smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
4.194562911987305,
1.3083839416503906,
-1.484231948852539,
5.597023010253906,
2.1285760402679443,
0.31409400701522827,
-0.439875990152359,
-5.024112224578857,
-0.8509920239448547,
-0.5475260019302368,
-5.5482177734375,
1.3097699880599976,
-1.2128729820251465,
-6.976171016693115,
-0.29111... | [
-1160248.875
] | [
-13.954389572143555,
56.656734466552734,
14.118932723999023,
-39.80097961425781,
40.17668533325195,
-22.224998474121094,
-25.627286911010742,
-4.99462366104126,
26.927753448486328,
-24.64040756225586,
-7.629065036773682,
-47.281253814697266,
-0.862696647644043,
29.486587524414062,
15.372... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.7625620365142822,
-2.524409055709839,
-2.38114595413208,
1.21390700340271,
4.449862003326416,
2.507589101791382,
-2.0795629024505615,
-1.7451180219650269,
0.6057450175285339,
2.2210299968719482,
0.05485599860548973,
0.06945300102233887,
0.7383540272712708,
1.9487700462341309,
1.5398700... | [
-691730.3125
] | [
7.109306812286377,
-21.48537826538086,
-12.391190528869629,
-3.3702266216278076,
3.897594451904297,
1.0137939453125,
-2.2337441444396973,
-10.11258602142334,
0.2113785296678543,
26.70852279663086,
-5.605126857757568,
-12.014972686767578,
23.254032135009766,
21.73359489440918,
15.00157260... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.8483499884605408,
-0.5160229802131653,
-2.236967086791992,
1.7536009550094604,
0.4246610105037689,
2.396212100982666,
-0.7416189908981323,
4.185242176055908,
0.6043270230293274,
-1.970358967781067,
-2.9140799045562744,
-3.1882760524749756,
-0.1609320044517517,
-0.285398006439209,
-1.2... | [
-668475.3125
] | [
40.10882568359375,
11.015521049499512,
51.551883697509766,
-3.2783398628234863,
5.778290271759033,
-23.81001853942871,
5.547382354736328,
-6.081765651702881,
12.42822551727295,
22.588247299194336,
21.132349014282227,
-13.026260375976562,
-33.37736511230469,
13.536808967590332,
-42.382217... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-2.5833261013031006,
-4.290543079376221,
1.2489069700241089,
-3.168858051300049,
-3.5359020233154297,
-0.9276679754257202,
7.11126708984375,
4.52159309387207,
1.3753249645233154,
7.6996049880981445,
4.002077102661133,
3.37253999710083,
6.606222152709961,
2.595428943634033,
2.225260972976... | [
-1160219.25
] | [
-34.58177185058594,
52.94969940185547,
2.5178146362304688,
-36.52268600463867,
33.123600006103516,
0.44946056604385376,
3.64165997505188,
-6.087212085723877,
3.4651148319244385,
28.634368896484375,
7.164224147796631,
33.665283203125,
-7.589873790740967,
-3.4121549129486084,
7.10699892044... |
[H:25][C:9]1=[C:12]([O:4][C:14](=[C:11]1[H:27])[C:19]([H:34])([H:35])[H:36])[C:13]2=[C:10]([C:8](=[N:3][N:15]2[H:28])[H:24])[H:26].[H:42][C@@:22]([C:7](=[O:2])[N:16]([H:29])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:23])[N:17]([H:30])[C:6](=[O:1])[C:18]([H:31])([H:32])[H:33] | [
2.8928070068359375,
-1.689689040184021,
2.0049760341644287,
-2.1997671127319336,
-2.6279680728912354,
1.9841820001602173,
2.312643051147461,
3.256213903427124,
0.6861730217933655,
-0.5262219905853271,
1.5991270542144775,
-2.74031400680542,
-0.03532699868083,
-0.9101870059967041,
-1.16650... | [
-668580.4375
] | [
6.37161111831665,
3.3882570266723633,
1.3164855241775513,
2.288545608520508,
12.694368362426758,
-0.22930103540420532,
7.102267742156982,
5.156542778015137,
-19.679527282714844,
7.093875408172607,
-1.8130172491073608,
-2.7936153411865234,
-7.786498069763184,
4.977293968200684,
-5.3133463... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-0.733905017375946,
4.754370212554932,
-0.5926799774169922,
4.05118989944458,
0.012763000093400478,
2.007934093475342,
-2.3816640377044678,
-3.5211219787597656,
1.4408069849014282,
0.6897180080413818,
1.7515549659729004,
-0.34812599420547485,
1.8384079933166504,
-0.8095399737358093,
-0.3... | [
-691694.6875
] | [
-38.618900299072266,
-17.2668399810791,
-28.537094116210938,
3.95355224609375,
-16.418006896972656,
6.000308036804199,
5.391545295715332,
-157.29994201660156,
123.72852325439453,
-5.1078410148620605,
41.59790802001953,
38.658199310302734,
20.219959259033203,
-4.890752792358398,
64.450874... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
2.2407779693603516,
3.993943929672241,
5.225247859954834,
3.208125114440918,
4.83531379699707,
3.131047010421753,
-4.35408878326416,
-4.237256050109863,
-4.43927001953125,
-2.335453987121582,
-4.628800868988037,
-3.8089659214019775,
-3.6542320251464844,
-4.024328231811523,
-2.19548606872... | [
-1160210.875
] | [
-26.562089920043945,
15.649382591247559,
0.1351231187582016,
-64.10731506347656,
-12.369793891906738,
12.645748138427734,
22.528961181640625,
28.376018524169922,
51.3062858581543,
-8.106230735778809,
29.924785614013672,
2.926698923110962,
-3.267228603363037,
28.74605369567871,
-74.550598... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.6842060089111328,
-1.8041690587997437,
0.683309018611908,
1.553279995918274,
2.0353310108184814,
-1.123540997505188,
3.3747410774230957,
-1.249526023864746,
2.2385969161987305,
-4.047835826873779,
-1.4822310209274292,
-0.7065879702568054,
-0.8798689842224121,
-0.9358019828796387,
0.32... | [
-668476.875
] | [
22.625316619873047,
9.566781997680664,
-4.940901279449463,
-12.49544906616211,
-18.780675888061523,
10.033831596374512,
-16.89116668701172,
1.875330924987793,
11.311781883239746,
5.578890800476074,
14.58934211730957,
-17.769960403442383,
-9.200264930725098,
-12.57261848449707,
6.97730827... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.8698469996452332,
1.802409052848816,
2.21681809425354,
0.6747789978981018,
-1.8052079677581787,
-1.426619052886963,
2.6931440830230713,
-3.748361110687256,
-1.20830500125885,
-2.7220449447631836,
2.5103209018707275,
-2.221987009048462,
-0.4902240037918091,
0.9381170272827148,
1.418601... | [
-668476.5625
] | [
11.458539009094238,
-26.229713439941406,
-26.314706802368164,
6.9875359535217285,
-12.305642127990723,
5.523500919342041,
4.203688144683838,
1.3092080354690552,
8.45517635345459,
-6.317032337188721,
31.461111068725586,
