922.6875
] | [
70.75166320800781,
9.238295555114746,
12.010537147521973,
18.696552276611328,
-4.225611686706543,
1.7463325262069702,
-34.063743591308594,
48.552799224853516,
-15.451130867004395,
6.758075714111328,
6.24263858795166,
18.32396125793457,
14.882856369018555,
5.454815864562988,
-15.075094223... |
[O:1]=[S:4](=[O:2])=[O:3] | [
1.37637197971344,
-0.26180300116539,
1.2796369791030884,
-0.31644299626350403,
0.14375300705432892,
-0.44548100233078003,
0.14199799299240112,
1.619729995727539,
1.0089459419250488,
0.9147800207138062,
0.615028977394104,
0.27360600233078003
] | [
-391382.96875
] | [
101.59705352783203,
-56.52201461791992,
-5.812047958374023,
73.94512939453125,
-50.77976989746094,
-93.82183074951172,
69.17823791503906,
117.58378601074219,
16.71014404296875,
-244.7204132080078,
-10.282004356384277,
82.92373657226562
] |
[H:36][C@:18]1([C@:20]([C:19]([C:17]([N:13]1[H:26])([H:34])[H:35])([H:37])[H:38])([H:39])[O:7][H:24])[C:9](=[O:2])[O:6][H:23].[H:42][C@@:22]([C:11](=[O:4])[N:12]([H:25])[C:16]([H:31])([H:32])[H:33])([C:21]([H:40])([H:41])[C:10](=[O:5])[O-:3])[N:14]([H:27])[C:8](=[O:1])[C:15]([H:28])([H:29])[H:30] | [
-1.0454260110855103,
-2.624955892562866,
5.491930961608887,
-0.6368589997291565,
-1.0674049854278564,
-6.297680854797363,
0.9736359715461731,
-0.7344260215759277,
-0.15203799307346344,
-0.2859030067920685,
1.4542200565338135,
2.124875068664551,
-1.0859559774398804,
-0.5528050065040588,
-... | [
-728126.125
] | [
-1.4872294664382935,
-11.447799682617188,
11.242297172546387,
-4.993869304656982,
-9.187973022460938,
31.35798454284668,
3.3174185752868652,
-3.6538145542144775,
18.080427169799805,
8.436786651611328,
-16.649606704711914,
9.785918235778809,
-17.155487060546875,
-2.637202024459839,
5.3536... |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.8970019817352295,
1.3475069999694824,
1.4589120149612427,
1.3306729793548584,
-0.4958840012550354,
0.3444890081882477,
-0.7594280242919922,
0.46496298909187317,
0.21216799318790436,
0.6484609842300415,
0.8001220226287842,
0.10113800317049026
] | [
-391372.1875
] | [
38.96772766113281,
116.60881042480469,
-23.930864334106445,
54.433101654052734,
-12.68828010559082,
-107.44473266601562,
-54.41682434082031,
36.4711799621582,
-98.98040771484375,
-38.98400115966797,
-140.39170837402344,
230.3560028076172
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
1.5974899530410767,
1.2476409673690796,
0.1994670033454895,
0.7990109920501709,
-0.4991140067577362,
1.337386965751648,
-0.7934849858283997,
1.0096490383148193,
0.488319993019104,
0.5136920213699341,
0.35853201150894165,
0.09153400361537933
] | [
-391392.09375
] | [
66.51952362060547,
56.62493133544922,
-94.77162170410156,
-16.727760314941406,
-58.299835205078125,
-74.56340026855469,
15.264751434326172,
-29.60248565673828,
-89.02658081054688,
-65.05651092529297,
31.277389526367188,
258.3616027832031
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.7520959973335266,
0.6128460168838501,
0.766739010810852,
1.327963948249817,
1.2389440536499023,
1.325150966644287,
1.0005569458007812,
-0.5572670102119446,
-0.08571899682283401,
0.5402830243110657,
0.8221859931945801,
0.11053700000047684
] | [
-391378.96875
] | [
-77.90534973144531,
56.00074005126953,
-68.16151428222656,
40.62044906616211,
80.027587890625,
-60.38511276245117,
28.706653594970703,
6.31930685043335,
-104.12470245361328,
8.578242301940918,
