smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:41][c:22]1[c:20]([c:24]([c:21]([c:23]([c:25]1[C:35]([H:57])([H:58])[C:34]([H:55])([H:56])[C:19]2=[C:18]([N:28]([C:14](=[O:3])[N:27]([C:13]2=[O:2])[H:45])[H:46])[C:12](=[O:1])[O:10][H:38])[H:42])[H:40])[O:11][C:31]([F:7])([F:8])[F:9])[H:39].[H:61][C@@:37]([C:17](=[O:6])[N:29]([H:47])[C:33]([H:52])([H:53])[H:54])([C:3... | [
1.4537370204925537,
2.0693039894104004,
-1.2530590295791626,
5.117571830749512,
6.075161933898926,
0.8728640079498291,
2.5210518836975098,
6.552964210510254,
-2.6417229175567627,
0.7778980135917664,
-4.629115104675293,
-0.39732399582862854,
-3.3951220512390137,
-3.231106996536255,
0.8719... | [
-1248794.625
] | [
25.517864227294922,
-4.740877151489258,
10.042149543762207,
6.517129898071289,
-11.783099174499512,
14.136970520019531,
-9.583417892456055,
4.221215724945068,
-9.451983451843262,
3.7599823474884033,
3.174852132797241,
-3.5818400382995605,
-3.3573155403137207,
-19.585704803466797,
9.68044... |
[H:27][c:12]1[c:11]([n:5][c:9]([n:4][c:10]1[Cl:3])[H:26])[N:14]([H:29])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:21]([H:46])([H:47])[O:6][C:16]([H:31])([H:32])[H:33].[H:53][C@@:25]([C:8](=[O:2])[N:13]([H:28])[C:18]([H:37])([H:38])[H:39])([C:24]([H:52])([C:19]([H:40])([H:41])[H:42])[C:20]([H:43])([H:44])[H:45])[N:1... | [
1.8384820222854614,
-3.028799057006836,
-5.419785022735596,
-1.0014599561691284,
-1.2090140581130981,
-5.080790996551514,
-0.008562999777495861,
2.5751399993896484,
-0.598812997341156,
-0.7319499850273132,
0.028264999389648438,
-0.281809002161026,
-1.354490041732788,
-0.9283249974250793,
... | [
-995350.8125
] | [
-6.52213191986084,
7.693453788757324,
4.9328742027282715,
8.768627166748047,
11.905030250549316,
7.341134548187256,
-1.718716025352478,
-9.74769401550293,
2.003687620162964,
2.2880842685699463,
1.9766995906829834,
-21.06791877746582,
-7.140942096710205,
-39.30949401855469,
-41.3726463317... |
[H:27][c:12]1[c:11]([n:5][c:9]([n:4][c:10]1[Cl:3])[H:26])[N:14]([H:29])[C:22]([H:48])([H:49])[C:23]([H:50])([H:51])[C:21]([H:46])([H:47])[O:6][C:16]([H:31])([H:32])[H:33].[H:53][C@@:25]([C:8](=[O:2])[N:13]([H:28])[C:18]([H:37])([H:38])[H:39])([C:24]([H:52])([C:19]([H:40])([H:41])[H:42])[C:20]([H:43])([H:44])[H:45])[N:1... | [
-0.847773015499115,
-3.7940309047698975,
-2.6172800064086914,
3.2737300395965576,
-3.1632978916168213,
-4.381501197814941,
2.674675941467285,
2.901315927505493,
1.7211459875106812,
1.2625099420547485,
0.6501420140266418,
1.8593209981918335,
-0.8783910274505615,
0.46295100450515747,
2.829... | [
-995360.1875
] | [
2.963536262512207,
-9.259649276733398,
-2.8528614044189453,
-2.744549512863159,
-2.2030041217803955,
7.070766448974609,
-6.087571144104004,
-8.372881889343262,
0.6260613203048706,
18.426654815673828,
-5.426906585693359,
-8.562397956848145,
16.08891487121582,
-51.64544677734375,
-16.17317... |
[H:41][c:22]1[c:20]([c:24]([c:21]([c:23]([c:25]1[C:35]([H:57])([H:58])[C:34]([H:55])([H:56])[C:19]2=[C:18]([N:28]([C:14](=[O:3])[N:27]([C:13]2=[O:2])[H:45])[H:46])[C:12](=[O:1])[O:10][H:38])[H:42])[H:40])[O:11][C:31]([F:7])([F:8])[F:9])[H:39].[H:61][C@@:37]([C:17](=[O:6])[N:29]([H:47])[C:33]([H:52])([H:53])[H:54])([C:3... | [
2.1310760974884033,
5.147607803344727,
-1.3536269664764404,
-1.6934380531311035,
1.1115820407867432,
0.379597008228302,
1.0330770015716553,
0.8132680058479309,
-3.088892936706543,
-4.875442028045654,
-6.33751916885376,
-1.4494709968566895,
-1.007783055305481,
-1.7416670322418213,
-1.2534... | [
-1248796.5
] | [
-25.526716232299805,
5.5453972816467285,
8.858209609985352,
-10.542135238647461,
7.502894878387451,
17.213834762573242,
7.363484859466553,
-5.504581451416016,
-7.258026599884033,
-2.930575370788574,
-1.9886871576309204,
4.709770679473877,
18.929542541503906,
1.510058879852295,
-27.114259... |
[H:36][c:14]1[c:12]([c:16]([c:13]([c:15]([c:17]1[C:24]([H:48])([H:49])[N:20]([H:40])[C:6](=[O:1])[C:11]2=[C:10]([N:5]=[C:9]([N:18]2[H:38])[C:28]([H:59])([C:25]([H:50])([H:51])[H:52])[C:26]([H:53])([H:54])[H:55])[H:33])[H:37])[H:35])[F:4])[H:34].[H:66][C@@:32]([C:8](=[O:3])[N:19]([H:39])[C:23]([H:45])([H:46])[H:47])([C@... | [
3.468419075012207,
-2.385952949523926,
-3.69655704498291,
-0.05153900012373924,
1.2669739723205566,
6.1649627685546875,
-4.960042953491211,
1.2969779968261719,
4.850123882293701,
1.9137959480285645,
-3.175497055053711,
2.36912202835083,
5.130744934082031,
0.7344210147857666,
-6.004035949... | [
-938908.75
] | [
-0.6328216791152954,
6.871935844421387,
8.955948829650879,
8.050374984741211,
0.3075474202632904,
-0.008821322582662106,
7.076765537261963,
-0.7540683150291443,
-10.360743522644043,
-2.53720760345459,
2.6770265102386475,
-9.261162757873535,
4.746298313140869,
-13.592562675476074,
13.0160... |
[H:41][c:22]1[c:20]([c:24]([c:21]([c:23]([c:25]1[C:35]([H:57])([H:58])[C:34]([H:55])([H:56])[C:19]2=[C:18]([N:28]([C:14](=[O:3])[N:27]([C:13]2=[O:2])[H:45])[H:46])[C:12](=[O:1])[O:10][H:38])[H:42])[H:40])[O:11][C:31]([F:7])([F:8])[F:9])[H:39].[H:61][C@@:37]([C:17](=[O:6])[N:29]([H:47])[C:33]([H:52])([H:53])[H:54])([C:3... | [
-1.31809401512146,
-2.087799072265625,
-1.2856899499893188,
-5.082860946655273,
-6.104225158691406,
0.5797510147094727,
-2.437045097351074,
-6.495881080627441,
-2.9085030555725098,
1.2288479804992676,
6.959016799926758,
-0.5332760214805603,
3.1828880310058594,
3.270622968673706,
1.065767... | [
-1248790.625
] | [
-25.558513641357422,
5.344974517822266,
8.021710395812988,
-7.2038044929504395,
11.793560981750488,
13.60980224609375,
9.76314926147461,
-5.255983352661133,
-9.838088035583496,
7.028785705566406,
-8.639646530151367,
-4.306820392608643,
1.0553131103515625,
17.21363639831543,
4.30518960952... |
[H:41][c:22]1[c:20]([c:24]([c:21]([c:23]([c:25]1[C:35]([H:57])([H:58])[C:34]([H:55])([H:56])[C:19]2=[C:18]([N:28]([C:14](=[O:3])[N:27]([C:13]2=[O:2])[H:45])[H:46])[C:12](=[O:1])[O:10][H:38])[H:42])[H:40])[O:11][C:31]([F:7])([F:8])[F:9])[H:39].[H:61][C@@:37]([C:17](=[O:6])[N:29]([H:47])[C:33]([H:52])([H:53])[H:54])([C:3... | [
-0.8425120115280151,
1.8619799613952637,
0.8989030122756958,
-4.654281139373779,
-2.183962106704712,
2.494143009185791,
-2.034626007080078,
-2.5611050128936768,
-1.0197579860687256,
2.791914939880371,
-1.435636043548584,
-6.525115966796875,
-0.29266199469566345,
0.07735799998044968,
-2.1... | [
-1248809.25
] | [
-29.597551345825195,
3.4335293769836426,
3.806013584136963,
-9.318887710571289,
10.353704452514648,
11.22458267211914,
10.390677452087402,
-9.967451095581055,
-16.061668395996094,
-1.8072659969329834,
7.758683681488037,
1.594741940498352,
1.2017573118209839,
25.510896682739258,
17.276363... |
[H:37][c:14]1[c:18]([c:22]([c:24]([c:20]([c:16]1[Cl:3])[Cl:7])[C:30]([H:47])([H:48])[c:25]2[c:23]([c:19]([c:15]([c:17]([c:21]2[Cl:8])[Cl:4])[H:38])[Cl:6])[O:10][H:36])[O:9][H:35])[Cl:5].[H:56][C@@:34]([C:13](=[O:2])[N:26]([H:39])[C:31]([H:49])([H:50])[H:51])([C:33]([H:54])([H:55])[C:32]([H:52])([H:53])[S:11][C:28]([H:4... | [
2.444783926010132,
6.353931903839111,
-3.4533140659332275,
0.8305969834327698,
2.1486449241638184,
-3.8135340213775635,
-3.379880905151367,
-5.215750217437744,
-2.211874008178711,
-0.16141599416732788,
-4.351284980773926,
7.5209059715271,
-0.7072139978408813,
-0.9657530188560486,
-0.1689... | [
-2750568
] | [
-8.927362442016602,
0.053524404764175415,
-5.543767929077148,
-1.178514003753662,
7.23781156539917,
8.164907455444336,
6.096545696258545,
7.9522271156311035,
7.87028694152832,
0.4379260838031769,
-6.0321197509765625,
-11.035527229309082,
-3.9839425086975098,
-9.308050155639648,
3.7769811... |
[H:37][c:14]1[c:18]([c:22]([c:24]([c:20]([c:16]1[Cl:3])[Cl:7])[C:30]([H:47])([H:48])[c:25]2[c:23]([c:19]([c:15]([c:17]([c:21]2[Cl:8])[Cl:4])[H:38])[Cl:6])[O:10][H:36])[O:9][H:35])[Cl:5].[H:56][C@@:34]([C:13](=[O:2])[N:26]([H:39])[C:31]([H:49])([H:50])[H:51])([C:33]([H:54])([H:55])[C:32]([H:52])([H:53])[S:11][C:28]([H:4... | [
2.0145859718322754,
-6.59024715423584,
-2.9374589920043945,
-0.29806599020957947,
-4.292029857635498,
0.17777399718761444,
-4.2872490882873535,
1.2491439580917358,
4.346555233001709,
1.5455809831619263,
8.648487091064453,
0.24318699538707733,
-0.6989459991455078,
0.5315269827842712,
0.35... | [
-2750568
] | [
-9.626686096191406,
-2.5196006298065186,
-0.34428298473358154,
1.914530634880066,
3.550624370574951,
-9.498922348022461,
8.322005271911621,
2.087869167327881,
-8.968087196350098,
-2.959165334701538,
-7.029304027557373,
9.810648918151855,
-3.2745747566223145,
8.132875442504883,
5.93627452... |
[H:34][c:17]1[c:15]([c:18]([c:16]([c:19]2[c:20]1[C:13](=[C:14]([C:9](=[O:1])[O:7]2)[C:27]([H:48])([H:49])[C:26]([H:46])([H:47])[O:8][H:31])[C:24]([H:40])([H:41])[H:42])[H:33])[O:6][H:30])[H:32].[H:52][C@@:29]([C:12](=[O:4])[N:21]([H:35])[C:25]([H:43])([H:44])[H:45])([C:28]([H:50])([H:51])[C:11](=[O:3])[O-:5])[N:22]([H:... | [
-3.9434549808502197,
0.019063999876379967,
5.319260120391846,
0.6302930116653442,
-0.664044976234436,
-4.44941520690918,
5.973940849304199,
-0.377469003200531,
-3.096251964569092,
1.2324579954147339,
-0.7470070123672485,
-0.8203849792480469,
5.185626029968262,
1.583631992340088,
-3.78584... | [
-909502.6875
] | [
-17.587053298950195,
-19.44723129272461,
-36.78704071044922,
-3.7710413932800293,
-4.669600963592529,
8.391193389892578,
-8.301942825317383,
-0.5795214176177979,
11.159222602844238,
8.306073188781738,
-2.8792755603790283,
0.9800858497619629,
-16.33920669555664,
14.93582820892334,
-2.3645... |
[H:37][c:14]1[c:18]([c:22]([c:24]([c:20]([c:16]1[Cl:3])[Cl:7])[C:30]([H:47])([H:48])[c:25]2[c:23]([c:19]([c:15]([c:17]([c:21]2[Cl:8])[Cl:4])[H:38])[Cl:6])[O:10][H:36])[O:9][H:35])[Cl:5].[H:56][C@@:34]([C:13](=[O:2])[N:26]([H:39])[C:31]([H:49])([H:50])[H:51])([C:33]([H:54])([H:55])[C:32]([H:52])([H:53])[S:11][C:28]([H:4... | [
-0.059372998774051666,
0.31882598996162415,
7.486282825469971,
-0.7721750140190125,
2.4854769706726074,
3.582746982574463,
-2.4090399742126465,
3.989069938659668,
-4.482771873474121,
2.82865309715271,
-4.5607008934021,
-6.7945637702941895,
-0.6354960203170776,
0.3676689863204956,
-0.8722... | [
-2750568
] | [
-9.378900527954102,
3.0856807231903076,
-0.6375305652618408,
-1.2593573331832886,
-9.541751861572266,
1.5028419494628906,
5.091315746307373,
-10.251852989196777,
5.0963029861450195,
-0.7343872785568237,
12.485823631286621,
0.46334177255630493,
0.42059293389320374,
1.176161289215088,
-10.... |
[H:42][C:21]1([C:23]([N:16]([C:24]([C:22]([N:15]1[C:8](=[O:1])[C:11]2=[N:4][O:6][N:5]=[C:12]2[N:13]([H:29])[H:30])([H:44])[H:45])([H:48])[H:49])[C:20]([H:39])([H:40])[H:41])([H:46])[H:47])[H:43].[H:53][C@@:26]([C:10](=[O:3])[N:14]([H:31])[C:19]([H:36])([H:37])[H:38])([C@@:27]([H:54])([C:25]([H:50])([H:51])[H:52])[O:7][... | [
-2.3969080448150635,
2.1217830181121826,
1.2569750547409058,
1.8453539609909058,
1.2647720575332642,
0.5716580152511597,
3.4465930461883545,
-2.866821050643921,
-0.5215020179748535,
-5.080564022064209,
-0.10616300255060196,
0.7064729928970337,
-6.306788921356201,
1.2673590183258057,
2.12... | [
-845409.4375
] | [
-14.184993743896484,
-4.402889251708984,
0.9022164940834045,
3.3221747875213623,
1.8800374269485474,
-11.367785453796387,
5.467768669128418,
2.337352991104126,
5.404617786407471,
-30.590513229370117,
22.973257064819336,
23.015270233154297,
1.0232912302017212,
-39.367679595947266,
-25.076... |
[H:31][c:15]1[c:16]([c:18]([c:20]([c:19]([c:17]1[H:33])[C:12](=[O:4])[C:24]([H:40])([H:41])[C:11](=[O:3])[C:9](=[O:1])[O:8][H:30])[C:25]([H:42])([H:43])[H:44])[H:34])[H:32].[H:52][C@@:29]([C:14](=[O:6])[N:21]([H:35])[C:26]([H:45])([H:46])[H:47])([C:28]([H:50])([H:51])[C:27]([H:48])([H:49])[C:13](=[O:5])[O-:7])[N:22]([H... | [