-16.21430206298828,
13.117485046386719,
2.784970760345459,
23.2972393... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-1.4774450063705444,
2.8791720867156982,
1.759827971458435,
3.9515581130981445,
-2.9956579208374023,
-0.15465599298477173,
2.3918559551239014,
3.8112950325012207,
-0.8728259801864624,
-1.2241569757461548,
0.05104200169444084,
1.847506046295166,
1.328065037727356,
-1.104222059249878,
1.46... | [
-691730.1875
] | [
39.344764709472656,
18.725635528564453,
-5.8168864250183105,
10.884505271911621,
-3.215155601501465,
-17.376543045043945,
17.512165069580078,
0.4235966205596924,
2.721217393875122,
-24.761707305908203,
9.296516418457031,
16.42412567138672,
37.762908935546875,
1.725638747215271,
4.4110999... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-2.4248359203338623,
-1.2767200469970703,
4.114768981933594,
3.9465560913085938,
-1.1684889793395996,
-1.160156011581421,
0.7681519985198975,
4.576398849487305,
-1.8533719778060913,
-1.1071759462356567,
0.7601780295372009,
1.4739530086517334,
0.6946089863777161,
-1.1557270288467407,
0.39... | [
-691729.8125
] | [
-21.786521911621094,
-37.82280731201172,
10.524847984313965,
21.091331481933594,
0.46051478385925293,
-27.289945602416992,
-4.754480838775635,
10.910483360290527,
-3.682145118713379,
-5.101761341094971,
-2.5223517417907715,
7.240342140197754,
9.427999496459961,
-18.319068908691406,
-12.5... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.0453219413757324,
-3.650712013244629,
-0.419981986284256,
-3.9168670177459717,
2.045635938644409,
1.040397047996521,
4.3900980949401855,
1.9703340530395508,
1.2831670045852661,
1.2639570236206055,
-0.027286000549793243,
-1.0127439498901367,
-1.2436610460281372,
0.29375600814819336,
0.4... | [
-691705.5625
] | [
-18.790321350097656,
-26.84247589111328,
-18.420331954956055,
-25.20583152770996,
-7.013535022735596,
-14.18774127960205,
30.75495147705078,
10.400447845458984,
10.226950645446777,
27.75054931640625,
-16.38376808166504,
-3.541306257247925,
-24.316373825073242,
-28.147445678710938,
-33.81... |
[H:58][C@@:32]([C:13](=[O:3])[N:21]([H:36])[C:26]([H:44])([H:45])[H:46])([C:31]([H:56])([H:57])[C:29]([H:52])([H:53])[C:12](=[O:2])[N:20]([H:34])[H:35])[N:23]([H:39])[C:11](=[O:1])[C:25]([H:41])([H:42])[H:43].[H:47][C:27]([H:48])([H:49])[N:24]([H:40])[S:33](=[O:4])(=[O:5])[c:19]1[c:16]([c:14]([c:18]([c:15]([c:17]1[F:9]... | [
2.0459840297698975,
4.139043807983398,
-4.189430236816406,
0.7087470293045044,
-1.4174890518188477,
-0.4369949996471405,
0.8459309935569763,
-0.33477500081062317,
-3.7857940196990967,
-6.067323207855225,
-3.2525200843811035,
3.45687198638916,
-4.022396087646484,
-4.506524085998535,
3.898... | [
-1574166
] | [
-4.489840984344482,
2.4409141540527344,
-1.99505615234375,
-15.30943489074707,
-5.894652366638184,
-13.0089750289917,
7.4786152839660645,
10.214276313781738,
5.049439430236816,
48.764991760253906,
8.22481918334961,
-37.8198127746582,
-0.6904371976852417,
43.868282318115234,
-45.144725799... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
2.7858190536499023,
-0.47569701075553894,
-2.724472999572754,
-0.6969109773635864,
3.7234489917755127,
0.5807989835739136,
-2.6459920406341553,
-3.1154239177703857,
0.9529899954795837,
2.1778008937835693,
1.2016240358352661,
0.42353901267051697,
-0.2757810056209564,
1.4716160297393799,
2... | [
-691732.0625
] | [
13.775829315185547,
-14.448522567749023,
-16.22726821899414,
-9.783171653747559,
3.5858113765716553,
-7.975109100341797,
13.581036567687988,
7.147015571594238,
-3.2547218799591064,
5.202087879180908,
-3.7368931770324707,
-32.80036163330078,
-0.09590327739715576,
27.49169158935547,
-1.556... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-2.248505115509033,
3.4800069332122803,
0.44810599088668823,
-4.041797161102295,
3.0290439128875732,
-1.1743210554122925,
4.84894323348999,
-5.635494232177734,
5.758025169372559,
5.2514848709106445,
-4.249597072601318,
4.117249011993408,
4.389840126037598,
-3.506392002105713,
6.033360004... | [
-1160255.375
] | [
-7.7760796546936035,
24.42381477355957,
-38.181182861328125,
42.7305908203125,
33.94770050048828,
-13.374151229858398,
-4.0580525398254395,
9.962469100952148,
-7.829762935638428,
-33.17567443847656,
-6.243889808654785,
23.082462310791016,
4.535632610321045,
-25.70016098022461,
-26.997526... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
2.88047194480896,
0.7594590187072754,
5.808401107788086,
4.760031223297119,
2.0654900074005127,
5.0070929527282715,
-5.123403072357178,
0.6661400198936462,
-4.594458103179932,
-5.280345916748047,
-1.418720006942749,
-5.348418235778809,
-4.883714199066162,
-1.1427170038223267,
-3.24227309... | [
-1160208.875
] | [
-19.77172088623047,
-11.447773933410645,
-4.0308027267456055,
-46.77136993408203,
27.374431610107422,
-5.023938179016113,
19.256301879882812,
-49.21963882446289,
7.463864803314209,
26.231664657592773,
25.581607818603516,
10.480403900146484,
10.949649810791016,
26.08955192565918,
-30.5739... |
[H:58][C@@:32]([C:13](=[O:3])[N:21]([H:36])[C:26]([H:44])([H:45])[H:46])([C:31]([H:56])([H:57])[C:29]([H:52])([H:53])[C:12](=[O:2])[N:20]([H:34])[H:35])[N:23]([H:39])[C:11](=[O:1])[C:25]([H:41])([H:42])[H:43].[H:47][C:27]([H:48])([H:49])[N:24]([H:40])[S:33](=[O:4])(=[O:5])[c:19]1[c:16]([c:14]([c:18]([c:15]([c:17]1[F:9]... | [
2.1734530925750732,
4.15418815612793,
-4.154365062713623,
0.7845240235328674,
-1.4724730253219604,
-0.49617499113082886,
0.9604060053825378,
-0.29973500967025757,
-3.7835519313812256,
-6.110945224761963,
-3.2790310382843018,
3.236788034439087,
-4.0921220779418945,
-4.516251087188721,
3.7... | [
-1574164.5
] | [
-4.11807918548584,
2.2183759212493896,
-1.375928282737732,
-14.606229782104492,
-6.144512176513672,
-14.565593719482422,
7.0105299949646,
10.51346206665039,
6.299733638763428,
46.23357391357422,
22.77318000793457,
-23.08266258239746,
5.135037899017334,
41.27395248413086,
-37.20751953125,... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
1.5505759716033936,
-0.564490020275116,
-1.9343830347061157,
-1.1423029899597168,
-0.9866269826889038,
2.5284628868103027,
0.7758960127830505,
3.4574100971221924,