-142.34764099121094,
232.67132568359375
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
1.7120749950408936,
0.5072519779205322,
0.014511000365018845,
0.45694500207901,
0.33842700719833374,
1.8090360164642334,
-0.42493200302124023,
1.218297004699707,
-0.06260199844837189,
0.37261998653411865,
0.052730999886989594,
0.3557629883289337
] | [
-391366.53125
] | [
65.08582305908203,
-86.60586547851562,
-85.34097290039062,
-46.84347915649414,
-106.5110855102539,
55.345584869384766,
-86.78202056884766,
-50.13416290283203,
-69.82744598388672,
68.5396728515625,
243.25111389160156,
99.82283020019531
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.5832269787788391,
-0.4241740107536316,
1.4711300134658813,
0.1592019945383072,
0.2279839962720871,
-0.7043330073356628,
0.3384610116481781,
1.7514649629592896,
0.9209690093994141,
1.0358179807662964,
0.5614320039749146,
0.4289419949054718
] | [
-391375.78125
] | [
102.81502532958984,
-31.64850425720215,
4.783576965332031,
77.94587707519531,
-22.68311309814453,
-80.50627136230469,
84.30061340332031,
87.77415466308594,
11.599151611328125,
-265.0615234375,
-33.442535400390625,
64.12354278564453
] |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.5497519969940186,
1.5529799461364746,
3.1515350341796875,
2.299730062484741,
5.433281898498535,
2.118802070617676,
1.8202359676361084,
1.8776040077209473,
-0.7188169956207275,
1.3910419940948486,
3.656691074371338,
-2.070107936859131,
1.0054190158843994,
-2.522804021835327,
2.780525922... | [
-727927.8125
] | [
-14.855924606323242,
-28.51677131652832,
14.371403694152832,
-9.063908576965332,
4.122581481933594,
-14.756619453430176,
11.784833908081055,
-0.76946622133255,
-19.262697219848633,
-3.5982234477996826,
-19.999250411987305,
32.0479621887207,
3.91949200630188,
-16.705896377563477,
-4.02458... |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.6585500240325928,
1.634592056274414,
1.216325044631958,
0.5123850107192993,
-0.6333280205726624,
1.185907006263733,
-0.055084001272916794,
0.6195240020751953,
-0.6427609920501709,
1.0008569955825806,
0.49592000246047974,
0.35723599791526794
] | [
-391381.125
] | [
101.11206817626953,
57.98512649536133,
14.8946533203125,
91.27559661865234,
-55.693275451660156,
-9.101188659667969,
51.58491516113281,
-10.461615562438965,
-105.67151641845703,
-243.9725799560547,
8.169763565063477,
99.8780517578125
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.8064190149307251,
-0.7380489706993103,
0.7403759956359863,
-0.4433720111846924,
0.9826639890670776,
1.2658610343933105,
0.7753419876098633,
1.1372159719467163,
-0.6392030119895935,
0.978318989276886,
0.7348780035972595,
0.7496740221977234
] | [
-391364.65625
] | [
115.80964660644531,
-28.707548141479492,
32.415828704833984,
40.04710006713867,
81.46957397460938,
77.97820281982422,
95.07760620117188,
56.664329528808594,
-19.667186737060547,
-250.93435668945312,
-109.42635345458984,
-90.72684478759766
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.3136729896068573,
0.37684598565101624,
1.8439300060272217,
-0.40774399042129517,
1.1758970022201538,
-0.20175400376319885,
1.7873259782791138,
0.4901530146598816,
0.08479999750852585,
0.4234519898891449,
0.07381299883127213,
0.3897329866886139
] | [
-391390.71875
] | [
-28.95985984802246,
-93.45796203613281,
10.100671768188477,
-39.156925201416016,
-78.03506469726562,
-43.486122131347656,