0.2326360046863556,
-1.871325969696045,
0.31553998589515686,
4.162154197692871,
5.67319393157959,
-0.29393601417541504,
-2.1095380783081055,
-0.9046189785003662,
-1.1801990270614624,
-3.3837480545043945,
-3.3160829544067383,
-2.1103808879852295,
1.3238149881362915,
2.1670799255371094,
-2... | [
-909465.9375
] | [
-43.41667556762695,
9.220622062683105,
18.774229049682617,
5.605070114135742,
-2.919159412384033,
-10.373340606689453,
20.51144027709961,
-36.27701187133789,
45.30376434326172,
-3.925868034362793,
-2.3990132808685303,
29.361431121826172,
14.19367790222168,
6.363326549530029,
1.1595183610... |
[H:34][c:17]1[c:15]([c:18]([c:16]([c:19]2[c:20]1[C:13](=[C:14]([C:9](=[O:1])[O:7]2)[C:27]([H:48])([H:49])[C:26]([H:46])([H:47])[O:8][H:31])[C:24]([H:40])([H:41])[H:42])[H:33])[O:6][H:30])[H:32].[H:52][C@@:29]([C:12](=[O:4])[N:21]([H:35])[C:25]([H:43])([H:44])[H:45])([C:28]([H:50])([H:51])[C:11](=[O:5])[O-:3])[N:22]([H:... | [
5.705799102783203,
-0.2930229902267456,
-3.478571891784668,
-4.024713039398193,
0.7689809799194336,
-0.08903899788856506,
-4.182229995727539,
1.1242769956588745,
4.719871997833252,
-0.6662009954452515,
0.23313599824905396,
1.252308964729309,
-3.6975948810577393,
-0.6622089743614197,
5.93... | [
-909500.5
] | [
-35.479766845703125,
19.0107364654541,
-20.212818145751953,
10.80545425415039,
0.33902978897094727,
-1.5322456359863281,
5.193784713745117,
7.918576240539551,
-19.061431884765625,
1.4331334829330444,
3.9831860065460205,
8.090250968933105,
15.508231163024902,
-9.20267105102539,
-8.2874994... |
[H:50][C@@:25]1([C:22]([N:16]([C:11]2=[C:12]([N:17]1[H:35])[C:7](=[O:1])[N:14]([C:10](=[N:4]2)[N:13]([H:30])[H:31])[H:32])[H:34])([H:46])[H:47])[C@@:24]([H:49])([C@@:23]([H:48])([C:21]([H:43])([H:44])[H:45])[O:5][H:28])[O:6][H:29].[H:54][C@@:27]([C:9](=[O:3])[N:15]([H:33])[C:20]([H:40])([H:41])[H:42])([C:26]([H:51])([H... | [
-4.05211877822876,
-1.5363149642944336,
3.2223949432373047,
3.3428869247436523,
4.629016876220703,
-0.32580500841140747,
0.18209399282932281,
2.634713888168335,
-0.8414220213890076,
-1.804502010345459,
1.4554860591888428,
1.8608750104904175,
0.03304100036621094,
-3.736377000808716,
-1.98... | [
-845473.6875
] | [
-8.974817276000977,
-15.84908676147461,
4.232198715209961,
-6.30667781829834,
-8.891392707824707,
-3.1367504596710205,
4.483474254608154,
1.3526815176010132,
-14.843355178833008,
-3.590980291366577,
-18.11472511291504,
-11.57085132598877,
0.5475706458091736,
10.117897987365723,
6.8607239... |
[H:33][c:16]1[c:18]([c:21]([c:19]([c:17]([c:20]1[C:10](=[O:2])/[C:14](=[C:15](/[C:9](=[O:1])[O:7][H:30])\[O:8][H:31])/[H:32])[H:34])[H:36])[C:25]([H:42])([H:43])[H:44])[H:35].[H:52][C@@:29]([C:13](=[O:5])[N:22]([H:37])[C:26]([H:45])([H:46])[H:47])([C:28]([H:50])([H:51])[C:27]([H:48])([H:49])[C:12](=[O:4])[O-:6])[N:23](... | [
0.6182829737663269,
-1.6933610439300537,
1.209455966949463,
-3.569870948791504,
-2.0464210510253906,
-1.925873041152954,
2.974808931350708,
5.490231037139893,
-0.14979900419712067,
1.3529469966888428,
1.521685004234314,
-2.6998159885406494,
5.813344955444336,
1.5905359983444214,
1.216246... | [
-909482.1875
] | [
-29.56097984313965,
6.167515754699707,
12.793540954589844,
2.922025442123413,
-11.08365249633789,
1.4409124851226807,
0.6895454525947571,
-8.75056266784668,
-3.67386794090271,
13.258481979370117,
7.813724517822266,
10.945122718811035,
-12.904296875,
-6.636422634124756,
8.315855026245117,... |
[H:43][c:17]1[c:13]([c:20]([c:14]([c:21]([c:23]1[N:26]2[C:12](=[C:11]([N:25]([C:8]2=[O:1])[c:22]3[c:15]([c:18]([c:24]([c:19]([c:16]3[H:42])[H:45])[S:36](=[O:4])(=[O:5])[N:29]([H:47])[H:48])[H:44])[H:41])[H:37])[H:38])[F:7])[H:40])[F:6])[H:39].[H:61][C@:35]1([C:34]([C:33]([C:32]([N:28]1[C:9](=[O:2])[C:30]([H:49])([H:50]... | [
-3.161881923675537,
1.8657820224761963,
-1.101580023765564,
3.89579701423645,
-2.3530519008636475,
0.5216659903526306,
4.1862897872924805,
0.34323298931121826,
4.154098033905029,
-6.355587005615234,
-4.269615173339844,
1.2710239887237549,
-4.42136287689209,
-4.4652838706970215,
2.7872169... | [
-1342484
] | [
13.934958457946777,
-15.24948787689209,
-4.914017677307129,
8.44156551361084,
-1.4469897747039795,
7.4243268966674805,
1.8300728797912598,
1.1249290704727173,
-10.03287124633789,
32.29879379272461,
30.086668014526367,
-9.34171199798584,
4.822991371154785,
17.920696258544922,
-39.20535659... |
[H:43][c:17]1[c:13]([c:20]([c:14]([c:21]([c:23]1[N:26]2[C:12](=[C:11]([N:25]([C:8]2=[O:1])[c:22]3[c:15]([c:18]([c:24]([c:19]([c:16]3[H:42])[H:45])[S:36](=[O:4])(=[O:5])[N:29]([H:47])[H:48])[H:44])[H:41])[H:37])[H:38])[F:7])[H:40])[F:6])[H:39].[H:61][C@:35]1([C:34]([C:33]([C:32]([N:28]1[C:9](=[O:2])[C:30]([H:49])([H:50]... | [
-3.4952919483184814,
2.7532460689544678,
-0.9583029747009277,
1.4027429819107056,
-4.219552993774414,
1.600733995437622,
2.1609790325164795,
-0.6266710162162781,
-0.5203909873962402,
-6.563302993774414,
-3.343151092529297,
1.6377249956130981,
-4.671178817749023,
-3.5119729042053223,
3.20... | [
-1342478.625
] | [
12.319862365722656,
-16.359346389770508,
-4.869235992431641,
12.35110092163086,
1.709243655204773,
-7.415926933288574,
3.7562007904052734,
-8.728129386901855,
4.118386268615723,
31.92254638671875,
28.936126708984375,
-8.856891632080078,
6.106484889984131,
15.615004539489746,
-40.04467391... |
[H:54][C@@:27]([C:11](=[O:4])[N:16]([H:31])[C:20]([H:36])([H:37])[H:38])([C:26]([H:52])([H:53])[C:25]([H:50])([H:51])[C:10](=[O:3])[N:14]([H:28])[H:29])[N:18]([H:32])[C:9](=[O:2])[C:19]([H:33])([H:34])[H:35].[H:45][C:23]([H:46])([H:47])[C:24]([H:48])([H:49])[O:7][C:12]1=[N:5][C:13](=[N:6][C:8](=[O:1])[N:15]1[H:30])[N:1... | [
-2.750025987625122,
3.688462018966675,
5.05992317199707,
0.6219210028648376,
-4.963560104370117,
-1.9663079977035522,
0.1830510050058365,
1.8690040111541748,
-2.378453016281128,
-2.0986289978027344,
-2.437688112258911,
-5.401092052459717,
0.887615978717804,
2.593143939971924,
4.279725074... | [
-845479.8125
] | [
-12.758755683898926,
3.161459445953369,
9.965010643005371,
1.7106938362121582,
-3.9770278930664062,
6.545350074768066,
-18.078901290893555,
6.424106121063232,
4.011617183685303,
-5.368408679962158,
2.2284436225891113,
13.214641571044922,
25.474824905395508,
0.2875509262084961,
13.1136617... |
[H:32][C:14]1=[C:15]([N:4]=[C:12]([S:9]1)[Cl:3])[C:27]([H:45])([H:46])[N:23]2[c:18]3[c:19]([c:17]([n:6][c:16]([n:7]3)[N:20]([H:33])[H:34])[N:21]([H:35])[H:36])[N:5]=[C:13]2[H:31].[H:49][C@@:29]([C:11](=[O:2])[N:22]([H:37])[C:26]([H:42])([H:43])[H:44])([C:28]([H:47])([H:48])[O:8][H:30])[N:24]([H:38])[C:10](=[O:1])[C:25]... | [
3.3905200958251953,
1.89096999168396,
-0.03145800158381462,
2.1597249507904053,
-0.1616079956293106,
-4.064228057861328,
-2.4465370178222656,
1.6094980239868164,
-1.3957949876785278,
-2.146667003631592,
-0.5935530066490173,
0.11136899888515472,
-4.775947093963623,
-2.139530897140503,
3.3... | [
-1355789.5
] | [
-0.4791511595249176,
-5.971772193908691,
4.437901973724365,
2.825024127960205,
12.123802185058594,
2.4789576530456543,
11.847010612487793,
-11.145806312561035,
11.813182830810547,
16.284656524658203,
22.517234802246094,
-6.711239337921143,
10.730896949768066,
-0.9553852081298828,
-7.5763... |
[H:45][C:22]1([C:20]([N:15]([C:21]([C:23]([C:24]1([H:49])[N:16]([H:33])[C:8](=[O:1])[C:11]2=[N:4][O:6][N:5]=[C:12]2[N:13]([H:29])[H:30])([H:47])[H:48])([H:43])[H:44])[H:32])([H:41])[H:42])[H:46].[H:53][C@@:26]([C:10](=[O:3])[N:14]([H:31])[C:19]([H:38])([H:39])[H:40])([C@@:27]([H:54])([C:25]([H:50])([H:51])[H:52])[O:7][... | [
-3.1269710063934326,
2.244302988052368,
1.0139650106430054,
-0.07987000048160553,
-0.44060200452804565,
2.9158029556274414,
1.434798002243042,
-2.479127883911133,
-0.6745579838752747,
-5.845171928405762,
0.09784600138664246,
0.18107199668884277,
-7.103816986083984,
1.276224970817566,
1.7... | [
-845403.1875
] | [
-16.675762176513672,
-4.240377426147461,
3.3241989612579346,
-5.298261642456055,
9.635987281799316,
2.6378672122955322,
-8.450370788574219,
-0.4371766448020935,
11.900620460510254,
-32.05297088623047,
23.256418228149414,
34.67652130126953,
-0.47110891342163086,
-36.039100646972656,
-31.4... |
[H:50][C@@:25]1([C:22]([N:16]([C:11]2=[C:12]([N:17]1[H:35])[C:7](=[O:1])[N:14]([C:10](=[N:4]2)[N:13]([H:30])[H:31])[H:32])[H:34])([H:46])[H:47])[C@@:24]([H:49])([C@@:23]([H:48])([C:21]([H:43])([H:44])[H:45])[O:5][H:28])[O:6][H:29].[H:54][C@@:27]([C:9](=[O:3])[N:15]([H:33])[C:20]([H:40])([H:41])[H:42])([C:26]([H:51])([H... | [
0.8940449953079224,
3.987514019012451,
-3.584552049636841,
-3.508466958999634,
-4.439778804779053,
0.12501099705696106,
-2.6200149059295654,
-0.8028759956359863,
0.5522000193595886,
-1.5828399658203125,
1.1406370401382446,
-2.296255111694336,
2.878117084503174,
1.152063012123108,
2.58068... | [
-845473.5625
] | [
9.176424026489258,
17.259010314941406,
-1.6687146425247192,
6.385498046875,
8.856206893920898,
4.380908966064453,
-3.3374149799346924,
-2.642911672592163,
15.685441970825195,
17.646833419799805,
6.8136138916015625,
12.206811904907227,
-9.075480461120605,
-3.6921985149383545,
-8.531427383... |
[H:33][c:16]1[c:14]([c:18]([c:15]([c:17]([c:19]1/[C:13](=[C:12](\[H:29])/[C:8](=[O:1])[N:20]([H:35])[O:7][H:28])/[H:30])[H:34])[H:32])[Cl:6])[H:31].[H:48][C@@:27]([C:11](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:26]([H:46])([H:47])[C:25]([H:44])([H:45])[C:10](=[O:5])[O-:3])[N:22]([H:37])[C:9](=[O:2])[C:23](... | [
-1.838541030883789,
1.2574470043182373,
0.7216709852218628,
2.1549580097198486,
-6.105554103851318,
0.23909300565719604,
0.8112850189208984,
-0.20359499752521515,
2.323467969894409,
0.5000630021095276,
-4.2790679931640625,
-2.54939603805542,
-0.215830996632576,
-1.6708379983901978,
1.060... | [
-1089584.625
] | [
0.4587929844856262,
2.1288061141967773,
-0.8760561347007751,
-5.480511665344238,
4.530215740203857,
-6.64932918548584,
15.62114429473877,
22.167409896850586,
10.48088550567627,
2.522819995880127,
8.46396255493164,
10.923360824584961,
13.603189468383789,
-4.476262092590332,
-16.2307796478... |
[H:37][C@@:21]([C:12](=[O:4])[N:13]([H:23])[C:17]([H:28])([H:29])[H:30])([C:20]([H:35])([H:36])[C:11](=[O:3])[O-:6])[N:14]([H:24])[C:9](=[O:1])[C:16]([H:25])([H:26])[H:27].[H:31][C:18]([H:32])([C:10](=[O:2])[O:8][H:22])[C:19]([H:33])([H:34])[N+:15](=[O:5])[O-:7] | [
-2.0616838932037354,
-4.265552997589111,
-1.9827300310134888,
-1.4289000034332275,
3.7113521099090576,
0.7422459721565247,
3.1763200759887695,
-1.482254981994629,
0.5685060024261475,
0.21137399971485138,
-3.3258070945739746,
2.239406108856201,
1.8736339807510376,
4.500449180603027,
-3.51... | [
-725956.6875
] | [
-10.604304313659668,
-1.0986608266830444,
-10.670028686523438,
25.697418212890625,
14.142125129699707,
10.560237884521484,
-9.095820426940918,
-9.076799392700195,
-8.692787170410156,
-2.6558644771575928,
9.659676551818848,
-7.144357204437256,
-28.988162994384766,
7.439774990081787,
10.89... |
[H:33][c:16]1[c:14]([c:18]([c:15]([c:17]([c:19]1/[C:13](=[C:12](\[H:29])/[C:8](=[O:1])[N:20]([H:35])[O:7][H:28])/[H:30])[H:34])[H:32])[Cl:6])[H:31].[H:48][C@@:27]([C:11](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:26]([H:46])([H:47])[C:25]([H:44])([H:45])[C:10](=[O:3])[O-:5])[N:22]([H:37])[C:9](=[O:2])[C:23](... | [
1.8718780279159546,
-1.1632720232009888,
0.4544140100479126,
-2.287368059158325,
6.085188865661621,
-0.24304600059986115,
0.5212339758872986,
1.955198049545288,
0.6811069846153259,
-1.3510249853134155,
3.7824819087982178,
-3.032090902328491,