1.7843949794769287,
-0.6403660178184509,
-2.8341801166534424,
-4.358448028564453,
0.8151599764823914,
-0.40821701288223267,
-... | [
-668482.125
] | [
-10.925630569458008,
5.2787299156188965,
10.414238929748535,
4.318775653839111,
21.522174835205078,
9.090620040893555,
-3.0014708042144775,
3.5742008686065674,
20.133634567260742,
11.893692970275879,
-1.5193486213684082,
-1.2471481561660767,
22.34773826599121,
1.8447093963623047,
-7.1912... |
[H:26][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[H:25])[H:27])[H:29])/[C:9](=[N:4]/[H:23])/[N:16]([H:30])[H:31])[H:28].[H:42][C@@:22]([C:8](=[O:3])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:24])[N:18]([H:33])[C:7](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
-0.13516099750995636,
-4.469381809234619,
0.5403249859809875,
-1.33194899559021,
0.9581379890441895,
-3.8222849369049072,
2.4640769958496094,
1.3558260202407837,
-4.5478692054748535,
-1.755031943321228,
-0.7034950256347656,
6.410614967346191,
1.1571849584579468,
-1.7241179943084717,
-2.0... | [
-668596.25
] | [
12.614301681518555,
26.079938888549805,
7.604396343231201,
9.456750869750977,
-1.4837976694107056,
0.8361615538597107,
-4.402369976043701,
-1.8115432262420654,
13.780810356140137,
-12.923955917358398,
-55.73591613769531,
-31.068777084350586,
-2.9375076293945312,
1.6870959997177124,
10.23... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-0.7627869844436646,
2.121371030807495,
-2.7173399925231934,
0.6804410219192505,
4.765504837036133,
0.7656599879264832,
0.7576360106468201,
-4.058929920196533,
1.61695396900177,
0.13362300395965576,
-0.6129599809646606,
-0.7673850059509277,
0.9101899862289429,
1.9439300298690796,
0.44626... | [
-691711.9375
] | [
-0.13562354445457458,
32.68204116821289,
-8.217423439025879,
30.96055030822754,
-10.964171409606934,
28.580307006835938,
-2.594236135482788,
-5.651549339294434,
12.7719087600708,
-0.8141112327575684,
-11.067008018493652,
15.032573699951172,
-16.868972778320312,
9.355195045471191,
32.4999... |
[H:58][C@@:32]([C:13](=[O:3])[N:21]([H:36])[C:26]([H:44])([H:45])[H:46])([C:31]([H:56])([H:57])[C:29]([H:52])([H:53])[C:12](=[O:2])[N:20]([H:34])[H:35])[N:23]([H:39])[C:11](=[O:1])[C:25]([H:41])([H:42])[H:43].[H:47][C:27]([H:48])([H:49])[N:24]([H:40])[S:33](=[O:4])(=[O:5])[c:19]1[c:16]([c:14]([c:18]([c:15]([c:17]1[F:9]... | [
-2.1828269958496094,
4.09647798538208,
4.294270038604736,
-0.8153169751167297,
-1.4643659591674805,
0.49243998527526855,
-1.0323389768600464,
-0.3466539978981018,
3.828784942626953,
6.084082126617432,
-3.3023359775543213,
-3.2390949726104736,
4.055165767669678,
-4.5366010665893555,
-3.74... | [
-1574164.875
] | [
4.246559143066406,
2.153028964996338,
1.0367146730422974,
14.78359317779541,
-6.231358051300049,
14.315238952636719,
-6.858563423156738,
10.435646057128906,
-6.148653984069824,
-45.96388626098633,
22.8465633392334,
24.075939178466797,
-4.821163177490234,
41.33995819091797,
36.91482543945... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.8605189919471741,
-3.769386053085327,
0.4064210057258606,
1.95176100730896,
1.7660260200500488,
3.894706964492798,
2.556610107421875,
3.2971389293670654,
-2.8655989170074463,
-1.095844030380249,
-0.7518360018730164,
0.43260499835014343,
0.26287001371383667,
1.62460196018219,
1.50410199... | [
-691731.25
] | [
4.036509990692139,
-16.104997634887695,
-10.198627471923828,
40.92646408081055,
6.452087879180908,
10.063016891479492,
16.681533813476562,
34.72000503540039,
-3.251552104949951,
-2.602097988128662,
-22.215492248535156,
3.5670742988586426,
13.300509452819824,
4.02454948425293,
14.58671188... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
4.36447286605835,
-1.738698959350586,
-2.3097050189971924,
2.941180944442749,
-3.7473390102386475,
-2.3261489868164062,
-0.0021410000044852495,
4.505245208740234,
4.36185884475708,
0.7567669749259949,
6.516982078552246,
4.717059135437012,
-1.4298150539398193,
6.124573230743408,
4.8098368... | [
-1160265
] | [
3.1932570934295654,
-21.365272521972656,
32.00364303588867,
24.43189811706543,
17.15506935119629,
43.692176818847656,
-11.75210189819336,
28.907604217529297,
-13.365370750427246,
-30.528322219848633,
-11.369037628173828,
-16.291791915893555,
30.59967613220215,
-5.095315456390381,
-23.633... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.12725399434566498,
0.4749400019645691,
4.615815162658691,
4.325614929199219,
3.847646951675415,
-0.3380100131034851,
-2.7627921104431152,
-2.0126709938049316,
-1.9634499549865723,
0.2146729975938797,
1.2006889581680298,
1.6219919919967651,
2.2844419479370117,
0.8625249862670898,
-0.286... | [
-691708.875
] | [
24.58315086364746,
-10.439671516418457,
29.881052017211914,
-2.612812042236328,
14.675676345825195,
5.99737548828125,
8.435047149658203,
-2.4611525535583496,
10.687232971191406,
14.775458335876465,
28.84422492980957,
-0.4338266849517822,
4.402030944824219,
-16.515872955322266,
-10.547616... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.22370800375938416,
-0.6839529871940613,
4.615324974060059,
4.261218070983887,
3.752963066101074,
0.6393409967422485,
-0.08321099728345871,
-1.7555979490280151,
-3.700145959854126,
0.045903000980615616,
0.8868460059165955,
2.1811089515686035,
1.3233100175857544,
1.741724967956543,
-0.22... | [
-691727.8125
] | [
21.612520217895508,
-11.247190475463867,
15.204447746276855,
-11.569145202636719,
-2.866798162460327,
3.303199291229248,
3.5190579891204834,
-6.75222635269165,
-0.31839296221733093,
-13.068870544433594,
-1.9613243341445923,
31.185043334960938,
16.824687957763672,
25.32801628112793,
-23.3... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
4.727475166320801,
-1.4395439624786377,
4.837012767791748,
2.9388539791107178,
-2.955251932144165,
4.071715831756592,
-2.3311779499053955,
6.001007080078125,
-4.349646091461182,
-1.9202920198440552,
4.768840789794922,
-2.594197988510132,
-3.6286609172821045,
4.2950310707092285,
-3.952765... | [
-1160259.25
] | [
-68.86279296875,
8.573253631591797,
2.4716804027557373,
-12.158973693847656,
41.93496322631836,
25.565332412719727,
0.4704507887363434,
-26.926313400268555,