34.76211929321289,
-82.53767395019531,
-47.339088439941406,
33.35466766357422,
254.03070068359375,
80.72454071044922
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.627124011516571,
1.1460670232772827,
0.6371409893035889,
0.5580419898033142,
-0.7064430117607117,
0.9648029804229736,
1.663444995880127,
1.2453869581222534,
0.488415002822876,
0.522346019744873,
0.4316970109939575,
0.02634900063276291
] | [
-391378.28125
] | [
-54.58137512207031,
24.543874740600586,
-97.2850570678711,
13.578082084655762,
-88.71782684326172,
-74.15359497070312,
42.65506362915039,
10.155157089233398,
-96.43781280517578,
-1.6517704725265503,
54.018795013427734,
267.87646484375
] |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.2780889868736267,
0.9845460057258606,
-1.2499239444732666,
-2.3591361045837402,
4.404611110687256,
-2.1814799308776855,
-3.559730052947998,
0.6151670217514038,
-1.080786943435669,
-4.515625953674316,
0.5390220284461975,
0.9946550130844116,
5.14462423324585,
-0.47573500871658325,
1.3608... | [
-727924.875
] | [
24.936128616333008,
-24.4467716217041,
-1.4636316299438477,
2.915128707885742,
-12.28580093383789,
20.44548797607422,
-12.029792785644531,
16.482664108276367,
52.87080383300781,
24.08188819885254,
17.385313034057617,
-25.043867111206055,
1.546170711517334,
-5.007308483123779,
0.224748656... |
[O:1]=[S:4](=[O:2])=[O:3] | [
1.301056981086731,
-0.453218013048172,
1.0115610361099243,
-0.5930309891700745,
0.23493200540542603,
0.0653270035982132,
1.02149498462677,
1.6335300207138062,
0.0270990002900362,
0.38718700408935547,
0.7014639973640442,
1.0127209424972534
] | [
-391361.84375
] | [
24.71112632751465,
-6.246481895446777,
114.71468353271484,
-157.31533813476562,
-21.974191665649414,
44.43460464477539,
36.25321578979492,
99.04325103759766,
81.93180084228516,
96.35099029541016,
-70.82257080078125,
-241.08108520507812
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.1897130012512207,
-0.17712800204753876,
1.416398048400879,
0.43918898701667786,
0.22485800087451935,
-0.7828850150108337,
0.9363189935684204,
1.7580779790878296,
0.8670110106468201,
0.9309139847755432,
0.3109000027179718,
0.6161839962005615
] | [
-391398.9375
] | [
46.894683837890625,
-68.93569946289062,
47.6787223815918,
76.17813873291016,
-53.19978713989258,
-14.737724304199219,
91.81269073486328,
2.954519271850586,
29.02828598022461,
-214.88551330566406,
119.18096923828125,
-61.96928405761719
] |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
0.8631619811058044,
3.2292399406433105,
-0.37874099612236023,
4.630034923553467,
1.8469990491867065,
0.30549898743629456,
1.7211730480194092,
-1.4615700244903564,
-0.15550999343395233,
3.8756020069122314,
-0.8425430059432983,
0.4088599979877472,
-3.560832977294922,
-0.1819480061531067,
0... | [
-727904.75
] | [
-41.975730895996094,
-13.161286354064941,
4.516088008880615,
45.64519500732422,
13.30880355834961,
1.4494515657424927,
26.377552032470703,
-0.7440007328987122,
10.440180778503418,
-61.44512176513672,
-18.987464904785156,
-27.217544555664062,
-29.49354362487793,
-20.18589973449707,
11.193... |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.4404279887676239,
1.3780449628829956,
0.780348002910614,
1.5623259544372559,
0.4899280071258545,
1.3243319988250732,
0.7075210213661194,
0.15216800570487976,
-0.7057570219039917,
0.28728899359703064,
0.09656699746847153,
0.7177850008010864
] | [