-0.010449999943375587,
0.713683009147644,
2.40... | [
-1089584.125
] | [
-0.35992157459259033,
-1.3854469060897827,
-0.9279583096504211,
3.9026331901550293,
-5.035658836364746,
-7.071760177612305,
-16.755855560302734,
1.73392653465271,
-13.60047721862793,
0.6518339514732361,
-5.9031829833984375,
12.94299602508545,
-10.24301528930664,
-19.91229820251465,
16.29... |
[H:33][c:16]1[c:14]([c:18]([c:15]([c:17]([c:19]1/[C:13](=[C:12](\[H:29])/[C:8](=[O:1])[N:20]([H:35])[O:7][H:28])/[H:30])[H:34])[H:32])[Cl:6])[H:31].[H:48][C@@:27]([C:11](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:26]([H:46])([H:47])[C:25]([H:44])([H:45])[C:10](=[O:3])[O-:5])[N:22]([H:37])[C:9](=[O:2])[C:23](... | [
3.7327539920806885,
0.8363000154495239,
-2.540411949157715,
-3.1092851161956787,
-4.056623935699463,
-0.718487024307251,
0.4823459982872009,
1.0371710062026978,
0.9649270176887512,
-0.8265050053596497,
-5.406248092651367,
2.7286128997802734,
1.219290018081665,
-0.8888120055198669,
1.7136... | [
-1089600.875
] | [
1.1815046072006226,
0.5590458512306213,
-7.93323278427124,
-1.4230848550796509,
-2.1410531997680664,
-9.103562355041504,
-19.847475051879883,
7.883188724517822,
0.6427766680717468,
-3.2680160999298096,
7.277585506439209,
-0.358081191778183,
-6.361108303070068,
-27.859886169433594,
9.7578... |
[H:24][c:13]1[c:15]([c:14]([n:8][c:12]([n:7]1)[H:23])[N:16]([H:25])[H:26])[C:6]#[N:1].[H:37][C@@:22]([C:11](=[O:4])[N:17]([H:27])[C:20]([H:32])([H:33])[H:34])([C:21]([H:35])([H:36])[C:10](=[O:3])[O-:5])[N:18]([H:28])[C:9](=[O:2])[C:19]([H:29])([H:30])[H:31] | [
1.6493849754333496,
1.745959997177124,
-0.6303210258483887,
-1.0901240110397339,
-0.15233799815177917,
-1.9597020149230957,
0.8630639910697937,
0.24538199603557587,
3.7614901065826416,
1.1027920246124268,
-3.325674057006836,
-0.11532899737358093,
0.3559879958629608,
-1.8428980112075806,
... | [
-687700.1875
] | [
-17.00324058532715,
30.935068130493164,
-14.800382614135742,
-3.4934322834014893,
12.338299751281738,
-17.916404724121094,
-9.190093040466309,
1.6090298891067505,
-11.376715660095215,
-3.7136428356170654,
5.2129902839660645,
0.3739059865474701,
-3.716599225997925,
-22.38861656188965,
4.2... |
[H:38][c:15]1[n:6][c:17]2[c:18]([c:16]([n:5]1)[N:21]([H:43])[H:44])[N:4]=[C:14]([N:23]2[C@:29]3([C@:31]([C@:32]([C@@:30]([O:8]3)([H:58])[C:27]([H:53])([H:54])[O:7][N:19]([H:39])[H:40])([H:60])[O:10][H:36])([H:59])[O:9][H:35])[H:57])[H:37].[H:63][C@@:34]([C:13](=[O:3])[N:22]([H:45])[C:26]([H:50])([H:51])[H:52])([C:33]([... | [
-1.1468110084533691,
-2.996687889099121,
-6.450626850128174,
1.4016319513320923,
-2.2112181186676025,
-0.6230949759483337,
-3.8170270919799805,
-3.2263259887695312,
-2.6209309101104736,
0.9112480282783508,
1.0084069967269897,
1.2621819972991943,
-2.632293939590454,
0.019401999190449715,
... | [
-1081075.5
] | [
-1.3944531679153442,
4.353049278259277,
-2.867035388946533,
-12.105839729309082,
3.8782835006713867,
1.5447216033935547,
11.375520706176758,
-0.9788810610771179,
-4.938938617706299,
-5.285445213317871,
10.306962966918945,
4.591213226318359,
-25.898685455322266,
22.76275062561035,
18.1808... |
[H:41][c:17]1[c:18]([c:21]([c:20]([c:22]([c:19]1[H:43])[N:25]([H:48])[C:15](=[O:4])[C:33]([H:63])([H:64])[P:36](=[O:7])([O:10][H:39])[O:11][H:40])[H:44])[N:24]([H:47])[C:14](=[O:3])[C:32]([H:61])([H:62])[P:35](=[O:6])([O:8][H:37])[O:9][H:38])[H:42].[H:65][C@@:34]([C:16](=[O:5])[N:26]([H:49])[C:29]([H:54])([H:55])[H:56]... | [
-2.7988600730895996,
3.9062280654907227,
3.788011074066162,
1.8575350046157837,
0.026081999763846397,
1.9670449495315552,
0.9352800250053406,
2.4456069469451904,
-3.224212884902954,
0.4160049855709076,
-5.785090923309326,
-5.019052028656006,
1.6005029678344727,
3.4943840503692627,
4.6824... | [
-1561058.625
] | [
6.389847755432129,
6.970912933349609,
-4.413197994232178,
-17.218828201293945,
-22.532943725585938,
-19.051464080810547,
7.505148887634277,
11.521100044250488,
-13.715597152709961,
-15.941305160522461,
-14.839534759521484,
-8.925456047058105,
-2.3642306327819824,
-1.4188313484191895,
-4.... |
[H:33][c:16]1[c:14]([c:18]([c:15]([c:17]([c:19]1/[C:13](=[C:12](\[H:29])/[C:8](=[O:1])[N:20]([H:35])[O:7][H:28])/[H:30])[H:34])[H:32])[Cl:6])[H:31].[H:48][C@@:27]([C:11](=[O:4])[N:21]([H:36])[C:24]([H:41])([H:42])[H:43])([C:26]([H:46])([H:47])[C:25]([H:44])([H:45])[C:10](=[O:3])[O-:5])[N:22]([H:37])[C:9](=[O:2])[C:23](... | [
-4.051454067230225,
-1.0519789457321167,
-0.8613330125808716,
3.9391980171203613,
4.488554954528809,
-2.050887107849121,
0.24644799530506134,
-0.752780020236969,
1.1807570457458496,
1.9018570184707642,
5.543395042419434,
1.5029879808425903,
-0.17848199605941772,
1.3157880306243896,
1.797... | [
-1089610.625
] | [
-4.17191743850708,
-2.246922254562378,
-5.689012050628662,
2.6817164421081543,
1.0235023498535156,
-9.546006202697754,
18.14363670349121,
-2.8256657123565674,
-0.22632698714733124,
0.015803437680006027,
-4.936185359954834,
-3.665619373321533,
4.720012187957764,
25.504562377929688,
5.6219... |
[H:32][c:12]1[c:11]([c:15]([c:20]([c:21]([c:16]1[H:36])[C:26]([H:43])([H:44])[C:8](=[O:2])[O:6][H:29])[N:22]([H:37])[c:19]2[c:17]([c:13]([c:10]([c:14]([c:18]2[Cl:5])[H:34])[H:30])[H:33])[Cl:4])[H:35])[H:31].[H:40][C:25]([H:41])([H:42])[C:7](=[O:1])[N:24]([H:39])[C:28]([H:48])([H:49])[C:9](=[O:3])[N:23]([H:38])[C:27]([H... | [
0.1859789937734604,
1.1074860095977783,
-5.810241222381592,
-0.8327100276947021,
3.7419779300689697,
-0.02680099941790104,
1.408642053604126,
-0.3561890125274658,
-1.5431870222091675,
2.951436996459961,
-1.1472070217132568,
2.278527021408081,
-2.464301109313965,
-2.2255470752716064,
2.32... | [
-1331760
] | [
2.181685447692871,
-1.3691051006317139,
9.867029190063477,
-19.761720657348633,
-20.5817813873291,
11.83739185333252,
3.097033739089966,
16.454574584960938,
6.123066425323486,
-15.042048454284668,
-6.383971691131592,
0.9185405373573303,
10.563604354858398,
-0.48567909002304077,
0.5371046... |
[H:41][c:17]1[c:18]([c:21]([c:20]([c:22]([c:19]1[H:43])[N:25]([H:48])[C:15](=[O:4])[C:33]([H:63])([H:64])[P:36](=[O:7])([O:10][H:39])[O:11][H:40])[H:44])[N:24]([H:47])[C:14](=[O:3])[C:32]([H:61])([H:62])[P:35](=[O:6])([O:8][H:37])[O:9][H:38])[H:42].[H:65][C@@:34]([C:16](=[O:5])[N:26]([H:49])[C:29]([H:54])([H:55])[H:56]... | [
3.2181410789489746,
4.532526016235352,
-6.248273849487305,
-2.2672300338745117,
3.4167320728302,
-4.62647008895874,
-0.789156973361969,
2.58017897605896,
4.031609058380127,
-1.3913300037384033,
-5.647442817687988,
2.2890169620513916,
1.2524759769439697,
2.1591460704803467,
-8.13079643249... | [
-1561042.125
] | [
-7.415930271148682,
-9.200839042663574,
-1.5695195198059082,
4.406084060668945,
1.2149542570114136,
-18.444839477539062,
7.874196529388428,
10.452579498291016,
-13.412187576293945,
-15.289556503295898,
-14.806391716003418,
-7.062796115875244,
-2.930142402648926,
-0.335041880607605,
18.22... |
[H:38][C:10]1=[C:11]([C:6](=[O:1])[C:12](=[C:15]2[C:16](=[C:14]1[C:25]([H:48])([H:49])[H:50])[C:29]([C@@:31]([C:30]([C:28]2([H:57])[H:58])([H:61])[H:62])([H:63])[C:17](=[C:9]([H:36])[H:37])[C:26]([H:51])([H:52])[H:53])([H:59])[H:60])[O:5][H:35])[O:4][H:34].[H:39][C:13]1=[C:18]([N:23]([C:19](=[N+:20]1[H:41])[H:40])[H:44... | [
-0.9934409856796265,
-4.448637008666992,
-0.32373300194740295,
2.264543056488037,
-1.915963053703308,
-3.4201478958129883,
3.2672789096832275,
3.8213770389556885,
-3.4209299087524414,
1.0833580493927002,
-5.004014015197754,
1.2097309827804565,
-2.686829090118408,
-2.5657529830932617,
-0.... | [
-959675.375
] | [
-7.206637859344482,
-11.513562202453613,
-9.877943992614746,
3.626304864883423,
-3.656451940536499,
0.10055406391620636,
-5.331007957458496,
-9.514094352722168,
-0.9078788161277771,
-29.179895401000977,
20.065773010253906,
-4.109791278839111,
4.217318058013916,
-6.273079872131348,
12.946... |
[H:35][C:15]1=[C:14]([C:12](=[N:4][N:25]1[C:29]([H:51])([H:52])[H:53])[H:34])[c:17]2[c:19]([n:7][c:18]([c:16]([n:6]2)[C:9](=[O:1])[N:21]([H:38])/[C:13](=[N:5]/[H:32])/[N:20]([H:36])[H:37])[N:22]([H:39])[H:40])[N:23]([H:41])[H:42].[H:56][C@@:31]([C:11](=[O:3])[N:24]([H:43])[C:28]([H:48])([H:49])[H:50])([C:30]([H:54])([H... | [
2.561706066131592,
-0.6578390002250671,
0.5759890079498291,
-0.24596700072288513,
2.121140956878662,
6.781787872314453,
-1.1172850131988525,
1.1107300519943237,
2.1863019466400146,
0.1236409991979599,
-2.3391220569610596,
-6.417457103729248,
5.203756809234619,
0.038784001022577286,
-2.49... | [
-958872.625
] | [
-4.781613349914551,
-2.1868698596954346,
-5.132869243621826,
-6.161602020263672,
3.5474250316619873,
-5.188013076782227,
2.567093849182129,
4.387915134429932,
4.696105003356934,
-17.15753936767578,
-9.0518217086792,
-2.8833107948303223,
-16.333969116210938,
-13.753150939941406,
-49.47864... |
[H:35][C:15]1=[C:14]([C:12](=[N:4][N:25]1[C:29]([H:51])([H:52])[H:53])[H:34])[c:17]2[c:19]([n:7][c:18]([c:16]([n:6]2)[C:9](=[O:1])[N:21]([H:38])/[C:13](=[N:5]/[H:32])/[N:20]([H:36])[H:37])[N:22]([H:39])[H:40])[N:23]([H:41])[H:42].[H:56][C@@:31]([C:11](=[O:3])[N:24]([H:43])[C:28]([H:48])([H:49])[H:50])([C:30]([H:54])([H... | [
3.1104331016540527,
1.635915994644165,
-0.06663200259208679,
0.4964210093021393,
-3.4866650104522705,
3.0910251140594482,
-1.608046054840088,
-1.7735400199890137,
6.2880449295043945,
0.6235209703445435,
0.09241899847984314,
-7.059675216674805,
5.691092014312744,
2.507949113845825,
-3.141... | [
-958861
] | [
-7.867036819458008,
2.273160934448242,
-5.385122776031494,
3.285914897918701,
-0.37017181515693665,
-0.2828100025653839,
2.814648151397705,
13.320931434631348,
-6.851267337799072,
-17.25568389892578,
-9.371744155883789,
-3.0413262844085693,
-17.194557189941406,
-10.625641822814941,
-49.0... |
[H:45][c:20]1[c:18]([c:22]([c:19]([c:21]([c:23]1[C:33]([H:67])([H:68])[C@@:34]([H:69])([C:13](=[O:2])[N:24]([H:47])[C:30]([H:60])([H:61])[H:62])[N:25]([H:48])[C:12](=[O:1])[C:26]([H:49])([H:50])[H:51])[H:46])[H:44])[O:6][H:37])[H:43].[H:42][C:16](=[C:14]([C:27]([H:52])([H:53])[H:54])[C:28]([H:55])([H:56])[H:57])[C:31](... | [
-4.8981170654296875,
2.38517689704895,
0.9486050009727478,
-7.211441993713379,
0.5668709874153137,
1.6593350172042847,
7.711644172668457,
-0.2830379903316498,
3.8418900966644287,
7.862146854400635,
1.385241985321045,
1.5917739868164062,
1.9552160501480103,
0.027406999841332436,
1.6717280... | [
-3099144
] | [
-7.2063469886779785,
-6.958887577056885,
-9.708466529846191,
8.370221138000488,
8.069704055786133,
-11.136274337768555,
-24.76165199279785,
-0.08058958500623703,
-38.195465087890625,
-3.3222970962524414,
-20.531808853149414,
16.01915168762207,
11.77327823638916,
-1.1123238801956177,
-10.... |
[H:30][c:10]1[c:11]([c:16]([c:21]([c:19]([c:13]1[H:33])[C:7](=[O:1])[O:6][H:29])[N:22]([H:37])[c:20]2[c:14]([c:17]([c:12]([c:18]([c:15]2[H:35])[Cl:5])[H:32])[Cl:4])[H:34])[H:36])[H:31].[H:49][C@@:28]([C:9](=[O:3])[N:23]([H:38])[C:26]([H:43])([H:44])[H:45])([C:27]([H:46])([H:47])[H:48])[N:24]([H:39])[C:8](=[O:2])[C:25](... | [
-1.8629449605941772,
2.6787190437316895,
-4.26622200012207,
1.7443790435791016,
1.6603410243988037,
5.198133945465088,
-0.7926639914512634,
-2.3552989959716797,
2.1798288822174072,
-0.34845399856567383,
-4.177499771118164,
-0.9639840126037598,
-0.9568880200386047,
-3.6387150287628174,
-6... | [
-1331769.375
] | [
-0.3946056663990021,
19.370187759399414,
1.1520061492919922,
7.802557945251465,
4.393844127655029,
3.2324485778808594,
-2.23153018951416,
9.958717346191406,
2.8943235874176025,
-1.6577600240707397,
7.810405731201172,
-9.75888729095459,
0.8024711608886719,
3.8275930881500244,