5.308605194091797,
-15.187568664550781,
-12.812287330627441,
-38.6826286315918,
18.1025390625,
-0.18006810545921326,
7.233243942260... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-0.42061999440193176,
-5.612693786621094,
-0.2772510051727295,
-0.17401400208473206,
-3.66971492767334,
-1.6330740451812744,
2.772136926651001,
7.792095184326172,
2.0104150772094727,
4.882839202880859,
8.021039962768555,
2.5997769832611084,
3.4077579975128174,
6.670213222503662,
3.659734... | [
-1160208.125
] | [
-13.428464889526367,
-15.519903182983398,
33.50894546508789,
-4.433746814727783,
19.312732696533203,
14.519256591796875,
20.293996810913086,
-3.5600907802581787,
-19.24797248840332,
-30.460147857666016,
-16.859947204589844,
14.089360237121582,
29.869691848754883,
-2.3555266857147217,
-15... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-0.2971169948577881,
-3.1164801120758057,
-4.628798007965088,
-2.318526029586792,
-2.1354329586029053,
-3.6159379482269287,
-0.4605349898338318,
3.918879985809326,
5.25974702835083,
-0.18432199954986572,
3.8661000728607178,
7.42601203918457,
0.6699870228767395,
5.515727996826172,
6.20789... | [
-1160265.25
] | [
-7.609315395355225,
-2.8148248195648193,
40.37095642089844,
10.679579734802246,
-30.538501739501953,
14.931646347045898,
22.718734741210938,
-3.642019271850586,
14.328579902648926,
24.075328826904297,
7.286654472351074,
-27.437002182006836,
6.752813339233398,
-45.90861892700195,
6.041815... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-1.9596229791641235,
0.29360300302505493,
4.658997058868408,
4.197299957275391,
-1.1514359712600708,
-1.3525320291519165,
0.6810600161552429,
4.800862789154053,
-1.1974990367889404,
-1.4208999872207642,
-0.28959399461746216,
1.0873889923095703,
1.359004020690918,
-0.7552689909934998,
0.7... | [
-691704
] | [
-1.210314154624939,
-8.248138427734375,
-11.190882682800293,
12.85524845123291,
2.979696750640869,
-15.845745086669922,
3.9211177825927734,
5.728109836578369,
5.670217990875244,
-20.286170959472656,
-17.564111709594727,
55.110443115234375,
24.06668472290039,
-5.292133331298828,
3.3494725... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
5.3816142082214355,
1.4850480556488037,
0.06456200033426285,
5.762699127197266,
3.827583074569702,
0.7048159837722778,
-6.368925094604492,
-2.075521945953369,
3.5068509578704834,
-6.559410095214844,
-0.32079899311065674,
2.0796499252319336,
-7.917647838592529,
-2.0121359825134277,
1.8850... | [
-1160202
] | [
-29.8865966796875,
50.017578125,
-21.962982177734375,
-24.95441246032715,
-13.241275787353516,
-54.65879821777344,
-11.055888175964355,
21.52560043334961,
-26.140750885009766,
4.100412845611572,
-28.421730041503906,
22.563833236694336,
-8.773955345153809,
10.938804626464844,
31.895978927... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.4430350065231323,
-0.5814170241355896,
2.361959934234619,
-0.32165300846099854,
0.1769530028104782,
-2.9269700050354004,
-0.04341699928045273,
3.5842111110687256,
-0.523360013961792,
3.346421003341675,
-3.6026151180267334,
2.5679080486297607,
-0.35877400636672974,
-0.3132370114326477,
... | [
-668433.8125
] | [
1.3252878189086914,
20.610912322998047,
-35.93013000488281,
-5.336108207702637,
-14.227540016174316,
25.2598876953125,
-10.450599670410156,
-6.148050308227539,
14.381577491760254,
29.820695877075195,
12.266541481018066,
-14.09798526763916,
-22.44978904724121,
-14.68205738067627,
74.06758... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-1.6866049766540527,
-0.8290050029754639,
6.009461879730225,
-2.716387987136841,
-2.9854071140289307,
5.142790794372559,
4.548180103302002,
4.862895965576172,
-3.044210910797119,
5.3820319175720215,
3.1582460403442383,
-4.039301872253418,
5.492598056793213,
4.92367696762085,
-5.096168041... | [
-1160204.5
] | [
-37.755767822265625,
-48.07453918457031,
-86.78279876708984,
2.625023603439331,
25.23501205444336,
-14.083290100097656,
-10.520451545715332,
-1.2366880178451538,
-41.05854034423828,
-28.351045608520508,
-16.097610473632812,
-0.031110014766454697,
-54.61082458496094,
12.160554885864258,
1... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
3.671489953994751,
-2.438838005065918,
-1.2362589836120605,
-0.7021769881248474,
-0.10246200114488602,
-2.764612913131714,
-1.316588044166565,
1.8281899690628052,
4.433300971984863,
1.6851340532302856,
-1.2879990339279175,
1.5647250413894653,
-0.20038899779319763,
-0.1889670044183731,
-0... | [
-691690.9375
] | [
94.93285369873047,
-28.607789993286133,
-29.33556365966797,
0.9562318325042725,
-8.171857833862305,
5.48162841796875,
-4.690577983856201,
15.861485481262207,
-1.3847804069519043,
-4.92816686630249,
-10.562386512756348,
-19.176517486572266,
8.227570533752441,
23.57341766357422,
-23.369564... |
[H:26][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[H:25])[H:27])[H:29])/[C:9](=[N:4]/[H:23])/[N:16]([H:30])[H:31])[H:28].[H:42][C@@:22]([C:8](=[O:3])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:24])[N:18]([H:33])[C:7](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
1.8942630290985107,
-5.529715061187744,
-3.2791810035705566,
-1.3807950019836426,
5.103768825531006,
-0.03743100166320801,
-1.749040961265564,
0.41335201263427734,
1.1063790321350098,
0.3675310015678406,
-2.0572009086608887,
2.7676210403442383,
1.1618809700012207,
2.0096969604492188,
-0.... | [
-668605.0625
] | [
13.515887260437012,
28.625797271728516,
6.301487445831299,
-0.11507325619459152,
-4.861608982086182,
-5.816264629364014,
0.5222178101539612,
4.625433921813965,
-12.986876487731934,
0.8814610838890076,
-65.3438491821289,
-23.854373931884766,
2.7374038696289062,
1.5469497442245483,
-2.0078... |
[H:41][c:17]1[c:14]([c:20]([c:25]([c:19]([c:23]1[C:11](=[O:2])[C:31]([H:51])([H:52])[S:9][C:13]2=[N:8][c:22]3[c:16]([c:21]([c:15]([c:18]([c:24]3[N:26]2[H:44])[H:42])[H:39])[Br:7])[H:40])[H:43])[S:37](=[O:4])(=[O:5])[N:29]([H:46])[H:47])[Cl:6])[H:38].[H:62][C@:36]1([C:35]([C:34]([C:33]([N:28]1[C:10](=[O:1])[C:30]([H:48]... | [
3.6622819900512695,
-1.6261999607086182,
0.8370810151100159,
-3.6358981132507324,
-0.8234419822692871,
-3.9611868858337402,
4.234373092651367,