-391368.5625
] | [
-103.9214096069336,
-32.113494873046875,
54.17647933959961,
21.899028778076172,
-81.71417999267578,
93.94893646240234,
-39.64631271362305,
-109.33924865722656,
-40.78324508666992,
121.66869354248047,
223.1669158935547,
-107.34217071533203
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.022729000076651573,
0.41744598746299744,
1.7172540426254272,
-0.19438600540161133,
0.0437610000371933,
-0.4748240113258362,
1.4027600288391113,
1.4964720010757446,
0.33612799644470215,
0.885604977607727,
0.15902799367904663,
0.5381510257720947
] | [
-391375.59375
] | [
39.36846160888672,
-82.83307647705078,
78.55416870117188,
45.10415267944336,
-89.0497055053711,
-52.82835388183594,
120.51309967041016,
-2.988455295562744,
-24.835773468017578,
-204.98570251464844,
174.87124633789062,
-0.890039324760437
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.5032870173454285,
1.357954978942871,
0.8715310096740723,
0.15056200325489044,
-0.4213950037956238,
-0.24554599821567535,
1.7365310192108154,
0.39946699142456055,
1.238139033317566,
0.7329019904136658,
0.7806810140609741,
0.2525840103626251
] | [
-391406.59375
] | [
50.351863861083984,
85.2602310180664,
-23.728267669677734,
26.38079261779785,
-46.96771240234375,
-112.14286804199219,
44.95577621459961,
58.0454216003418,
-32.1963005065918,
-121.68843078613281,
-96.33794403076172,
168.0674285888672
] |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@@+:22]2([C@:21]([C@@:18]([C@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
-1.424088954925537,
0.5731639862060547,
1.9661040306091309,
0.7825170159339905,
0.37435200810432434,
5.763487815856934,
3.0510830879211426,
0.7386590242385864,
1.6453579664230347,
3.89056396484375,
1.2752900123596191,
3.6926980018615723,
-0.8457580208778381,
1.0741239786148071,
-3.844986... | [
-727927.125
] | [
5.267373085021973,
17.01995086669922,
-10.40434741973877,
1.4231239557266235,
2.165165662765503,
-7.20948600769043,
4.813248634338379,
22.523653030395508,
43.80701446533203,
-39.99992370605469,
10.767618179321289,
-28.881914138793945,
-4.808893203735352,
-15.66214656829834,
8.56486129760... |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.5071449875831604,
1.1020749807357788,
-0.734699010848999,
0.7012439966201782,
-0.7549440264701843,
0.6872439980506897,
-0.08203600347042084,
1.0714869499206543,
1.5320760011672974,
0.9903550148010254,
0.6980900168418884,
0.6320880055427551
] | [
-391379.34375
] | [
89.58272552490234,
36.741451263427734,
10.617152214050293,
113.00457000732422,
-44.887027740478516,
-5.122003555297852,
32.421634674072266,
103.7559585571289,
77.836669921875,
-235.00892639160156,
-95.61038208007812,
-83.33181762695312
] |
[H:32][C@:15]1([C:13]([C:9](=[O:2])[N:11]([C:8](=[O:1])[N:12]1[C:14]([H:30])([H:31])[C:19]([H:37])([H:38])[N@+:22]2([C@:21]([C@:18]([C@@:16]([C:20]2([H:39])[H:40])([H:33])[O:5][H:24])([H:36])[O:7][H:26])([H:41])[C:17]([H:34])([H:35])[O:6][H:25])[H:42])[H:27])([H:28])[H:29])[C:10](=[O:3])[O:4][H:23] | [
1.7574330568313599,
3.5675559043884277,
-0.17188499867916107,
5.760435104370117,
1.3125890493392944,
-0.5602520108222961,
2.028963088989258,
-0.2947250008583069,
0.9308159947395325,
3.1887359619140625,
-1.8619199991226196,
-0.02812200039625168,
-3.4740960597991943,
-1.6840460300445557,
0... | [
-727883.5
] | [
33.54934310913086,
-58.83647537231445,
-30.517135620117188,
-93.56755828857422,