9.2498798370... |
[H:41][c:17]1[c:18]([c:21]([c:20]([c:22]([c:19]1[H:43])[N:25]([H:48])[C:15](=[O:4])[C:33]([H:63])([H:64])[P:36](=[O:7])([O:10][H:39])[O:11][H:40])[H:44])[N:24]([H:47])[C:14](=[O:3])[C:32]([H:61])([H:62])[P:35](=[O:6])([O:8][H:37])[O:9][H:38])[H:42].[H:65][C@@:34]([C:16](=[O:5])[N:26]([H:49])[C:29]([H:54])([H:55])[H:56]... | [
-0.930616021156311,
1.9709709882736206,
-6.522535800933838,
0.4656600058078766,
-1.2882030010223389,
-1.4459559917449951,
-2.7222719192504883,
0.10392200201749802,
6.018925189971924,
3.0669970512390137,
-2.956681966781616,
0.40640899538993835,
-2.940977096557617,
-0.668425977230072,
-4.3... | [
-1561060.875
] | [
-0.7282826900482178,
-5.452195167541504,
8.08906078338623,
15.97523021697998,
12.249849319458008,
17.138107299804688,
-11.001233100891113,
-12.366276741027832,
16.928791046142578,
6.849527835845947,
-3.523261547088623,
-2.2186155319213867,
2.8643839359283447,
9.090092658996582,
4.5314583... |
[H:34][C:4]#[C:5][C:24]([H:46])([H:47])[O:7][c:18]1[c:16]([c:14]([c:15]([c:17]([c:19]1[C:28]([H:56])([H:57])[C:30]([H:60])([H:61])[C:31]([H:62])([H:63])[C:29]([H:58])([H:59])[C:27]([H:54])([H:55])[C:9](=[O:2])[O:6][H:35])[H:41])[H:39])[H:38])[H:40].[H:36][C:11]1=[C:12]([N:23]([C:13](=[N+:20]1[H:42])[H:37])[H:45])[C:32]... | [
7.4268951416015625,
-5.0295939445495605,
-2.335165023803711,
-0.5694649815559387,
4.642395973205566,
1.1891130208969116,
6.04683780670166,
0.01785700023174286,
-2.418874979019165,
-6.663454055786133,
-3.8447940349578857,
2.798258066177368,
-6.132777214050293,
-2.7512741088867188,
2.75842... | [
-959661
] | [
-3.3791072368621826,
-0.0598614327609539,
-1.2325661182403564,
28.54351043701172,
-11.214438438415527,
4.2221455574035645,
-8.15545654296875,
1.0533174276351929,
4.234384536743164,
16.626323699951172,
33.573036193847656,
-1.0236670970916748,
-18.003742218017578,
-38.691993713378906,
-0.6... |
[H:35][C:6]#[C:7][C:15]1=[C:17]([N:23]([C:12](=[O:2])[N:20]([C:11]1=[O:1])[H:41])[C@:29]2([C@@:30]([C@:32]([C@@:31]([O:9]2)([H:56])[C:28]([H:52])([H:53])[O:8][H:36])([H:57])[O:10][H:37])([H:55])[F:5])[H:54])[H:39].[H:38][C:16]1=[C:18]([N:25]([C:19](=[N+:21]1[H:42])[H:40])[H:45])[C:33]([H:58])([H:59])[C@@:34]([H:60])([C... | [
5.962686061859131,
1.838852047920227,
3.2330589294433594,
3.387752056121826,
4.074840068817139,
0.46067801117897034,
0.6000739932060242,
-2.8837549686431885,
-2.436405897140503,
-3.3027169704437256,
-1.959794044494629,
-3.118725061416626,
0.7735679745674133,
1.1026979684829712,
0.4995549... | [
-1087223.75
] | [
-12.124946594238281,
-5.828885555267334,
8.862722396850586,
-19.569093704223633,
6.217431545257568,
-1.8160943984985352,
-3.177971839904785,
14.5404691696167,
-8.545379638671875,
3.920830726623535,
-0.5090077519416809,
13.461590766906738,
9.323800086975098,
-17.396141052246094,
6.8597731... |
[H:42][c:16]1[c:19]([c:24]([c:15]([n:6][c:14]1[H:40])[H:41])[C:35]([H:62])([H:63])[N:28]([H:50])[c:22]2[c:17]([c:20]([c:23]([c:18]([c:21]2[C:8](=[O:1])[N:25]([H:46])[H:47])[H:44])[N+:30](=[O:4])[O-:5])[O:7][C:32]([H:53])([H:54])[H:55])[H:43])[H:45].[H:38][C:11]1=[C:12]([N:31]([C:13](=[N+:26]1[H:48])[H:39])[H:52])[C:36]... | [
-2.204525947570801,
0.948173999786377,
-2.4417529106140137,
1.940284013748169,
-0.820809006690979,
-4.1065449714660645,
3.5941050052642822,
0.9428859949111938,
0.13665799796581268,
-6.7657551765441895,
4.467069149017334,
1.674178957939148,
-7.415359020233154,
3.143826961517334,
0.0770319... | [
-1118890.5
] | [
25.227006912231445,
-17.094873428344727,
19.826475143432617,
-4.461004257202148,
9.657124519348145,
-16.60719871520996,
-3.008244276046753,
5.858315467834473,
-15.438681602478027,
9.936915397644043,
-21.408384323120117,
-20.297800064086914,
22.016109466552734,
8.409433364868164,
11.50828... |
[H:40][c:16]1[c:12]([c:20]([c:13]([c:17]([c:22]1[C@:31]([H:57])([C:30]([C:10](=[O:2])[O:6][H:34])([F:4])[F:5])[N:25]([H:45])[H:46])[H:41])[H:37])[O:8][C:27]([H:48])([H:49])[H:50])[H:36].[H:42][c:18]1[c:14]([c:21]([c:15]([c:19]([c:23]1[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:11](=[O:3])[N:24]([H:44])[C:29]([H:54])([H:5... | [
-6.298933982849121,
3.5246520042419434,
0.26651298999786377,
3.620069980621338,
1.0274920463562012,
-1.0784939527511597,
-2.0644640922546387,
3.9521260261535645,
1.377236008644104,
2.554447889328003,
-1.9330899715423584,
-2.096426010131836,
4.656486988067627,
-1.7109509706497192,
-2.6833... | [
-1047948
] | [
5.388057708740234,
-4.408602714538574,
0.7518638968467712,
-3.3877804279327393,
-30.316722869873047,
-36.963645935058594,
-7.049670696258545,
-6.907026767730713,
-6.531611442565918,
9.700408935546875,
8.263138771057129,
2.9241089820861816,
-7.248861312866211,
5.764376640319824,
4.3752942... |
[H:41][c:14]1[c:18]([c:25]([c:22]([c:16]([c:19]1[O:7][H:37])[H:43])[O:10][H:40])[S:36](=[O:4])(=[O:5])[N:28]2[C:31]([c:23]3[c:17]([c:20]([c:15]([c:21]([c:24]3[C:32]2([H:56])[H:57])[O:9][H:39])[H:42])[O:8][H:38])[H:44])([H:54])[H:55])[H:45].[H:62][C@@:35]([C:13](=[O:3])[N:26]([H:46])[C:30]([H:51])([H:52])[H:53])([C:34](... | [
1.422752022743225,
1.3832730054855347,
-5.697455883026123,
4.087978839874268,
-0.14309599995613098,
0.4134800136089325,
2.6664578914642334,
-2.94569993019104,
-4.487209796905518,
-4.303005218505859,
-1.477431058883667,
4.652767181396484,
-5.50734806060791,
-2.1234118938446045,
2.64226603... | [
-1361020.375
] | [
-10.489611625671387,
3.827512502670288,
-2.3667304515838623,
-5.277839183807373,
-14.12301254272461,
5.405935287475586,
-8.121809959411621,
8.340052604675293,
0.5136383771896362,
-12.088086128234863,
33.046165466308594,
-25.725866317749023,
23.422473907470703,
49.21239471435547,
2.579724... |
[H:41][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:43])[H:45])[C:13]2=[N:6][C:14](=[C:16]([N:26]2[H:48])[C:8](=[O:1])[O:7][H:38])[C:9](=[O:2])[N:29]([C:34]([H:59])([H:60])[H:61])[C:35]([H:62])([H:63])[C:11](=[O:4])[N:25]([H:46])[H:47])[H:44])[H:42].[H:39][C:15]1=[C:17]([N:31]([C:18](=[N+:27]1[H:49])[H:40])[H:52])[C:36]... | [
2.474829912185669,
6.259069919586182,
-0.15145500004291534,
2.62893009185791,
5.63948392868042,
2.9551949501037598,
-3.4610071182250977,
-6.4207539558410645,
-3.7643330097198486,
5.3546929359436035,
3.701154947280884,
5.155206203460693,
-5.4740519523620605,
-1.6117000579833984,
-1.846586... | [
-1118983.5
] | [
-9.165741920471191,
-17.16440200805664,
-13.362615585327148,
9.997922897338867,
-19.647537231445312,
-17.074018478393555,
3.1511545181274414,
-0.8513222932815552,
0.4326871335506439,
-16.611276626586914,
1.7313793897628784,
-24.352619171142578,
-3.5962440967559814,
-4.179261207580566,
8.... |
[H:46][C@:22]([C:13](=[O:3])[C:18]([H:37])([H:38])[O:9][P:24](=[O:4])([O:7][H:27])[O:8][H:28])([C@@:23]([H:47])([C:21]([H:44])([H:45])[S:10][C:16]([H:31])([H:32])[H:33])[O:6][H:26])[O:5][H:25].[H:34][C:17]([H:35])([H:36])[C:11](=[O:1])[N:15]([H:30])[C:20]([H:42])([H:43])[C:12](=[O:2])[N:14]([H:29])[C:19]([H:39])([H:40]... | [
0.7050610184669495,
0.63223797082901,
-4.722352981567383,
3.7200160026550293,
0.7118610143661499,
-0.7172480225563049,
-3.7807159423828125,
0.030037999153137207,
2.7349319458007812,
-1.7372510433197021,
1.3893519639968872,
-1.8184219598770142,
-2.7153520584106445,
-2.3048698902130127,
3.... | [
-1229470
] | [
-6.735360145568848,
3.5300660133361816,
-4.553501605987549,
3.548672676086426,
-7.918837070465088,
3.3226101398468018,
39.47728729248047,
-7.264707088470459,
-23.63664436340332,
5.734609127044678,
8.036306381225586,
16.96210289001465,
9.030125617980957,
18.82482147216797,
-14.79548358917... |
[H:41][c:19]1[c:20]([c:22]([c:24]([c:23]([c:21]1[H:43])[H:45])[C:13]2=[N:6][C:14](=[C:16]([N:26]2[H:48])[C:8](=[O:1])[O:7][H:38])[C:9](=[O:2])[N:29]([C:34]([H:59])([H:60])[H:61])[C:35]([H:62])([H:63])[C:11](=[O:4])[N:25]([H:46])[H:47])[H:44])[H:42].[H:39][C:15]1=[C:17]([N:31]([C:18](=[N+:27]1[H:49])[H:40])[H:52])[C:36]... | [
2.6651198863983154,
5.686655044555664,
-3.5555219650268555,
2.8511900901794434,
5.0437211990356445,
-0.43682798743247986,
-4.169414043426514,
-0.873337984085083,
4.487505912780762,
5.530364036560059,
3.176913022994995,
1.730705976486206,
-6.190961837768555,
-4.67661714553833,
1.545549035... | [
-1118986
] | [
-7.808938503265381,
-17.170856475830078,
-13.479472160339355,
10.436323165893555,
-17.62142562866211,
-17.562259674072266,
0.3336734473705292,
7.645081996917725,
2.5709846019744873,
-16.385513305664062,
3.2322161197662354,
-23.1958065032959,
4.213868618011475,
8.157553672790527,
-6.90058... |
[H:40][c:18]1[c:15]([c:20]([c:24]2[c:26]([c:23]1[O:9][H:36])[C:11](=[O:1])[c:25]3[c:22]([c:17]([c:19]([c:16]([c:21]3[O:8][H:35])[H:38])[O:6][H:33])[H:39])[O:10]2)[O:7][H:34])[H:37].[H:51][C@@:32]([C:14](=[O:4])[N:27]([H:41])[C:30]([H:46])([H:47])[H:48])([C:31]([H:49])([H:50])[C:13](=[O:5])[O-:3])[N:28]([H:42])[C:12](=[... | [
0.37047600746154785,
-2.481851100921631,
-0.7776839733123779,
-1.658115029335022,
1.5837680101394653,
3.4706850051879883,
3.138758897781372,
2.85459303855896,
1.401993989944458,
1.0047550201416016,
1.8171299695968628,
5.064980983734131,
1.723904013633728,
4.2652130126953125,
0.4622319936... | [
-1026365.1875
] | [
11.58520221710205,
-7.463071346282959,
18.517587661743164,
8.860671997070312,
-1.935301423072815,
-3.3259801864624023,
11.205721855163574,
-16.26995277404785,
7.366842269897461,
-7.367959022521973,
-7.232107639312744,
1.2973581552505493,
-14.134918212890625,
-4.969493865966797,
-0.816397... |
[H:46][c:18]1[c:14]([c:22]([c:15]([c:19]([c:24]1[C:37]([c:25]2[c:20]([c:16]([c:23]([c:17]([c:21]2[H:49])[H:45])[O:10][H:41])[H:44])[H:48])([C:33]([F:3])([F:4])[F:5])[C:34]([F:6])([F:7])[F:8])[H:47])[H:43])[O:9][H:40])[H:42].[H:69][C@@:39]([C:12](=[O:2])[N:27]([H:52])[C:32]([H:60])([H:61])[H:62])([C:38]([H:67])([H:68])[... | [
-6.462612152099609,
2.6942200660705566,
-2.1620209217071533,
-4.044569969177246,
6.453709125518799,
-0.009190999902784824,
6.984201908111572,
-3.6272969245910645,
-2.839061975479126,
4.9368672370910645,
-4.392222881317139,
-2.9822919368743896,
5.333773136138916,
-2.2849249839782715,
-3.3... | [
-1321776.25
] | [
-1.8286356925964355,
4.826199054718018,
8.404024124145508,
-1.9637718200683594,
-0.3712509274482727,
-2.019289493560791,
-27.71587371826172,
6.908090591430664,
8.598369598388672,
11.29777717590332,
15.744197845458984,
9.737577438354492,
5.762202262878418,
-13.35745906829834,
14.793357849... |
[H:40][c:16]1[c:12]([c:20]([c:13]([c:17]([c:22]1[C@:31]([H:57])([C:30]([C:10](=[O:2])[O:6][H:34])([F:4])[F:5])[N:25]([H:45])[H:46])[H:41])[H:37])[O:8][C:27]([H:48])([H:49])[H:50])[H:36].[H:42][c:18]1[c:14]([c:21]([c:15]([c:19]([c:23]1[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:11](=[O:3])[N:24]([H:44])[C:29]([H:54])([H:5... | [
0.0054870001040399075,
-1.2765170335769653,
-6.50953483581543,
-1.2073509693145752,
4.079189777374268,
4.22157096862793,
0.6201249957084656,
2.733130931854248,
-7.013492107391357,
-2.6104350090026855,
1.2846070528030396,
3.5227580070495605,
-0.7037220001220703,
1.2421029806137085,
2.4389... | [
-1047933.3125
] | [
11.02694034576416,
6.490750312805176,
-0.1660386621952057,
-5.181281566619873,
-27.186365127563477,
-36.157257080078125,
-12.381876945495605,
1.6111786365509033,
9.580222129821777,
6.886327266693115,
7.729240894317627,
2.148880958557129,
-4.931981563568115,
1.1034799814224243,
4.00374937... |
[H:36][c:14]1[c:15]([c:18]([c:23]([c:19]([c:16]1[H:38])[H:41])[C:10](=[O:2])[N:26]([H:44])[c:25]2[c:21]([c:17]([c:20]([c:24]([c:22]2[O:8][H:35])[C:9](=[O:1])[O:7][H:34])[H:42])[H:39])[H:43])[H:40])[H:37].[H:57][C@@:33]([C:13](=[O:5])[N:27]([H:45])[C:30]([H:50])([H:51])[H:52])([C:32]([H:55])([H:56])[C:31]([H:53])([H:54]... | [