1.2238349914550781,
4.316712856292725,
-6.429399013519287,
-3.6222379207611084,
1.8025829792022705,
-4.305868148803711,
-3.1662399768829346,
2.96... | [
-3371015.75
] | [
9.154984474182129,
-2.8130106925964355,
7.758306503295898,
9.845437049865723,
-16.887422561645508,
29.438608169555664,
1.478225588798523,
1.0917071104049683,
-10.48835563659668,
22.542224884033203,
37.44903564453125,
-20.29848289489746,
-5.888850212097168,
32.13662338256836,
-35.84202194... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
2.750138998031616,
2.9495720863342285,
-2.60329008102417,
0.594215989112854,
3.037199020385742,
4.460419178009033,
-1.8812940120697021,
-3.316783905029297,
0.7020149827003479,
0.9427919983863831,
1.7089580297470093,
-0.6844450235366821,
0.92079097032547,
0.5482670068740845,
1.87969195842... | [
-691729.625
] | [
15.502044677734375,
-6.058140277862549,
8.947295188903809,
6.559090614318848,
7.804764747619629,
-2.370900869369507,
-20.601917266845703,
-17.939529418945312,
-13.903497695922852,
-3.51347279548645,
11.997352600097656,
-18.78971290588379,
-2.9917991161346436,
14.218996047973633,
29.11660... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.35229599475860596,
-0.8682990074157715,
4.226202011108398,
2.687727928161621,
-1.6876959800720215,
-2.8671391010284424,
-2.8906679153442383,
1.859913945198059,
-1.9147419929504395,
0.5540239810943604,
1.3542389869689941,
2.3129360675811768,
1.7927219867706299,
-0.048503998667001724,
0.... | [
-691728.3125
] | [
4.763210773468018,
1.0468286275863647,
-4.593294620513916,
-9.624970436096191,
-3.919797897338867,
-21.73845672607422,
-3.2347846031188965,
-12.01356029510498,
-6.8185601234436035,
18.366350173950195,
-11.463947296142578,
24.856719970703125,
34.886959075927734,
-29.21868896484375,
4.3760... |
[H:41][c:17]1[c:14]([c:20]([c:25]([c:19]([c:23]1[C:11](=[O:2])[C:31]([H:51])([H:52])[S:9][C:13]2=[N:8][c:22]3[c:16]([c:21]([c:15]([c:18]([c:24]3[N:26]2[H:44])[H:42])[H:39])[Br:7])[H:40])[H:43])[S:37](=[O:4])(=[O:5])[N:29]([H:46])[H:47])[Cl:6])[H:38].[H:62][C@:36]1([C:35]([C:34]([C:33]([N:28]1[C:10](=[O:1])[C:30]([H:48]... | [
1.5722090005874634,
-0.9968330264091492,
2.769239902496338,
-3.7487120628356934,
0.17525699734687805,
-3.5319089889526367,
2.337740898132324,
0.017511000856757164,
-0.7081260085105896,
-6.572917938232422,
-2.5642929077148438,
2.207503080368042,
-4.479167938232422,
-2.0928080081939697,
3.... | [
-3371009
] | [
9.07981014251709,
6.680227756500244,
-8.572652816772461,
10.647540092468262,
-15.704197883605957,
30.492637634277344,
3.348034143447876,
-10.996124267578125,
1.242478370666504,
21.366018295288086,
37.80503463745117,
-19.773176193237305,
-5.608766078948975,
33.60931396484375,
-34.88888168... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
2.0682730674743652,
2.720438003540039,
-3.1793460845947266,
-0.4932659864425659,
0.02185400016605854,
4.710134029388428,
-2.3235630989074707,
-1.9663300514221191,
0.15579399466514587,
1.1556710004806519,
1.2518559694290161,
-0.8471760153770447,
1.605654001235962,
1.4059890508651733,
2.03... | [
-691716.9375
] | [
-23.500289916992188,
-3.204348087310791,
14.997858047485352,
-0.7279802560806274,
-23.55841636657715,
31.945880889892578,
-39.977264404296875,
26.451032638549805,
40.798927307128906,
-23.311677932739258,
22.41475486755371,
-33.53986740112305,
-17.953845977783203,
-27.980712890625,
37.969... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-1.700835943222046,
4.362362861633301,
1.6912360191345215,
-2.613248109817505,
5.1069512367248535,
-0.4402410089969635,
6.162263870239258,
-3.2060539722442627,
1.7376530170440674,
6.47510290145874,
-1.778372049331665,
0.14084599912166595,
7.5780930519104,
-1.6103190183639526,
2.213432073... | [
-1160221.125
] | [
41.184478759765625,
7.900804042816162,
-40.201904296875,
51.69493103027344,
-7.280552387237549,
-3.4403395652770996,
4.515229225158691,
-20.023914337158203,
3.254399299621582,
9.89670467376709,
5.285181999206543,
61.41852569580078,
-22.159757614135742,
-12.312488555908203,
-43.1039848327... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-1.1091279983520508,
4.041701793670654,
-1.0680530071258545,
4.225907802581787,
1.1178280115127563,
1.2567150592803955,
-0.7721729874610901,
-4.204080104827881,
1.9934829473495483,
0.3378700017929077,
1.9196460247039795,
0.21298100054264069,
2.1239070892333984,
-0.295181006193161,
0.0491... | [
-691731.4375
] | [
-0.19794081151485443,
-0.3338667154312134,
-10.607316017150879,
-1.8310796022415161,
4.856904983520508,
4.261631011962891,
5.247801303863525,
-1.2621748447418213,
-4.786355495452881,
-8.787525177001953,
26.13898468017578,
7.254556655883789,
31.724071502685547,
0.22343595325946808,
5.3548... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-0.8809030055999756,
-2.9741320610046387,
-2.1272261142730713,
-2.774872064590454,
2.294832944869995,
0.49103400111198425,
4.969010829925537,
1.5305049419403076,
1.2820570468902588,
1.1413359642028809,
-0.21102400124073029,
-0.8647940158843994,
-0.997596025466919,
0.1594109982252121,
0.9... | [
-691731.875
] | [
-14.063193321228027,
0.4247266948223114,
-10.459616661071777,
-6.694955825805664,
-4.048871994018555,
5.902556896209717,
44.047847747802734,
13.063502311706543,
-7.583174705505371,
-7.542094707489014,
-15.666634559631348,
-3.3254382610321045,
-16.340389251708984,
4.389577388763428,
7.257... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.5649030208587646,
-0.7858129739761353,
2.245950937271118,
-0.16301099956035614,
0.7697619795799255,
-2.8030550479888916,
0.49220699071884155,
3.3991429805755615,
0.8299880027770996,
3.3428399562835693,
-3.6223130226135254,
0.8273450136184692,
-0.561348021030426,
-0.4971889853477478,
1... | [
-668471.875
] | [
8.693286895751953,
-5.1548614501953125,
-34.623077392578125,
-6.0467848777771,
-4.6218061447143555,
23.55060577392578,
-11.312005043029785,
12.645127296447754,
-22.928787231445312,
2.4881632328033447,
-11.770934104919434,
9.18488597869873,
-27.281597137451172,
12.470855712890625,
59.5188... |