15.304550170898438,
6.17785120010376,
-36.228050231933594,
3.8469648361206055,
55.94227981567383,
34.32194900512695,
-15.968174934387207,
-33.23537063598633,
45.14894485473633,
32.344112396240234,
0.229752823... |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.5952439904212952,
-0.8110979795455933,
0.3549419939517975,
-0.6311519742012024,
1.0074260234832764,
0.3737800121307373,
1.4195059537887573,
1.2820780277252197,
1.2906320095062256,
0.7331100106239319,
0.6383029818534851,
0.09735400229692459
] | [
-391383.46875
] | [
77.6605453491211,
-25.431808471679688,
-73.72567749023438,
-65.62715148925781,
77.48224639892578,
-87.50530242919922,
59.38095474243164,
5.287189483642578,
-82.79875183105469,
-71.41434478759766,
-57.337623596191406,
244.02972412109375
] |
[H:36][C@:18]1([C@:20]([C:19]([C:17]([N:13]1[H:26])([H:34])[H:35])([H:37])[H:38])([H:39])[O:7][H:24])[C:9](=[O:2])[O:6][H:23].[H:42][C@@:22]([C:11](=[O:4])[N:12]([H:25])[C:16]([H:31])([H:32])[H:33])([C:21]([H:40])([H:41])[C:10](=[O:3])[O-:5])[N:14]([H:27])[C:8](=[O:1])[C:15]([H:28])([H:29])[H:30] | [
-0.8765259981155396,
-2.6012139320373535,
5.482087135314941,
-0.5769330263137817,
-1.1953320503234863,
-6.264100074768066,
1.180098056793213,
-0.5809500217437744,
-0.09637600183486938,
-0.15813599526882172,
1.6172460317611694,
2.094388008117676,
-0.8864439725875854,
-0.4547930061817169,
... | [
-728125.4375
] | [
-0.1849192976951599,
-12.02568244934082,
12.094422340393066,
-3.3762080669403076,
-8.194442749023438,
31.875337600708008,
0.9080329537391663,
-3.7579808235168457,
16.90406036376953,
2.872736930847168,
-16.807228088378906,
10.51866340637207,
-17.028610229492188,
-3.2033770084381104,
4.674... |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.1833139955997467,
-0.6835169792175293,
0.3344169855117798,
0.17535300552845,
1.2049330472946167,
1.5920850038528442,
0.7011970281600952,
1.192244052886963,
-0.4816499948501587,
1.05684494972229,
0.40304800868034363,
0.6718559861183167
] | [
-391340.3125
] | [
43.20112228393555,
-167.968017578125,
35.65523147583008,
76.13363647460938,
0.9996933937072754,
120.07013702392578,
129.60983276367188,
82.69318389892578,
-120.77377319335938,
-248.94459533691406,
84.27513885498047,
-34.95159149169922
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
0.7410110235214233,
1.6281859874725342,
1.2240350246429443,
-0.06821200251579285,
-0.4125100076198578,
1.261765956878662,
1.2589730024337769,
0.24692299962043762,
-0.6878780126571655,
0.1849370002746582,
0.654109001159668,
0.3187839984893799
] | [
-391408.03125
] | [
-28.6923885345459,
99.80174255371094,
-27.804689407348633,
-85.10124969482422,
-51.068870544433594,
-34.50692367553711,
-93.90583801269531,
30.38336181640625,
-4.616091728210449,
207.69947814941406,
-79.1162338256836,
66.92770385742188
] |
[O:1]=[S:4](=[O:2])=[O:3] | [
-0.034779999405145645,
1.5831040143966675,
-0.020184999331831932,
1.8795870542526245,
0.46386200189590454,
0.4975709915161133,
-0.19575999677181244,
-0.1537649929523468,
1.45974600315094,
0.4676609933376312,
0.22350700199604034,
0.17957499623298645
] | [
-391397.09375
] | [
-41.539615631103516,
-6.390938758850098,
-93.8583984375,
30.55990219116211,
-70.47393798828125,
-56.96973419189453,
-14.717985153198242,
-79.4339599609375,
-48.93528366088867,
25.697696685791016,
156.29884338378906,
199.76341247558594
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.