-3.3333189487457275,
8.779837608337402,
-2.666045904159546,
-0.169856995344162,
2.1411819458007812,
-0.3983690142631531,
4.269440174102783,
-3.6134629249572754,
-2.0182011127471924,
-0.5716140270233154,
-5.419701099395752,
2.75517201423645,
1.0721839666366577,
-1.7606910467147827,
-1.197... | [
-1015997.3125
] | [
-26.872777938842773,
-17.08563995361328,
8.668888092041016,
-10.370489120483398,
4.625851154327393,
-0.4670462906360626,
-7.228175640106201,
4.353260517120361,
-0.2123686969280243,
3.1544926166534424,
15.96730899810791,
-11.380505561828613,
-4.316866397857666,
-9.405332565307617,
0.84608... |
[H:35][C:6]#[C:7][C:15]1=[C:17]([N:23]([C:12](=[O:2])[N:20]([C:11]1=[O:1])[H:41])[C@:29]2([C@@:30]([C@:32]([C@@:31]([O:9]2)([H:56])[C:28]([H:52])([H:53])[O:8][H:36])([H:57])[O:10][H:37])([H:55])[F:5])[H:54])[H:39].[H:38][C:16]1=[C:18]([N:25]([C:19](=[N+:21]1[H:42])[H:40])[H:45])[C:33]([H:58])([H:59])[C@@:34]([H:60])([C... | [
-5.596192836761475,
-4.192709922790527,
-2.1206789016723633,
-4.379732131958008,
-0.0478070005774498,
-2.895297050476074,
-1.0403170585632324,
-0.22110000252723694,
3.5502281188964844,
3.0714399814605713,
2.587575912475586,
2.913043975830078,
-0.8064519762992859,
-0.6422970294952393,
-0.... | [
-1087211.625
] | [
15.307506561279297,
-6.488837718963623,
-1.7823257446289062,
16.075963973999023,
12.206785202026367,
-8.990388870239258,
-9.416251182556152,
-9.428584098815918,
4.006093502044678,
3.3693206310272217,
-7.646409034729004,
-5.492824077606201,
0.23693178594112396,
-11.937767028808594,
10.300... |
[H:40][c:16]1[c:12]([c:20]([c:13]([c:17]([c:22]1[C@:31]([H:57])([C:30]([C:10](=[O:2])[O:6][H:34])([F:4])[F:5])[N:25]([H:45])[H:46])[H:41])[H:37])[O:8][C:27]([H:48])([H:49])[H:50])[H:36].[H:42][c:18]1[c:14]([c:21]([c:15]([c:19]([c:23]1[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:11](=[O:3])[N:24]([H:44])[C:29]([H:54])([H:5... | [
-4.159031867980957,
0.7787870168685913,
-1.2565619945526123,
3.060044050216675,
4.276580810546875,
-2.0610859394073486,
-1.2172060012817383,
-2.5671489238739014,
-0.9868280291557312,
1.7691709995269775,
1.4152250289916992,
-2.858922004699707,
3.8105969429016113,
1.4271830320358276,
-3.71... | [
-1047952.1875
] | [
6.87908411026001,
0.9461974501609802,
-3.4411423206329346,
-4.420637607574463,
-29.822017669677734,
-36.3442268371582,
1.2542369365692139,
9.367400169372559,
2.315929889678955,
8.402499198913574,
6.537412643432617,
-0.454934298992157,
-11.033597946166992,
4.842329978942871,
5.99002075195... |
[H:28][c:15]1[c:17]([c:20]([c:18]([c:19]([c:16]1[H:29])[Cl:5])[H:31])[O:10][C:24]([H:37])([H:38])[C-:14]2[N:7]=[N:6][N:9]=[N:8]2)[H:30].[H:44][C@@:27]([C:13](=[O:3])[N:21]([H:32])[C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[C:12](=[O:4])[O-:2])[N:22]([H:33])[C:11](=[O:1])[C:23]([H:34])([H:35])[H:36] | [
4.867691993713379,
0.3650749921798706,
-5.128444194793701,
1.1023809909820557,
1.1724079847335815,
-0.06952600181102753,
3.419624090194702,
-1.739406943321228,
-1.3839739561080933,
-0.7814890146255493,
0.7582849860191345,
-1.1638209819793701,
-0.7963640093803406,
-2.7954320907592773,
-0.... | [
-1096136.625
] | [
4.646001815795898,
-3.0242018699645996,
-13.937533378601074,
23.626758575439453,
-3.6940958499908447,
-0.24713221192359924,
-8.091050148010254,
3.0262296199798584,
-9.369977951049805,
3.243299961090088,
-10.681283950805664,
-12.821616172790527,
-4.798914432525635,
2.399322748184204,
6.65... |
[H:40][c:16]1[c:12]([c:20]([c:13]([c:17]([c:22]1[C@:31]([H:57])([C:30]([C:10](=[O:2])[O:6][H:34])([F:4])[F:5])[N:25]([H:45])[H:46])[H:41])[H:37])[O:8][C:27]([H:48])([H:49])[H:50])[H:36].[H:42][c:18]1[c:14]([c:21]([c:15]([c:19]([c:23]1[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:11](=[O:3])[N:24]([H:44])[C:29]([H:54])([H:5... | [
-0.25053998827934265,
-1.7446479797363281,
5.891663074493408,
0.7802730202674866,
4.2913970947265625,
-4.445985794067383,
-1.7180060148239136,
2.4185171127319336,
6.837357997894287,
2.0726120471954346,
1.4672110080718994,
-3.4297571182250977,
-0.013062000274658203,
1.5414589643478394,
-2... | [
-1047946.75
] | [
-9.660645484924316,
0.12914302945137024,
4.165824890136719,
6.176188945770264,
-28.244718551635742,
35.569889068603516,
0.7816861271858215,
-5.241471290588379,
-9.25144100189209,
-9.307182312011719,
7.271100997924805,
1.9583882093429565,
2.0177788734436035,
4.502935886383057,
4.873003482... |
[H:35][C:15]1=[C:14]([C:12](=[N:4][N:25]1[C:29]([H:51])([H:52])[H:53])[H:34])[c:17]2[c:19]([n:7][c:18]([c:16]([n:6]2)[C:9](=[O:1])[N:21]([H:38])/[C:13](=[N:5]/[H:32])/[N:20]([H:36])[H:37])[N:22]([H:39])[H:40])[N:23]([H:41])[H:42].[H:56][C@@:31]([C:11](=[O:3])[N:24]([H:43])[C:28]([H:48])([H:49])[H:50])([C:30]([H:54])([H... | [
-0.5703870058059692,
1.8708360195159912,
1.4158339500427246,
6.1832051277160645,
-0.3326930105686188,
3.803704023361206,
1.6019610166549683,
-0.5414209961891174,
0.5254250168800354,
-3.015742063522339,
0.23948000371456146,
-5.5825982093811035,
2.0164339542388916,
2.758042097091675,
-1.68... | [
-958859.5
] | [
-4.757058620452881,
-0.8454038500785828,
-6.809627056121826,
5.716952323913574,
3.175144910812378,
-1.4097775220870972,
-5.965667724609375,
6.038240909576416,
13.936482429504395,
-17.52310562133789,
-8.619302749633789,
-2.9506914615631104,
-19.952903747558594,
-11.56874942779541,
-55.031... |
[H:29][C:11]1=[N+:13]([C:9]2=[C:10]([N:18]1[C:24]([H:47])([H:48])[H:49])[C@:22]([N:16]([C@:23]([N:15]2[H:33])([H:46])[N:14]([H:31])[H:32])[H:34])([H:45])[O:5][H:28])[C:21]([H:42])([H:43])[H:44].[H:54][C@@:27]([C:8](=[O:3])[N:12]([H:30])[C:20]([H:39])([H:40])[H:41])([C:26]([H:52])([H:53])[C:25]([H:50])([H:51])[C:7](=[O:... | [
-2.013887882232666,
4.757741928100586,
-4.206953048706055,
2.056148052215576,
-1.010815978050232,
-1.4738680124282837,
0.35163700580596924,
3.7439889907836914,
0.6847400069236755,
3.268465042114258,
0.6524540185928345,
-2.2840139865875244,
-1.1983699798583984,
-1.1547290086746216,
0.7946... | [
-845409.75
] | [
-10.171537399291992,
3.461134195327759,
-10.623937606811523,
-17.331600189208984,
-27.696725845336914,
10.1605224609375,
2.7605249881744385,
-1.9144949913024902,
-12.905954360961914,
-17.044099807739258,
4.615492820739746,
9.521831512451172,
-39.21635055541992,
41.66801071166992,
17.1692... |
[H:46][C@@:22]([C:13](=[O:3])[C:18]([H:37])([H:38])[O:9][P:24](=[O:4])([O:7][H:27])[O:8][H:28])([C@:23]([H:47])([C:21]([H:44])([H:45])[S:10][C:16]([H:31])([H:32])[H:33])[O:6][H:26])[O:5][H:25].[H:34][C:17]([H:35])([H:36])[C:11](=[O:1])[N:15]([H:30])[C:20]([H:42])([H:43])[C:12](=[O:2])[N:14]([H:29])[C:19]([H:39])([H:40]... | [
1.142622947692871,
0.6293870210647583,
-3.667301893234253,
-3.718235969543457,
-0.6699000000953674,
-1.17044198513031,
3.587100028991699,
-1.084576964378357,
3.114978075027466,
1.3373860120773315,
-1.7495160102844238,
-1.72223699092865,
1.8521640300750732,
1.5830119848251343,
3.421210050... | [
-1229477.75
] | [
18.63214111328125,
0.018176265060901642,
-10.90539836883545,
6.316774845123291,
1.6333937644958496,
4.6794915199279785,
-26.295297622680664,
13.625439643859863,
-20.98444938659668,
-10.462594032287598,
-12.577564239501953,
5.61580753326416,
1.5625540018081665,
-8.5751953125,
-11.29386043... |
[H:46][C@:22]([C:13](=[O:3])[C:18]([H:37])([H:38])[O:9][P:24](=[O:4])([O:7][H:27])[O:8][H:28])([C@@:23]([H:47])([C:21]([H:44])([H:45])[S:10][C:16]([H:31])([H:32])[H:33])[O:6][H:26])[O:5][H:25].[H:34][C:17]([H:35])([H:36])[C:11](=[O:1])[N:15]([H:30])[C:20]([H:42])([H:43])[C:12](=[O:2])[N:14]([H:29])[C:19]([H:39])([H:40]... | [
-1.0205299854278564,
0.5589699745178223,
-3.8196520805358887,
-3.044361114501953,
-1.5183789730072021,
-0.3347649872303009,
3.8070340156555176,
0.6164590120315552,
3.4670779705047607,
3.4537711143493652,
-1.703361988067627,
-1.6222280263900757,
2.2903730869293213,
2.7151520252227783,
2.7... | [
-1229477.375
] | [
-7.13859748840332,
6.666292190551758,
3.6767685413360596,
0.596285343170166,
3.059047222137451,
2.5150256156921387,
-25.263916015625,
-15.275136947631836,
-32.991458892822266,
-17.99929428100586,
6.846692085266113,
-5.955499172210693,
-1.9788151979446411,
-22.010801315307617,
-1.94444298... |
[H:38][c:19]1[c:24]([c:21]([c:18]([c:20]([c:22]1[O:9][C:28]([H:42])([H:43])[H:44])[Cl:4])[H:37])[Cl:5])[c:16]2[c:23]3[c:17]([n:8][c:15]([n:7]2)[C:32]([H:54])([H:55])[H:56])[N:25]([C:14](=[C:13]3[C:6]#[N:1])[C:31]([H:51])([H:52])[H:53])[H:39].[H:64][C@@:36]([C:12](=[O:3])[N:26]([H:40])[C:33]([H:57])([H:58])[H:59])([C:35... | [
-1.858170986175537,
6.322143077850342,
1.3702449798583984,
3.3947269916534424,
-2.4263689517974854,
-2.6700050830841064,
-0.695514976978302,
-5.607357978820801,
-3.5612359046936035,
-5.487831115722656,
2.824268102645874,
4.562084197998047,
-2.7497410774230957,
3.001765012741089,
-0.09341... | [
-1759684.75
] | [
30.625883102416992,
-23.396068572998047,
-11.46531867980957,
7.954838752746582,
4.606862545013428,
2.7025845050811768,
6.573235034942627,
-1.720703363418579,
10.133452415466309,
14.020953178405762,
-0.6041437983512878,
-5.445797920227051,
0.5687506198883057,
0.10635510087013245,
9.773163... |
[H:46][C@@:22]([C:13](=[O:3])[C:18]([H:37])([H:38])[O:9][P:24](=[O:4])([O:7][H:27])[O:8][H:28])([C@@:23]([H:47])([C:21]([H:44])([H:45])[S:10][C:16]([H:31])([H:32])[H:33])[O:6][H:26])[O:5][H:25].[H:34][C:17]([H:35])([H:36])[C:11](=[O:1])[N:15]([H:30])[C:20]([H:42])([H:43])[C:12](=[O:2])[N:14]([H:29])[C:19]([H:39])([H:40... | [
1.8597240447998047,
-1.308769941329956,
-4.042325973510742,
3.631948947906494,
0.2807910144329071,
-0.6103100180625916,
-3.4867630004882812,
1.1678919792175293,
2.7970709800720215,
-1.4397200345993042,
1.6434049606323242,
-2.1686770915985107,
-1.9339439868927002,
-1.8482550382614136,
2.7... | [
-1229462.625
] | [
2.615903377532959,
-0.7719528675079346,
5.703090190887451,
-8.69312572479248,
1.4980251789093018,
2.5157549381256104,
35.876487731933594,
-13.292729377746582,
-20.169382095336914,
8.930742263793945,
10.891573905944824,
4.666615962982178,
2.1755428314208984,
11.897700309753418,
-6.7061085... |
[H:34][c:11]1[c:12]([c:16]([c:21]([c:17]([c:13]1[H:36])[H:40])[C:8](=[O:1])[N:25]([H:45])[P:32](=[O:4])([O:6][C:26]([H:46])([H:47])[H:48])[O:7][C:27]([H:49])([H:50])[H:51])[H:39])[H:35].[H:41][c:18]1[c:14]([c:20]([c:15]([c:19]([c:22]1[C:30]([H:58])([H:59])[C@@:31]([H:60])([C:10](=[O:3])[N:23]([H:43])[C:29]([H:55])([H:5... | [
-1.172482967376709,
0.3468790054321289,
3.8506369590759277,
2.9310829639434814,
-3.158237934112549,
-1.432286024093628,
-0.5672879815101624,
-1.6594280004501343,
-3.634269952774048,
-0.4715940058231354,
0.014374000020325184,
0.43517500162124634,
4.979127883911133,
4.1104350090026855,
-0.... | [
-1160556.375
] | [
-3.755540370941162,
-1.0162687301635742,
-4.137257099151611,
-6.211966037750244,
2.0147526264190674,
4.164155006408691,
2.3627662658691406,
4.5871968269348145,
7.761989593505859,
3.9753048419952393,
17.054641723632812,
4.655520439147949,
6.100691318511963,
11.305909156799316,
-14.5148420... |
[H:40][c:18]1[c:25]2[c:22]([c:15]([c:20]([c:21]1[O:8][H:35])[O:7][H:34])[H:37])[O:10][c:24]3[c:17]([c:19]([c:16]([c:23]([c:26]3[C:11]2=[O:1])[O:9][H:36])[H:38])[O:6][H:33])[H:39].[H:51][C@@:32]([C:14](=[O:4])[N:27]([H:41])[C:30]([H:46])([H:47])[H:48])([C:31]([H:49])([H:50])[C:13](=[O:5])[O-:3])[N:28]([H:42])[C:12](=[O:... | [
4.4824981689453125,
3.202838897705078,
-0.024848999455571175,
-0.19160600006580353,
-4.244429111480713,
-4.156314849853516,
-3.0359609127044678,
-6.72075080871582,
-1.5514949560165405,