[H:23][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:25])[H:27])[N:5]=[O:1])[H:26])[H:24].[H:42][C@@:22]([C:8](=[O:4])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C:21]([H:40])([H:41])[C:20]([H:38])([H:39])[C:7](=[O:3])[N:15]([H:28])[H:29])[N:17]([H:31])[C:6](=[O:2])[C:18]([H:32])([H:33])[H:34] | [
-2.7138290405273438,
-2.0556070804595947,
3.1415419578552246,
-0.0922359973192215,
3.6041629314422607,
-2.8089799880981445,
-0.03687699884176254,
-0.40539300441741943,
2.4948959350585938,
2.1719729900360107,
-0.7367500066757202,
-2.5200068950653076,
-3.756382942199707,
-1.4845889806747437,... | [
-668564.25
] | [
-41.96019744873047,
21.334941864013672,
-26.099763870239258,
-3.799241304397583,
-1.1478190422058105,
-2.6457884311676025,
-11.76071834564209,
12.019426345825195,
-11.32480239868164,
-11.735739707946777,
6.1625494956970215,
2.2910988330841064,
39.546607971191406,
-10.335747718811035,
52.... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
4.520439147949219,
-0.9940760135650635,
4.057910919189453,
2.943444013595581,
-2.5450589656829834,
5.165925979614258,
-3.698951005935669,
4.800644874572754,
-4.309757232666016,
-4.708072185516357,
3.984112024307251,
-2.4081690311431885,
-4.86675500869751,
6.068356037139893,
-2.8892450332... | [
-1160188.875
] | [
-40.842647552490234,
-49.119178771972656,
-36.53610610961914,
-3.4039206504821777,
28.401884078979492,
-53.835426330566406,
-20.092853546142578,
-6.494248390197754,
58.71906280517578,
38.35409164428711,
16.4407901763916,
-20.314598083496094,
20.953855514526367,
-17.90070915222168,
-6.667... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
4.396286964416504,
0.6893100142478943,
-2.4651660919189453,
-1.4158589839935303,
2.980087995529175,
3.712536096572876,
-2.0976428985595703,
-3.581273078918457,
1.1421730518341064,
1.7687029838562012,
1.3344899415969849,
-0.20090700685977936,
-0.4667780101299286,
1.3426669836044312,
1.571... | [
-691727.6875
] | [
16.200345993041992,
-6.04489803314209,
-19.734214782714844,
3.482714891433716,
-10.743924140930176,
34.81863784790039,
-26.82805633544922,
-4.716935157775879,
17.073772430419922,
-0.03049694560468197,
11.140473365783691,
-17.406644821166992,
-11.428306579589844,
10.864588737487793,
2.894... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
2.886625051498413,
-0.3945389986038208,
6.350240230560303,
0.6226059794425964,
-1.2717269659042358,
5.9665069580078125,
0.6378480195999146,
-1.6301050186157227,
-7.304749011993408,
-1.6319210529327393,
-1.765058994293213,
-6.914473056793213,
-0.8047800064086914,
-0.7789459824562073,
-8.6... | [
-1160210.5
] | [
-47.884525299072266,
41.62364196777344,
36.849544525146484,
-5.799327850341797,
37.531578063964844,
44.70785903930664,
-27.77936363220215,
-3.048403263092041,
7.741866111755371,
58.182647705078125,
33.12895584106445,
-11.431126594543457,
5.283825397491455,
-0.0841778814792633,
27.4328117... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.663620948791504,
-1.2530289888381958,
-2.047110080718994,
1.5998460054397583,
0.3269459903240204,
1.8379499912261963,
4.158204078674316,
2.681957960128784,
-2.400635004043579,
-3.0751569271087646,
0.12594500184059143,
2.135737895965576,
-0.9955570101737976,
-0.7936009764671326,
-1.131... | [
-668468.625
] | [
-5.705314636230469,
-4.180715084075928,
16.385610580444336,
7.480813503265381,
6.346243858337402,
-8.508235931396484,
-19.279687881469727,
-35.477603912353516,
19.938661575317383,
-7.956417083740234,
-25.99264144897461,
-1.3362199068069458,
-0.12280599772930145,
7.454694747924805,
-24.24... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.565405011177063,
-0.4919140040874481,
-2.3183751106262207,
-1.2777429819107056,
-0.23779700696468353,
2.8405659198760986,
-0.03415599837899208,
4.375669002532959,
0.5306329727172852,
2.4480791091918945,
-3.0702550411224365,
-4.024507999420166,
-0.3836820125579834,
-0.32743901014328003,
... | [
-668479.3125
] | [
17.48930549621582,
0.47015315294265747,
11.71459674835205,
-6.751400947570801,
3.3739099502563477,
12.642780303955078,
13.670567512512207,
-7.194165229797363,
21.662307739257812,
3.7753186225891113,
-0.14471641182899475,
-20.063745498657227,
-32.199546813964844,
10.109801292419434,
-11.3... |
[H:38][C:21]1([C:19]([C:23]([C:20]([C:22]([C:24]1([H:43])[C:18]([H:32])([H:33])[N:14]([H:28])[S:26](=[O:1])(=[O:2])[C:25]([H:44])([H:45])[C:15]([H:29])([H:30])[H:31])([H:40])[H:41])([H:36])[H:37])([H:42])[N:13]([H:27])[C:11]2=[N:8][C:12](=[N:9][O:10]2)[C:17]([C:16]([F:3])([F:4])[F:5])([F:6])[F:7])([H:34])[H:35])[H:39] | [
-0.043706998229026794,
-4.996048927307129,
-1.876312017440796,
1.0746339559555054,
-3.428428888320923,
-3.2539479732513428,
-2.438241958618164,
5.199252128601074,
4.397033214569092,
-3.8076610565185547,
5.342382907867432,
2.7965810298919678,
-2.8554139137268066,
3.449512004852295,
3.1325... | [
-1160222.625
] | [
-36.930728912353516,
-11.589214324951172,
17.169189453125,
-44.638084411621094,
25.777597427368164,
4.822276592254639,
22.444250106811523,
5.150799751281738,
35.26213073730469,
35.09914779663086,
4.010254859924316,
-11.027996063232422,
34.001502990722656,
40.922752380371094,
0.7460249066... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
3.8911828994750977,
-1.9006890058517456,
1.736767053604126,
-1.4271819591522217,
2.363603115081787,
2.240097999572754,
2.770064115524292,
3.8615529537200928,
-0.6449220180511475,
1.693608045578003,
-0.3641059994697571,
0.4829530119895935,
-1.120144009590149,
-0.24084700644016266,
0.72326... | [
-691728
] | [
-5.173852443695068,
2.805528163909912,
1.1348212957382202,
23.000621795654297,
21.47364616394043,
-1.0459131002426147,
35.7430305480957,
30.372905731201172,
-10.760834693908691,
40.473968505859375,
-17.798913955688477,
17.83162498474121,
-36.89644241333008,
0.7056809067726135,
19.9863815... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.3506150245666504,
-3.6889638900756836,
-0.9454119801521301,
0.3222090005874634,
0.02183300070464611,
4.816475868225098,
0.844605028629303,
4.8463029861450195,
-1.357498049736023,
-0.5471929907798767,
-0.8252750039100647,
-0.04728500172495842,
-0.16007299721240997,
1.4824939966201782,
1... | [
-691709.0625
] | [
13.225235939025879,