-1.1122519969940186,
-2.070183038711548,
-0.2730900049209595,
-1.8882579803466797,
-7.596897125244141,
... | [
-1026375.375
] | [
11.178236961364746,
-4.6190314292907715,
-6.847545146942139,
7.386401176452637,
-3.534351348876953,
-1.1070315837860107,
-2.7856953144073486,
21.034576416015625,
-7.521744728088379,
11.776384353637695,
-4.7065839767456055,
-4.966864585876465,
8.071114540100098,
17.347883224487305,
6.2829... |
[H:40][c:18]1[c:15]([c:20]([c:24]2[c:26]([c:23]1[O:9][H:36])[C:11](=[O:1])[c:25]3[c:22]([c:17]([c:19]([c:16]([c:21]3[O:8][H:35])[H:38])[O:6][H:33])[H:39])[O:10]2)[O:7][H:34])[H:37].[H:51][C@@:32]([C:14](=[O:4])[N:27]([H:41])[C:30]([H:46])([H:47])[H:48])([C:31]([H:49])([H:50])[C:13](=[O:5])[O-:3])[N:28]([H:42])[C:12](=[... | [
-1.1900800466537476,
2.3474559783935547,
0.5362319946289062,
-2.0680489540100098,
-1.2131730318069458,
-3.705940008163452,
3.397576093673706,
-0.0021929999347776175,
-0.8557680249214172,
1.9319310188293457,
-0.9906359910964966,
-4.948846817016602,
3.753110885620117,
-2.144243001937866,
-... | [
-1026379.0625
] | [
5.166125297546387,
-0.43956369161605835,
-3.8845813274383545,
-10.375268936157227,
2.7947466373443604,
-1.0155287981033325,
1.4706836938858032,
34.535423278808594,
1.6959387063980103,
-4.062983512878418,
1.2401481866836548,
2.064497709274292,
-14.908147811889648,
6.2758378982543945,
-10.... |
[H:40][c:16]1[c:12]([c:20]([c:13]([c:17]([c:22]1[C@:31]([H:57])([C:30]([C:10](=[O:2])[O:6][H:34])([F:4])[F:5])[N:25]([H:45])[H:46])[H:41])[H:37])[O:8][C:27]([H:48])([H:49])[H:50])[H:36].[H:42][c:18]1[c:14]([c:21]([c:15]([c:19]([c:23]1[C:32]([H:58])([H:59])[C@@:33]([H:60])([C:11](=[O:3])[N:24]([H:44])[C:29]([H:54])([H:5... | [
5.660788059234619,
4.243603229522705,
1.8017480373382568,
-3.5558218955993652,
0.9709609746932983,
0.6428959965705872,
2.1084749698638916,
4.451992988586426,
-1.6327250003814697,
-2.419935941696167,
-1.9504590034484863,
1.8053070306777954,
-4.57399320602417,
-1.750087022781372,
2.2016561... | [
-1047947.9375
] | [
-5.798610210418701,
-4.838876724243164,
-1.8150568008422852,
6.477914810180664,
-28.410831451416016,
35.103816986083984,
2.422947883605957,
4.8269782066345215,
9.176823616027832,
-9.35886287689209,
6.922430515289307,
-0.037895284593105316,
5.141292095184326,
4.327069282531738,
-0.2207737... |
[H:38][c:19]1[c:24]([c:21]([c:18]([c:20]([c:22]1[O:9][C:28]([H:42])([H:43])[H:44])[Cl:4])[H:37])[Cl:5])[c:16]2[c:23]3[c:17]([n:8][c:15]([n:7]2)[C:32]([H:54])([H:55])[H:56])[N:25]([C:14](=[C:13]3[C:6]#[N:1])[C:31]([H:51])([H:52])[H:53])[H:39].[H:64][C@@:36]([C:12](=[O:3])[N:26]([H:40])[C:33]([H:57])([H:58])[H:59])([C:35... | [
1.145961046218872,
6.508615016937256,
-1.0653140544891357,
-2.926616907119751,
-2.73452091217041,
2.600956916809082,
1.4012670516967773,
-5.7044677734375,
3.1218159198760986,
4.9090352058410645,
3.5573699474334717,
-4.614014148712158,
2.412571907043457,
3.219269037246704,
0.1678040027618... | [
-1759684.5
] | [
-27.65766716003418,
-26.775501251220703,
11.054488182067871,
-8.09665584564209,
4.17323637008667,
-2.0306200981140137,
-7.036143779754639,
-1.0921056270599365,
-10.379206657409668,
-13.587690353393555,
-2.5142393112182617,
6.048825740814209,
-1.006775140762329,
0.854048490524292,
-9.6751... |
[H:65][C@@:36]([C:12](=[O:3])[N:22]([H:40])[C:29]([H:48])([H:49])[H:50])([C:35]([H:63])([H:64])[C:34]([H:61])([H:62])[C:33]([H:59])([H:60])[N:25]([H:41])[C:14](=[N+:27]([H:43])[H:44])[N:21]([H:38])[H:39])[N:26]([H:42])[C:10](=[O:1])[C:28]([H:45])([H:46])[H:47].[H:51][C:30]([H:52])([H:53])[N:23]([C:13]1=[N:8][c:19]2[c:2... | [
-0.30606499314308167,
1.158972978591919,
3.0805249214172363,
-1.4675159454345703,
3.2684319019317627,
-6.576971054077148,
1.4749619960784912,
-2.572761058807373,
0.9524030089378357,
-6.476653099060059,
5.82407283782959,
0.11153899878263474,
-5.640883922576904,
7.282193183898926,
-2.74602... | [
-7413676
] | [
1.5274181365966797,
5.879570960998535,
0.4605325758457184,
-17.900554656982422,
-8.582862854003906,
18.99578857421875,
-1.0171782970428467,
-6.886702060699463,
-3.429291248321533,
12.647311210632324,
-7.200784206390381,
-8.637782096862793,
7.606142997741699,
-13.712343215942383,
6.085412... |
[H:28][c:15]1[c:17]([c:20]([c:18]([c:19]([c:16]1[H:29])[Cl:5])[H:31])[O:10][C:24]([H:37])([H:38])[C-:14]2[N:7]=[N:6][N:9]=[N:8]2)[H:30].[H:44][C@@:27]([C:13](=[O:3])[N:21]([H:32])[C:25]([H:39])([H:40])[H:41])([C:26]([H:42])([H:43])[C:12](=[O:2])[O-:4])[N:22]([H:33])[C:11](=[O:1])[C:23]([H:34])([H:35])[H:36] | [
2.5398130416870117,
3.8454999923706055,
1.8800480365753174,
-1.5033550262451172,
2.927577018737793,
-1.7684630155563354,
2.0029408931732178,
3.1432230472564697,
-2.323151111602783,
-1.7182060480117798,
4.879670143127441,
-0.7293760180473328,
1.438223958015442,
-6.026185989379883,
-3.1816... | [
-1096121.375
] | [
-2.4730095863342285,
7.229544162750244,
-1.28759765625,
10.396488189697266,
-11.065377235412598,
8.983931541442871,
-3.872742176055908,
1.8629461526870728,
10.531024932861328,
2.8732845783233643,
8.048955917358398,
14.739185333251953,
-3.0129470825195312,
1.4037606716156006,
3.2767424583... |
[H:26][c:11]1[c:13]([c:16]([c:14]([c:15]([c:12]1[H:27])[C:7](=[O:1])[N:20]([H:33])[N+:25]([H:44])([H:45])[H:46])[H:29])[C:10]2=[N:6][N:17]([N:5]=[N:4]2)[H:30])[H:28].[H:43][C@@:24]([C:9](=[O:3])[N:18]([H:31])[C:22]([H:37])([H:38])[H:39])([C:23]([H:40])([H:41])[H:42])[N:19]([H:32])[C:8](=[O:2])[C:21]([H:34])([H:35])[H:3... | [
-5.6229329109191895,
2.270224094390869,
-2.971713066101074,
5.818492889404297,
-1.0708069801330566,
2.4630420207977295,
1.4979150295257568,
0.09742899984121323,
2.8896450996398926,
-4.015398979187012,
-2.676417112350464,
-2.712857961654663,
-3.7628719806671143,
-3.888374090194702,
-3.017... | [
-759028.625
] | [
8.95632266998291,
0.4362611770629883,
5.516429901123047,
-2.4079816341400146,
7.293294906616211,
0.4440603256225586,
3.7025768756866455,
2.9745359420776367,
-7.006340503692627,
5.4181671142578125,
22.60633087158203,
6.936549186706543,
40.83932113647461,
-5.4125447273254395,
0.24298539757... |
[H:26][c:11]1[c:13]([c:16]([c:14]([c:15]([c:12]1[H:27])[C:7](=[O:1])[N:20]([H:33])[N+:25]([H:44])([H:45])[H:46])[H:29])[C:10]2=[N:6][N:17]([N:5]=[N:4]2)[H:30])[H:28].[H:43][C@@:24]([C:9](=[O:3])[N:18]([H:31])[C:22]([H:37])([H:38])[H:39])([C:23]([H:40])([H:41])[H:42])[N:19]([H:32])[C:8](=[O:2])[C:21]([H:34])([H:35])[H:3... | [
-3.5805230140686035,
-0.3132849931716919,
-3.8777859210968018,
4.342527866363525,
0.545553982257843,
2.911191940307617,
-0.7932429909706116,
2.717384099960327,
3.4920670986175537,
-1.9738789796829224,
-5.267643928527832,
-3.584794044494629,
-1.7158939838409424,
-6.478117942810059,
-3.892... | [
-759022.625
] | [
8.789530754089355,
0.2816787362098694,
5.267922401428223,
4.332413673400879,
-5.6757354736328125,
0.07361576706171036,
5.703495502471924,
1.6807032823562622,
-6.840620994567871,
5.723952293395996,
22.51504135131836,
6.452789783477783,
40.72713851928711,
-5.0088701248168945,
0.12042131274... |
[H:38][C@:18]1([C:16]([C:15]([C:14]([N:10]1[C:7](=[O:1])[C:11]([H:22])([H:23])[H:24])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[C:8](=[O:2])[N:9]([H:21])[C:12]([H:25])([H:26])[H:27].[H:36][C:17]([H:37])([C:13]([H:28])([H:29])[Br:5])[S:19](=[O:3])(=[O:4])[O:6][H:20] | [
0.7639060020446777,
0.9454320073127747,
-3.065574884414673,
1.5748859643936157,
1.0631910562515259,
0.5111640095710754,
2.654607057571411,
-2.9487810134887695,
1.80280601978302,
1.5481460094451904,
-2.293426990509033,
-0.28221699595451355,
-1.6438950300216675,
-5.15585994720459,
3.232435... | [
-2416160.25
] | [
-2.1782760620117188,
6.573360443115234,
13.61812686920166,
-0.7675060629844666,
-8.017786979675293,
1.6457215547561646,
-54.447914123535156,
10.39189624786377,
-4.342662811279297,
-23.574689865112305,
-4.4664626121521,
38.62936019897461,
14.167736053466797,
14.695333480834961,
-0.6131086... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
0.14068999886512756,
-3.994965076446533,
-2.5282740592956543,
-0.060012999922037125,
0.12257400155067444,
-3.666727066040039,
-0.7970290184020996,
-2.6786880493164062,
2.4268009662628174,
1.189769983291626,
3.7326059341430664,
0.7945860028266907,
-0.08271300047636032,
5.743439197540283,
... | [
-947442.875
] | [
7.205221652984619,
6.464590072631836,
-2.3316051959991455,
-7.0546746253967285,
-0.6236612200737,
10.439132690429688,
22.461170196533203,
-36.98692321777344,
-7.446384429931641,
11.874332427978516,
0.1983345001935959,
-20.07658576965332,
3.5242767333984375,
-9.012232780456543,
-1.2861272... |
[H:38][C@:18]1([C:16]([C:15]([C:14]([N:10]1[C:7](=[O:1])[C:11]([H:22])([H:23])[H:24])([H:30])[H:31])([H:32])[H:33])([H:34])[H:35])[C:8](=[O:2])[N:9]([H:21])[C:12]([H:25])([H:26])[H:27].[H:36][C:17]([H:37])([C:13]([H:28])([H:29])[Br:5])[S:19](=[O:3])(=[O:4])[O:6][H:20] | [
1.1094889640808105,
-2.734797954559326,
1.5446230173110962,
-1.3839830160140991,
-1.335589051246643,
-0.3419100046157837,
-0.24165800213813782,
-0.8132240176200867,
-4.274717807769775,
-1.3564319610595703,
0.9021779894828796,
-2.9377689361572266,
2.1098101139068604,
4.167713165283203,
-3... | [
-2416159.75
] | [
-11.422590255737305,
9.575246810913086,
0.2661053538322449,
5.22459602355957,
1.254514455795288,
-5.742434501647949,
26.907302856445312,
36.32539367675781,
31.87356948852539,
46.05589294433594,
-3.157707452774048,
1.1685305833816528,
-6.253178119659424,
-14.981106758117676,
11.5293197631... |
[H:32]/[C:14](=[C:15](/[C:21]([H:42])([H:43])[H:44])\[C:24]([H:50])([H:51])[N:18]([H:36])[H:37])/[C:22]([H:45])([H:46])[O:9][P@:28](=[O:5])([O:8][H:31])[O:10][P:27](=[O:4])([O:6][H:29])[O:7][H:30].[H:54][C@@:26]([C:13](=[O:3])[N:17]([H:35])[C:23]([H:47])([H:48])[H:49])([C:25]([H:52])([H:53])[C:12](=[O:2])[N:16]([H:33])... | [
-4.780713081359863,
1.2248239517211914,
5.523486137390137,
-1.3751130104064941,
-2.1046650409698486,
4.508914947509766,
-0.47972699999809265,
1.5936410427093506,
2.992310047149658,
-0.035307999700307846,
1.3506640195846558,
-0.6412510275840759,
1.448938012123108,
-2.379347085952759,
-1.8... | [
-1334829.75
] | [
5.707609176635742,
3.9043655395507812,
-0.6031572222709656,
-19.520793914794922,
-7.274936199188232,
-8.779176712036133,
0.46662887930870056,
4.039495944976807,
19.330913543701172,
1.7983829975128174,
-13.882885932922363,
10.75762939453125,
52.43364334106445,
-10.519434928894043,
-18.305... |
[H:32]/[C:14](=[C:15](/[C:21]([H:42])([H:43])[H:44])\[C:24]([H:50])([H:51])[N:18]([H:36])[H:37])/[C:22]([H:45])([H:46])[O:9][P@:28](=[O:5])([O:8][H:31])[O:10][P:27](=[O:4])([O:6][H:29])[O:7][H:30].[H:54][C@@:26]([C:13](=[O:3])[N:17]([H:35])[C:23]([H:47])([H:48])[H:49])([C:25]([H:52])([H:53])[C:12](=[O:2])[N:16]([H:33])... | [
0.9657880067825317,
2.2807528972625732,
-1.2146029472351074,
3.355926036834717,
-1.3690379858016968,
1.7093969583511353,
5.465004920959473,
1.0758819580078125,
0.11726199835538864,
-0.7790290117263794,
0.31651800870895386,
-3.277585983276367,
-2.137787103652954,
-3.5173239707946777,
-2.2... | [
-1334853.75
] | [
-16.514305114746094,
9.40746021270752,
18.180673599243164,
23.78165626525879,
4.080329418182373,
12.28805160522461,
-13.681041717529297,
2.449517250061035,
6.640894412994385,
1.1980705261230469,
-13.715493202209473,
-8.823431015014648,
-41.968502044677734,
-9.128988265991211,
13.26293849... |
[H:54][C@@:26]([C:14](=[O:4])[N:16]([H:34])[C:20]([H:41])([H:42])[H:43])([C:23]([H:47])([H:48])[C:13](=[O:3])[N:15]([H:32])[H:33])[N:18]([H:37])[C:11](=[O:1])[C:19]([H:38])([H:39])[H:40].[H:44][C@@:21]([C:12](=[O:2])[O:7][H:29])([C:22]([H:45])([H:46])[C:25]([H:52])([H:53])[P@@:28](=[O:6])([C:24]([H:49])([H:50])[H:51])[... | [
2.298060894012451,
-4.622501850128174,
5.18141508102417,
-3.2974119186401367,
2.171786069869995,
-1.1506179571151733,
2.2881031036376953,
-0.8417249917984009,
3.0038490295410156,
-1.816872000694275,
-3.9775030612945557,
2.9891550540924072,
0.9488540291786194,
2.1070120334625244,
-7.39422... | [
-1334849.375
] | [
1.4681247472763062,
-2.654790163040161,
-3.6530344486236572,
10.211973190307617,
-27.604515075683594,
20.67828941345215,
1.5668621063232422,
-7.513702392578125,
17.208881378173828,
10.59579086303711,
3.0974085330963135,
1.634073257446289,
-15.17738151550293,
-16.658435821533203,
-6.59665... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
-0.4622499942779541,
-1.9775899648666382,
-3.415194034576416,
-1.9266430139541626,
2.7830810546875,
-0.9437350034713745,
0.6731340289115906,
-4.7933220863342285,
1.6318360567092896,
2.7106359004974365,
1.6571999788284302,
0.2006639987230301,
1.533208966255188,
3.6906208992004395,
1.70249... | [
-947449
] | [
3.7145133018493652,
-6.255095481872559,
-0.13364320993423462,
4.947279930114746,
-5.830072402954102,
-5.718535423278809,
15.608222007751465,
-17.37302589416504,
-1.2295316457748413,
11.653079986572266,
0.8024332523345947,
-22.366376876831055,
3.678370714187622,
-8.388374328613281,
-0.359... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
-2.0243890285491943,
4.694530963897705,
-1.2335319519042969,
2.2936620712280273,
3.7090489864349365,
-2.192218065261841,
0.08304999768733978,
-7.344141006469727,
2.015557050704956,
1.8900079727172852,
-0.8799909949302673,
0.3685849905014038,
0.6935309767723083,
1.1003990173339844,
1.9094... | [
-947444.1875
] | [
6.340350151062012,
6.1784892082214355,
3.2138419151306152,
-3.3739147186279297,
-1.2361472845077515,
6.3780107498168945,
19.52247428894043,
-17.649837493896484,
4.010275840759277,
9.997666358947754,
2.5993447303771973,
-21.15826988220215,
3.8039917945861816,
-8.738967895507812,
-2.549650... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
-2.3320770263671875,
-2.1591711044311523,
-0.7134730219841003,
-1.8534690141677856,
-2.9706408977508545,
4.631327152252197,
0.7721909880638123,
-2.6401898860931396,
-1.0226720571517944,
2.9220499992370605,
3.540358066558838,
-3.257222890853882,
1.8967740535736084,
5.765161991119385,
-1.8... | [
-947459.6875
] | [
-0.9801344275474548,
12.922282218933105,
-27.225038528442383,
7.695124626159668,
0.8913899660110474,
-10.973188400268555,
15.251026153564453,
-19.690547943115234,
11.26701545715332,
7.526821136474609,
-3.1097254753112793,
-21.90601348876953,
4.737248420715332,
-7.434640407562256,
-1.9590... |
[H:42][c:24]1[c:23]([c:26]([c:27]([c:25]([c:28]1/[C:22](=[C:21](\[C:9]#[N:1])/[C:15](=[O:2])[N:30]([H:46])[C:19]2=[N:10][N:11]=[C:20]([S:14]2)[C:35]([F:6])([F:7])[F:8])/[H:40])[H:43])[O:13][C:33]([H:49])([H:50])[H:51])[O:12][H:39])[H:41].[H:60][C@@:38]([C:18](=[O:5])[N:31]([H:47])[C:36]([H:55])([H:56])[H:57])([C:37]([H... | [
-0.005948999896645546,
-2.8514420986175537,
-5.2911248207092285,
-1.509611964225769,
-1.6794719696044922,
-1.0260460376739502,
1.0666940212249756,
0.46571099758148193,
5.251049041748047,
-0.9373679757118225,
6.141922950744629,
3.128951072692871,
2.7282938957214355,
4.048020839691162,
3.2... | [
-1472135
] | [
-9.921916007995605,
-0.5103014707565308,
34.46894836425781,
2.548640012741089,
7.479455947875977,
-3.016221284866333,
-2.724982261657715,
-7.783431529998779,
-1.8206301927566528,
-10.215453147888184,
-8.771875381469727,
-14.656543731689453,
-3.3686981201171875,
-6.1576948165893555,
-0.48... |
[H:46][c:17]1[c:18]([c:21]([c:28]2[c:25]([c:20]1[H:49])[C:13](=[C:12]([N:31]2[H:54])[H:42])[C:40]([H:70])([H:71])[C@@:41]([H:72])([C:10](=[O:2])[N:32]([H:55])[C:35]([H:60])([H:61])[H:62])[N:33]([H:56])[C:9](=[O:1])[C:34]([H:57])([H:58])[H:59])[H:50])[H:47].[H:51][c:22]1[c:27]([c:23]([c:19]([c:24]([c:29]1[C@@:39]2([C:38... | [
4.895064830780029,
1.624884009361267,
4.2397260665893555,
1.0101380348205566,
2.6061339378356934,
6.370663166046143,
-0.28588300943374634,
-2.9867160320281982,
-0.588657021522522,
-4.902833938598633,
-2.723886013031006,
-1.3760370016098022,
-4.15772008895874,
-0.5775759816169739,
-5.1442... | [
-1415309.875
] | [
-6.435135364532471,
-5.670131206512451,
-2.443246603012085,
-2.2315895557403564,
9.761751174926758,
-5.965958118438721,
-6.637595176696777,
4.214989185333252,
-9.33206844329834,
7.141127109527588,
3.894009828567505,
-7.669500350952148,
9.34519100189209,
-32.238914489746094,
-0.7778428792... |
[H:43][c:14]1[c:17]([c:22]([c:28]([c:23]([c:18]1[H:47])[H:52])[C:37]([H:66])([H:67])[N:32]([H:56])[C:36]([H:64])([H:65])[c:13]2[c:26]3[c:24]([c:19]([c:12]([n:5]2)[H:42])[H:48])[C:6](=[O:1])[N:4]=[C:9]([N:29]3[H:53])[H:40])[H:51])[H:46].[H:44][c:15]1[c:16]([c:21]([c:27]2[c:25]([c:20]1[H:49])[C:11](=[C:10]([N:30]2[H:54])... | [
2.9852819442749023,
1.0914080142974854,
2.043560028076172,
1.3290170431137085,
4.234344959259033,
-6.826817989349365,
-0.9111790060997009,
0.9718199968338013,
-7.80925178527832,
3.8907411098480225,
-0.29119300842285156,
3.5445470809936523,
-0.5184699892997742,
-2.5032548904418945,
2.2051... | [
-1087321
] | [
-8.151060104370117,
-12.520347595214844,
2.8407185077667236,
-8.528142929077148,
-4.208922386169434,
-1.5529097318649292,
5.337374687194824,
1.0075660943984985,
12.237110137939453,
4.377703666687012,
-37.23137664794922,
28.774770736694336,
22.04401969909668,
-2.7986183166503906,
22.91053... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
-1.0120099782943726,
1.1465150117874146,
0.8935409784317017,
-3.7262589931488037,
-3.2637009620666504,
2.256913900375366,
1.3331520557403564,
-3.2490129470825195,
-1.0234839916229248,
3.171297073364258,
3.235758066177368,
-2.383867025375366,
1.8047939538955688,
5.181408882141113,
-0.9539... | [
-947451.4375
] | [
4.882973670959473,
1.5739604234695435,
-2.517138719558716,
3.612314462661743,
2.8763821125030518,
-11.503338813781738,
18.912111282348633,
-20.789745330810547,
-5.625712871551514,
13.56238842010498,
2.217437982559204,
-19.02937126159668,
3.0937654972076416,
-9.189872741699219,
-0.8609949... |
[H:42][c:24]1[c:23]([c:26]([c:27]([c:25]([c:28]1/[C:22](=[C:21](\[C:9]#[N:1])/[C:15](=[O:2])[N:30]([H:46])[C:19]2=[N:10][N:11]=[C:20]([S:14]2)[C:35]([F:6])([F:7])[F:8])/[H:40])[H:43])[O:13][C:33]([H:49])([H:50])[H:51])[O:12][H:39])[H:41].[H:60][C@@:38]([C:18](=[O:5])[N:31]([H:47])[C:36]([H:55])([H:56])[H:57])([C:37]([H... | [
-0.9775189757347107,
-2.672569990158081,
-3.855379104614258,
-2.3675339221954346,
-1.4949400424957275,
0.4486039876937866,
-0.25066500902175903,
3.788923978805542,
4.973266124725342,
3.19130802154541,
2.6707310676574707,
-0.8280969858169556,
1.1248509883880615,
5.8400468826293945,
1.5252... | [
-1472134.125
] | [
-9.774768829345703,
-0.4550184905529022,
34.53046417236328,
-1.0395381450653076,
6.631135940551758,
-3.1244332790374756,
-5.143579483032227,
0.3140208125114441,
-2.4814834594726562,
-5.105945110321045,
9.685542106628418,
-19.637653350830078,
8.703754425048828,
-10.862573623657227,
3.1019... |
[H:46][c:17]1[c:18]([c:21]([c:28]2[c:25]([c:20]1[H:49])[C:13](=[C:12]([N:31]2[H:54])[H:42])[C:40]([H:70])([H:71])[C@@:41]([H:72])([C:10](=[O:2])[N:32]([H:55])[C:35]([H:60])([H:61])[H:62])[N:33]([H:56])[C:9](=[O:1])[C:34]([H:57])([H:58])[H:59])[H:50])[H:47].[H:51][c:22]1[c:27]([c:23]([c:19]([c:24]([c:29]1[C@@:39]2([C:38... | [
6.122705936431885,
-2.1856110095977783,
-4.427272796630859,
0.9835649728775024,
-2.673736095428467,
-5.7357988357543945,
-0.09242600202560425,
3.043610095977783,
0.7711319923400879,
-4.71487283706665,
2.9168848991394043,
1.5559370517730713,
-4.025029182434082,
0.7326920032501221,
5.32048... | [
-1415307.625
] | [
8.81936264038086,
-1.234063744544983,
0.6155015826225281,
5.98550271987915,
-10.225547790527344,
1.993998408317566,
-6.5860724449157715,
-4.027163505554199,
9.038529396057129,
6.688213348388672,
-4.271054744720459,
7.693642616271973,
9.825166702270508,
31.90764045715332,
0.85356467962265... |
[H:44][c:16]1[c:17]([c:20]([c:24]2[c:23]([c:19]1[H:47])[C:10](=[C:9]([N:27]2[H:50])[H:40])[C:38]([H:68])([H:69])[C@@:39]([H:70])([C:8](=[O:3])[N:29]([H:52])[C:34]([H:60])([H:61])[H:62])[N:31]([H:53])[C:7](=[O:2])[C:32]([H:54])([H:55])[H:56])[H:48])[H:45].[H:43][c:15]1[c:18]([c:22]2[c:13]([n:4][c:11]1[H:41])[N:30]([c:14... | [
3.4115989208221436,
1.8348939418792725,
2.029370069503784,
-2.594341993331909,
3.523118019104004,
0.9327499866485596,
-5.374598026275635,
2.548582077026367,
0.0988989993929863,
5.568675994873047,
-2.089418888092041,
3.506553888320923,
3.1617109775543213,
-3.4920248985290527,
0.5612540245... | [
-1087312.125
] | [
15.891708374023438,
13.29353141784668,
20.000364303588867,
-5.490191459655762,
0.36317193508148193,
-13.129379272460938,
5.942119598388672,
2.183870792388916,
-13.270740509033203,
2.9673213958740234,
-1.4890165328979492,
3.4945008754730225,
-2.4116220474243164,
10.411398887634277,
0.5410... |
[H:44][c:16]1[c:17]([c:20]([c:24]2[c:23]([c:19]1[H:47])[C:10](=[C:9]([N:27]2[H:50])[H:40])[C:38]([H:68])([H:69])[C@@:39]([H:70])([C:8](=[O:3])[N:29]([H:52])[C:34]([H:60])([H:61])[H:62])[N:31]([H:53])[C:7](=[O:2])[C:32]([H:54])([H:55])[H:56])[H:48])[H:45].[H:43][c:15]1[c:18]([c:22]2[c:13]([n:4][c:11]1[H:41])[N:30]([c:14... | [
0.9277409911155701,
4.362477779388428,
-0.4602760076522827,
-6.445775032043457,
1.7353039979934692,
-1.6817100048065186,
-5.320383071899414,
-1.8631089925765991,
0.4621089994907379,
4.746152877807617,
4.22432279586792,
2.3024959564208984,
4.302358150482178,
0.3033120036125183,
1.21500301... | [
-1087309.625
] | [
-0.2199282944202423,
29.20187759399414,
5.367012023925781,
-5.901587009429932,
1.9283109903335571,
-3.116302013397217,
-0.5523186922073364,
-2.037283182144165,
-8.664041519165039,
2.8436710834503174,
2.744222402572632,
3.042689800262451,
-8.100203514099121,
5.799777030944824,
-4.19296360... |
[H:46][c:17]1[c:18]([c:22]([c:27]2[c:26]([c:21]1[H:50])[C:13](=[C:12]([N:31]2[H:55])[H:42])[C:40]([H:70])([H:71])[C@@:41]([H:72])([C:10](=[O:2])[N:32]([H:56])[C:35]([H:61])([H:62])[H:63])[N:33]([H:57])[C:9](=[O:1])[C:34]([H:58])([H:59])[H:60])[H:51])[H:47].[H:52][c:23]1[c:19]([c:24]([c:20]([c:25]([c:29]1[C@@:39]2([C:38... | [
6.6996259689331055,
-1.2166539430618286,
4.175293922424316,
5.85585880279541,
-4.814311981201172,
1.53439199924469,
0.2190289944410324,
1.8486219644546509,
-0.6558889746665955,
-2.884903907775879,
0.6038879752159119,
-3.993040084838867,
-6.149840831756592,
1.1227600574493408,
-1.06665205... | [
-1415307
] | [
-4.670661926269531,
2.931030511856079,
-7.740180015563965,
-7.587916851043701,
-2.3651959896087646,
6.387070655822754,
-9.936436653137207,
-2.105153799057007,
-5.506650447845459,
-3.824718713760376,
3.5496959686279297,
8.884653091430664,
12.786764144897461,
26.798927307128906,
-10.691094... |
[H:32]/[C:14](=[C:15](/[C:21]([H:42])([H:43])[H:44])\[C:24]([H:50])([H:51])[N:18]([H:36])[H:37])/[C:22]([H:45])([H:46])[O:9][P@:28](=[O:5])([O:8][H:31])[O:10][P:27](=[O:4])([O:6][H:29])[O:7][H:30].[H:54][C@@:26]([C:13](=[O:3])[N:17]([H:35])[C:23]([H:47])([H:48])[H:49])([C:25]([H:52])([H:53])[C:12](=[O:2])[N:16]([H:33])... | [
5.065698146820068,
1.011093020439148,
-5.27417516708374,
1.4178160429000854,
-2.0666730403900146,
-4.3245930671691895,
0.6218640208244324,
1.639016032218933,
-3.0146141052246094,
-0.00040600000647827983,
1.3748329877853394,
0.6133779883384705,
-1.5549410581588745,
-2.3277430534362793,
1.... | [
-1334829.625
] | [
-5.6410136222839355,
3.894127130508423,
0.20099547505378723,