-36.07404708862305,
7.453054904937744,
8.425376892089844,
6.025474548339844,
-1.553694725036621,
14.36673641204834,
36.79402160644531,
-0.9706158638000488,
-17.15468406677246,
-1.3947330713272095,
-10.657358169555664,
3.8190481662750244,
-0.8711776733398438,
10.058218... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.8775990009307861,
-1.3784290552139282,
-2.1112070083618164,
0.6105480194091797,
0.8777070045471191,
2.48142409324646,
1.8517760038375854,
-3.2721850872039795,
1.428905963897705,
-1.9021199941635132,
3.174017906188965,
-1.400184988975525,
-0.4904249906539917,
-0.7305259704589844,
-1.13... | [
-668474.8125
] | [
-6.026094913482666,
16.376113891601562,
18.344892501831055,
-5.84421443939209,
-8.897627830505371,
-41.085838317871094,
10.834177017211914,
28.251848220825195,
2.5606002807617188,
3.376269578933716,
14.96087646484375,
3.658949136734009,
20.31574249267578,
-22.474956512451172,
-40.0751686... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
4.59819221496582,
0.728413999080658,
-2.25964093208313,
0.5025569796562195,
0.4198229908943176,
3.7943880558013916,
-3.1723880767822266,
-2.4916160106658936,
-0.40301600098609924,
1.918215036392212,
1.485232949256897,
0.09032999724149704,
-0.6085799932479858,
1.550968050956726,
1.5630249... | [
-691710.625
] | [
-0.8018154501914978,
-1.6355044841766357,
4.904204845428467,
16.311098098754883,
-30.9730281829834,
5.771833419799805,
17.572185516357422,
-6.110781192779541,
-1.8691290616989136,
10.18535327911377,
18.6446590423584,
-29.29936408996582,
4.102389335632324,
3.0861847400665283,
-19.60480308... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
3.661233901977539,
-2.7431390285491943,
1.5024420022964478,
1.3312809467315674,
-0.6491690278053284,
-2.5625829696655273,
-0.7992179989814758,
2.329056978225708,
4.279804229736328,
2.271498918533325,
0.39955300092697144,
0.5522119998931885,
-0.505416989326477,
0.41094300150871277,
-0.256... | [
-691726.5625
] | [
-3.047985792160034,
-10.024171829223633,
0.7113265991210938,
31.220762252807617,
2.4776201248168945,
-1.0332391262054443,
4.718996047973633,
-2.9238030910491943,
2.9613640308380127,
4.285993576049805,
17.863882064819336,
8.565377235412598,
-15.69015121459961,
-8.871984481811523,
7.658448... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.64826500415802,
1.787003993988037,
-3.4666988849639893,
-0.34739500284194946,
4.717771053314209,
1.2383819818496704,
0.5638999938964844,
-4.120093822479248,
1.8851399421691895,
0.8797159790992737,
-0.5180990099906921,
-0.6912410259246826,
0.4163359999656677,
1.9255390167236328,
0.68789... | [
-691728.75
] | [
12.017444610595703,
17.400108337402344,
-17.859060287475586,
1.9182552099227905,
-2.223938465118408,
3.5676729679107666,
-17.03172492980957,
-16.370067596435547,
-3.534841299057007,
-6.422802925109863,
-7.107962131500244,
-22.4010066986084,
-5.377373695373535,
21.204906463623047,
-8.2059... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.4868659973144531,
3.5746140480041504,
-2.7423439025878906,
-2.5409560203552246,
1.4010440111160278,
3.638667106628418,
3.1125080585479736,
-0.6866210103034973,
1.4694420099258423,
1.0098769664764404,
0.3720560073852539,
-1.1561299562454224,
-0.5457959771156311,
1.7877249717712402,
0.71... | [
-691697.1875
] | [
-2.3174264430999756,
7.11190128326416,
-6.369201183319092,
4.969573020935059,
-6.021033763885498,
22.093576431274414,
19.258708953857422,
-14.088188171386719,
-2.384516477584839,
33.35727310180664,
14.54248332977295,
-19.784564971923828,
-1.2009592056274414,
41.910221099853516,
42.989223... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-2.1394970417022705,
1.4883790016174316,
2.4915449619293213,
4.07326078414917,
-2.1985130310058594,
-1.0717099905014038,
2.3855369091033936,
4.034231185913086,
0.9232400059700012,
-1.4102050065994263,
-0.5483570098876953,
0.8165959715843201,
1.3657989501953125,
-1.0410230159759521,
0.999... | [
-691706.5
] | [
15.565279006958008,
12.189547538757324,
5.970201015472412,
11.34356689453125,
11.265796661376953,
-10.33796215057373,
23.475936889648438,
58.57084274291992,
9.038256645202637,
-52.417964935302734,
-3.4276607036590576,
12.937342643737793,
59.80660629272461,
-28.25486946105957,
17.09157371... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
2.3418080806732178,
-0.20830599963665009,
0.7107620239257812,
-2.6872079372406006,
0.14093999564647675,
-0.9955750107765198,
-1.796826958656311,
0.5351920127868652,
-3.7143800258636475,
3.0568079948425293,
-2.4215199947357178,
4.240327835083008,
1.1256359815597534,
-0.06675700098276138,
... | [
-668429.8125
] | [
-70.46900177001953,
-0.29674696922302246,
-13.056452751159668,
8.173697471618652,
8.005879402160645,
-2.636885404586792,
-65.53549194335938,
-6.863213062286377,
-55.24850082397461,
36.37102508544922,
6.949990272521973,
-0.7291091680526733,
76.44445037841797,
5.071387767791748,
21.6309776... |
[H:24][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:26])[H:28])[N:16]([H:31])[C:5](=[O:1])[H:23])[H:27])[H:25].[H:42][C@@:22]([C:8](=[O:4])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[C:7](=[O:3])[N:15]([H:29])[H:30])[N:18]([H:33])[C:6](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
-1.374714970588684,
-0.19964900612831116,
-5.629623889923096,
3.4529850482940674,
-0.7665910124778748,
1.6563520431518555,
-0.04463300108909607,
1.3971229791641235,
-0.9938859939575195,
-0.6076719760894775,
-0.2750209867954254,
3.5619161128997803,
-2.0439579486846924,
0.806414008140564,
... | [
-668636.375
] | [
-13.745521545410156,
15.250175476074219,
10.575790405273438,
-4.922336101531982,
-11.416156768798828,
1.3894715309143066,
-15.020244598388672,
11.700225830078125,
5.952028274536133,
5.6136908531188965,
3.1521127223968506,
-12.04454517364502,
10.256933212280273,
-37.01371765136719,
17.261... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
0.760932981967926,
2.9800469875335693,
-2.9927380084991455,
-3.6908769607543945,
0.1461859941482544,
1.075888991355896,
2.93435001373291,
-0.3665109872817993,
2.9317739009857178,
2.0466830730438232,
1.2442569732666016,
-0.05044599995017052,
-0.4338679909706116,