16.56812858581543,
-5.120795249938965,
12.912044525146484,
0.9011184573173523,
4.289520263671875,
-19.213537216186523,
-2.1872267723083496,
-13.244304656982422,
-9.454469680786133,
-55.553489685058594,
-10.151534080505371,
16.8... |
[H:32]/[C:14](=[C:15](/[C:21]([H:42])([H:43])[H:44])\[C:24]([H:50])([H:51])[N:18]([H:36])[H:37])/[C:22]([H:45])([H:46])[O:9][P@:28](=[O:5])([O:8][H:31])[O:10][P:27](=[O:4])([O:6][H:29])[O:7][H:30].[H:54][C@@:26]([C:13](=[O:3])[N:17]([H:35])[C:23]([H:47])([H:48])[H:49])([C:25]([H:52])([H:53])[C:12](=[O:2])[N:16]([H:33])... | [
-0.966812014579773,
2.334005117416382,
1.2630070447921753,
-3.3613131046295166,
-1.3067519664764404,
-1.6806700229644775,
-5.501581192016602,
1.1261940002441406,
0.08582399785518646,
0.9049779772758484,
0.38648200035095215,
3.2640860080718994,
2.1894099712371826,
-3.466978073120117,
2.20... | [
-1334853.125
] | [
15.132699966430664,
9.567346572875977,
-18.40478515625,
-23.61512565612793,
2.9280507564544678,
-12.794687271118164,
13.582479476928711,
1.3666456937789917,
-5.864148139953613,
-0.5440274477005005,
-13.069832801818848,
9.43896484375,
41.35175323486328,
-9.41265869140625,
-14.287190437316... |
[H:27]/[C:11](=[C:12](\[H:28])/[P:22](=[O:3])([O:7][H:25])[O:8][H:26])/[C@:20]([H:44])([C@:21]([C:18]([H:39])([H:40])[H:41])([C:19]([H:42])([H:43])[O:5][H:23])[F:4])[O:6][H:24].[H:31][C:15]([H:32])([H:33])[C:9](=[O:1])[N:14]([H:30])[C:17]([H:37])([H:38])[C:10](=[O:2])[N:13]([H:29])[C:16]([H:34])([H:35])[H:36] | [
-2.4968550205230713,
1.1496740579605103,
-2.1258668899536133,
-2.8859379291534424,
-1.050521969795227,
2.899374008178711,
1.5237150192260742,
-4.09462308883667,
-0.12336300313472748,
3.4955201148986816,
2.314976930618286,
-1.7561039924621582,
2.4009759426116943,
4.35952091217041,
-0.1727... | [
-947451.125
] | [
4.496868133544922,
0.7154343128204346,
-7.940293312072754,
6.34846830368042,
1.974199891090393,
-6.937440872192383,
15.780664443969727,
-17.972944259643555,
-2.2827553749084473,
8.73713207244873,
-0.004916414152830839,
-21.03639793395996,
3.2058777809143066,
-9.324531555175781,
-1.485268... |
[H:31][c:11]1[c:16]([c:12]([c:14]([c:15]([c:13]1[Cl:4])[O:7][H:30])[Cl:5])[H:32])[C:23]([H:46])([H:47])[C@@:24]([H:48])([C:9](=[O:2])[O:6][H:29])[N:18]([H:34])[H:35].[H:55][C@@:28]([C:10](=[O:3])[N:17]([H:33])[C:21]([H:40])([H:41])[H:42])([C@@:27]([H:54])([C:25]([H:49])([H:50])[H:51])[C:26]([H:52])([H:53])[C:22]([H:43]... | [
-0.8992369771003723,
-2.627782106399536,
5.297628879547119,
-2.2378580570220947,
0.47510600090026855,
-7.670699119567871,
-2.3829879760742188,
-0.375014990568161,
1.5561280250549316,
3.054208993911743,
4.296749114990234,
-2.9032070636749268,
2.3480920791625977,
-0.8238000273704529,
-1.10... | [
-1357315.375
] | [
1.4500148296356201,
6.2325968742370605,
-3.094677448272705,
-13.267049789428711,
-4.0695929527282715,
33.65499496459961,
6.637461185455322,
-5.775687217712402,
1.5189905166625977,
-1.8010854721069336,
-8.765290260314941,
2.4261815547943115,
-0.43141356110572815,
10.831631660461426,
-5.99... |
[H:33][c:13]1[c:11]([c:14]([c:12]([c:15]([c:16]1[C:8](=[O:1])[N:18]([C:24]([H:47])([H:48])[C:22]([H:42])([H:43])[H:44])[C:25]([H:49])([H:50])[C:23]([H:45])([H:46])[O:6][H:29])[Cl:5])[H:32])[Cl:4])[H:31].[H:54][C@@:27]([C:10](=[O:3])[N:17]([H:34])[C:21]([H:39])([H:40])[H:41])([C@@:28]([H:55])([C:26]([H:51])([H:52])[H:53... | [
-4.970441818237305,
-1.6484570503234863,
-1.167907953262329,
5.234728813171387,
-1.6107980012893677,
1.6136480569839478,
3.8819940090179443,
1.7229820489883423,
-2.5113608837127686,
1.572383999824524,
-2.909914016723633,
-1.073665976524353,
-3.174920082092285,
-3.3527750968933105,
1.5156... | [
-1357280.375
] | [
3.568359613418579,
2.9919497966766357,
6.443653106689453,
-0.17203061282634735,
-5.931556224822998,
5.436218738555908,
-11.169535636901855,
15.811017036437988,
10.996694564819336,
-8.165703773498535,
0.9077685475349426,
0.10674998164176941,
6.826051712036133,
6.242195129394531,
-7.756976... |
[H:34][c:10]1[c:11]([c:17]([c:21]([c:18]([c:12]1[H:36])[H:42])[C:29]([H:56])([H:57])[C@@:31]([H:60])([C:9](=[O:2])[N:22]([H:43])[C:27]([H:50])([H:51])[H:52])[N:23]([H:44])[C:8](=[O:1])[C:25]([H:45])([H:46])[H:47])[H:41])[H:35].[H:39][c:15]1[c:13]([c:19]([c:14]([c:16]([c:20]1[C:26]([H:48])([H:49])[O:7][P@:32](=[O:4])([C... | [
-4.214797019958496,
-1.116557002067566,
-4.299798011779785,
-7.4381561279296875,
0.5334069728851318,
-2.378308057785034,
1.9282599687576294,
2.8611559867858887,
1.3476109504699707,
7.03218412399292,
-4.373205184936523,
1.3941470384597778,
3.088932991027832,
2.6094629764556885,
-0.4777880... | [
-1160480.875
] | [
3.3500914573669434,
-4.2207841873168945,
-0.30381566286087036,
8.270156860351562,
6.4718732833862305,
9.151788711547852,
19.96412467956543,
-18.180511474609375,
-16.008195877075195,
-19.658536911010742,
-6.2775492668151855,
-1.783289909362793,
-8.307053565979004,
-12.316876411437988,
28.... |
[H:31][c:12]1[c:11]([c:14]([c:15]([c:13]([c:16]1[O:6][C@@:24]([H:48])([C:9](=[O:2])[N:17]([H:33])[C:21]([H:39])([H:40])[H:41])[C:25]([H:49])([H:50])[C:23]([H:45])([H:46])[H:47])[H:32])[Cl:5])[Cl:4])[H:30].[H:54][C@@:27]([C:10](=[O:3])[N:18]([H:34])[C:22]([H:42])([H:43])[H:44])([C@@:28]([H:55])([C:26]([H:51])([H:52])[H:... | [
5.051705837249756,
-1.3476120233535767,
1.9517279863357544,
-1.3621959686279297,
0.8157669901847839,
-2.0356719493865967,
3.4522509574890137,
2.046786069869995,
-1.4018620252609253,
-1.3351420164108276,
-5.3534440994262695,
1.8363189697265625,
0.6334400177001953,
-3.1482179164886475,
0.5... | [
-1357299.875
] | [
1.8505686521530151,
-8.258621215820312,
3.4030206203460693,
-6.829612731933594,
8.910211563110352,
8.25059986114502,
-6.641576290130615,
7.165862083435059,
9.169564247131348,
-3.963547468185425,
9.761600494384766,
-1.0764836072921753,
-10.454898834228516,
3.2871041297912598,
2.9367878437... |
[H:54][C@@:24]1([C@:25]([C@@:23]([O:6][C@:21]([C@:22]1([H:52])[F:4])([H:51])[O:11][P:29](=[O:3])([O:9][H:33])[O:10][H:34])([H:53])[C:20]([H:49])([H:50])[O:5][H:30])([H:55])[O:8][H:32])[O:7][H:31].[H:59][C@@:28]([C:13](=[O:2])[N:14]([H:35])[C:17]([H:40])([H:41])[H:42])([C:27]([H:57])([H:58])[C:26]([H:56])([C:18]([H:43])... | [
-4.005107879638672,
0.3260889947414398,
3.1275041103363037,
-2.379718065261841,
-4.725247859954834,
2.669421911239624,
2.729702949523926,
6.306934833526611,
-0.027063999325037003,
3.4302051067352295,
5.271252155303955,
-3.354609966278076,
2.6170589923858643,
-0.3447119891643524,
-1.74466... | [
-1187775.875
] | [
0.35242244601249695,
7.037450790405273,
1.2733250856399536,
5.2087507247924805,
7.686867713928223,
-1.0570194721221924,
10.009448051452637,
-2.5630643367767334,
-10.061379432678223,
1.7804770469665527,
13.379262924194336,
-1.3141601085662842,
-4.820591449737549,
2.7587640285491943,
-0.69... |
[H:54][C@@:24]1([C@:25]([C@@:23]([O:6][C@:21]([C@:22]1([H:52])[F:4])([H:51])[O:11][P:29](=[O:3])([O:9][H:33])[O:10][H:34])([H:53])[C:20]([H:49])([H:50])[O:5][H:30])([H:55])[O:8][H:32])[O:7][H:31].[H:59][C@@:28]([C:13](=[O:2])[N:14]([H:35])[C:17]([H:40])([H:41])[H:42])([C:27]([H:57])([H:58])[C:26]([H:56])([C:18]([H:43])... | [
-2.9519689083099365,
1.2826420068740845,
0.03720799833536148,
-1.9465680122375488,
-1.8075309991836548,
3.1611549854278564,
0.9363579750061035,
4.316534042358398,
-0.8905559778213501,
1.5935360193252563,
3.201857089996338,
-3.8475871086120605,
0.8164529800415039,
-2.430417060852051,
-2.3... | [
-1187768.75
] | [
-2.2556450366973877,
4.00722599029541,
-11.538003921508789,
3.0329720973968506,
0.727419376373291,
-5.395809650421143,
10.46437931060791,
-4.627818584442139,
-12.21638298034668,
1.1077525615692139,
11.850762367248535,
1.002949595451355,
-2.588832378387451,
0.6307061910629272,
-0.88162237... |
[H:54][C@:23]1([C@@:24]([C@:25]([O:9][C@:21]([C@@:22]1([H:53])[O:6][H:31])([H:52])[C:20]([H:50])([H:51])[O:5][H:30])([H:56])[C@@:27]([H:58])([F:4])[P:29](=[O:3])([O:10][H:34])[O:11][H:35])([H:55])[O:8][H:33])[O:7][H:32].[H:59][C@@:28]([C:13](=[O:2])[N:14]([H:36])[C:17]([H:41])([H:42])[H:43])([C:26]([H:57])([C:18]([H:44... | [
2.445410966873169,
2.9033219814300537,
-0.31919699907302856,
-0.0811230018734932,
-0.9279900193214417,
-1.11313796043396,
-4.3667378425598145,
-2.691274881362915,
3.245487928390503,
-3.580310106277466,
-0.6213949918746948,
0.9732570052146912,
-0.06507699936628342,
3.325671911239624,
3.12... | [
-1187747.75
] | [
2.487210988998413,
-0.3199499249458313,
4.3754377365112305,
8.983964920043945,
1.3502256870269775,
6.366430282592773,
-13.893453598022461,
-2.34047269821167,
-19.897964477539062,
-6.918740272521973,
-7.181417465209961,
-1.1653075218200684,
-1.0799248218536377,
-0.40368905663490295,
-1.80... |
[H:41][c:12]1[c:13]([c:18]([c:26]2[c:25]([c:17]1[H:46])[C:10](=[C:9]([N:30]2[H:53])[H:39])[C:37]([H:64])([H:65])[C@@:38]([H:66])([C:7](=[O:2])[N:31]([H:54])[C:35]([H:59])([H:60])[H:61])[N:33]([H:55])[C:6](=[O:1])[C:34]([H:56])([H:57])[H:58])[H:47])[H:42].[H:40][c:11]1[c:14]([c:19]([c:27]2[c:24]([c:16]1[H:45])[N:5]=[C:8... | [
-3.0552549362182617,
-5.205248832702637,
-1.0120140314102173,
-2.196697950363159,
-1.666551947593689,
-3.9950718879699707,
-3.8396520614624023,
1.5439549684524536,
0.7799050211906433,
-2.2558090686798096,
0.7926790118217468,
-1.882215976715088,
2.2155749797821045,
7.048168182373047,
1.48... | [
-1558273.75
] | [
3.110600709915161,
7.594205379486084,
-4.71122407913208,
8.231285095214844,
8.597936630249023,
14.782129287719727,
10.377287864685059,
4.75057315826416,
-1.6612167358398438,
7.160729885101318,
7.271214962005615,
5.490766525268555,
6.380266189575195,
-10.89146900177002,
11.69382381439209,... |
[H:41][c:12]1[c:13]([c:18]([c:26]2[c:25]([c:17]1[H:46])[C:10](=[C:9]([N:30]2[H:53])[H:39])[C:37]([H:64])([H:65])[C@@:38]([H:66])([C:7](=[O:2])[N:31]([H:54])[C:35]([H:59])([H:60])[H:61])[N:33]([H:55])[C:6](=[O:1])[C:34]([H:56])([H:57])[H:58])[H:47])[H:42].[H:40][c:11]1[c:14]([c:19]([c:27]2[c:24]([c:16]1[H:45])[N:5]=[C:8... | [
3.294779062271118,
5.00047492980957,
0.8762400150299072,
4.445021152496338,
1.336258053779602,
-1.7267869710922241,
2.340967893600464,
-1.4122029542922974,
3.164824962615967,
2.8299639225006104,
-0.9308429956436157,
0.04827199876308441,
-3.0579090118408203,
-6.8873090744018555,
0.3024980... | [
-1558274.375
] | [
0.8407068252563477,
-7.454315185546875,
-5.291408538818359,
-17.009593963623047,
-7.645681858062744,
5.261609077453613,
-7.128628253936768,
-4.919066905975342,
-7.548518180847168,
-8.802595138549805,
-7.228883743286133,
0.6650985479354858,
-14.509346008300781,
11.258781433105469,
1.58405... |
[H:41][c:12]1[c:13]([c:18]([c:26]2[c:25]([c:17]1[H:46])[C:10](=[C:9]([N:30]2[H:53])[H:39])[C:37]([H:64])([H:65])[C@@:38]([H:66])([C:7](=[O:2])[N:31]([H:54])[C:35]([H:59])([H:60])[H:61])[N:33]([H:55])[C:6](=[O:1])[C:34]([H:56])([H:57])[H:58])[H:47])[H:42].[H:40][c:11]1[c:14]([c:19]([c:27]2[c:24]([c:16]1[H:45])[N:5]=[C:8... | [
3.227541923522949,
-4.822320938110352,
1.4113140106201172,
2.059920072555542,
-1.2464619874954224,
4.159212112426758,
3.772942066192627,
1.447029948234558,
-0.9619969725608826,
2.231657028198242,
0.9039469957351685,
1.7712960243225098,
-2.2681379318237305,
6.896759986877441,
-1.996286988... | [
-1558274.125
] | [
-3.3403215408325195,
7.344496250152588,
4.353009223937988,
-8.252847671508789,
6.903190612792969,
-15.028515815734863,
-10.580974578857422,
5.054112911224365,
1.5440338850021362,
-7.872572422027588,
7.40429162979126,
-5.598577499389648,
-10.406033515930176,
-11.071145057678223,
-10.02899... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.