1.68094003200531,
1.272212... | [
-691726.0625
] | [
-2.526050090789795,
25.127395629882812,
-6.376084804534912,
-34.782371520996094,
-10.64533519744873,
23.14201545715332,
4.772085189819336,
16.192306518554688,
6.858391761779785,
-0.36458662152290344,
19.246435165405273,
-23.09294891357422,
-18.529203414916992,
14.377405166625977,
-10.533... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.3453869819641113,
-2.5510430335998535,
-2.0801761150360107,
-0.8673989772796631,
-0.009975000284612179,
4.941051006317139,
0.8318250179290771,
4.1299519538879395,
-2.4111061096191406,
0.7414330244064331,
-1.0019960403442383,
1.1856460571289062,
-0.07164700329303741,
1.7047590017318726,
... | [
-691732.625
] | [
-10.739875793457031,
7.146115779876709,
16.853219985961914,
-7.648919105529785,
-3.4039525985717773,
-1.5139542818069458,
5.1798996925354,
21.59280776977539,
-2.836681842803955,
-9.095633506774902,
-21.493003845214844,
-21.321813583374023,
-38.75733184814453,
7.651550769805908,
19.678817... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-0.4916830062866211,
1.3172810077667236,
-3.5898590087890625,
4.782450199127197,
1.010233998298645,
-0.15220700204372406,
-0.9296600222587585,
-1.8271019458770752,
4.37640380859375,
0.5048869848251343,
1.2441109418869019,
-0.768310010433197,
1.6984310150146484,
-0.2695319950580597,
1.358... | [
-691731.125
] | [
5.8644208908081055,
-23.723466873168945,
-8.629234313964844,
5.33760929107666,
-9.54161262512207,
-11.763238906860352,
-3.6232335567474365,
-0.8126099705696106,
5.557847023010254,
-5.726698398590088,
6.2627668380737305,
-17.70147132873535,
31.98933219909668,
-3.9463436603546143,
5.451459... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
-3.8690059185028076,
1.1068209409713745,
2.999936103820801,
4.6265082359313965,
-0.8149380087852478,
1.563438057899475,
2.376120090484619,
1.3514139652252197,
-3.1340980529785156,
-0.9589909911155701,
1.3331719636917114,
0.8608599901199341,
1.1334209442138672,
-0.001319000031799078,
2.20... | [
-691728.4375
] | [
-9.6188325881958,
-1.6964521408081055,
27.467700958251953,
10.901540756225586,
-12.587667465209961,
-0.7130970358848572,
12.696487426757812,
11.553801536560059,
-11.192996978759766,
-29.00925064086914,
3.973910331726074,
11.701141357421875,
13.538272857666016,
-11.879997253417969,
27.339... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.0905040502548218,
0.45364001393318176,
4.438106060028076,
3.8836750984191895,
-2.3107500076293945,
-1.6326119899749756,
-2.305272102355957,
2.744683027267456,
-0.0341080017387867,
0.43519699573516846,
0.9927759766578674,
1.6970000267028809,
0.9083709716796875,
-0.8868860006332397,
-0.4... | [
-691703.875
] | [
-0.49280112981796265,
-9.95845890045166,
-14.030425071716309,
27.897180557250977,
-16.43279266357422,
3.7586281299591064,
-3.136810779571533,
-3.326004981994629,
14.554676055908203,
-36.37161636352539,
-18.751401901245117,
19.437917709350586,
-65.43938446044922,
-38.85185241699219,
-9.64... |
[H:20][C:11]([H:21])([C:8]([H:14])([H:15])[F:1])[O:4][P:7]([O:5][C:12]([H:22])([H:23])[C:9]([H:16])([H:17])[F:2])[O:6][C:13]([H:24])([H:25])[C:10]([H:18])([H:19])[F:3] | [
1.4642599821090698,
1.756850004196167,
-3.4106390476226807,
0.6482530236244202,
4.272706985473633,
1.0918300151824951,
2.5860700607299805,
-0.9763100147247314,
2.035470962524414,
0.5807830095291138,
-0.6759769916534424,
-0.9845029711723328,
-0.5844299793243408,
1.593237042427063,
0.40084... | [
-691713.1875
] | [
-7.464270114898682,
40.592002868652344,
-53.62254333496094,
9.59110164642334,
-14.831393241882324,
-2.41828989982605,
32.16598892211914,
44.87449645996094,
-21.8366756439209,
2.2675459384918213,
-32.5771369934082,
-32.37245178222656,
-35.17033004760742,
23.128402709960938,
-17.2788848876... |
[H:27][c:10]1[c:9]([c:12]([c:11]([c:14]2[c:13]1[C:8](=[N:3][N:15]2[H:29])[H:25])[H:28])[O:4][H:23])[H:26].[H:41][C@@:21]([C:7](=[O:2])[N:16]([H:30])[C:19]([H:35])([H:36])[H:37])([C@@:22]([H:42])([C:20]([H:38])([H:39])[H:40])[O:5][H:24])[N:17]([H:31])[C:6](=[O:1])[C:18]([H:32])([H:33])[H:34] | [
-4.1935529708862305,
-1.0494400262832642,
3.09118390083313,
-2.851639986038208,
1.6277799606323242,
-0.640749990940094,
0.9026389718055725,
-2.866558074951172,
0.17535899579524994,
3.045862913131714,
-1.0314689874649048,
-5.046417236328125,
-0.15537899732589722,
-0.7464050054550171,
1.84... | [
-668605.9375
] | [
-3.538701057434082,
-3.2465503215789795,
-2.662036657333374,
7.117456912994385,
4.277375221252441,
10.342838287353516,
13.590447425842285,
-0.8588261604309082,
-14.025264739990234,
-0.8852154016494751,
-0.5840227603912354,
0.9332221746444702,
-11.968153953552246,
-5.545940399169922,
14.7... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
1.3025120496749878,
-2.2077488899230957,
-0.741445004940033,
-1.4919519424438477,
1.1294050216674805,
2.3863039016723633,
-2.8963799476623535,
0.5224289894104004,
-2.3964550495147705,
3.2232160568237305,
1.9473789930343628,
-1.0453059673309326,
0.6627539992332458,
-1.3766520023345947,
-0... | [
-668416.5
] | [
51.417659759521484,
-59.817955017089844,
-42.10240936279297,
27.11482810974121,
-69.30630493164062,
-47.14943313598633,
-31.849163055419922,
24.13372802734375,
14.653355598449707,
-2.364633798599243,
19.055492401123047,
17.938472747802734,
-35.052581787109375,
39.32138442993164,
14.38317... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
0.1320289969444275,
2.71753191947937,
0.1554969996213913,
-1.1466079950332642,
-2.398996114730835,
0.5709409713745117,
3.123013973236084,
-2.9155640602111816,
1.6537450551986694,
-1.0353469848632812,
1.505437970161438,
-4.656710147857666,
-0.012303999625146389,
1.497763991355896,
0.22685... | [
-668478.6875
] | [
4.225064754486084,
-17.618959426879883,
4.101454734802246,
5.562540531158447,
19.192419052124023,
5.854607105255127,
7.031041145324707,
5.287701606750488,
-6.8666534423828125,
9.367025375366211,
-1.1164848804473877,
-4.101343631744385,
-4.312784671783447,
23.67637825012207,
14.1773529052... |
[H:26][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:6](=[O:1])[H:25])[H:27])[H:29])/[C:9](=[N:4]/[H:23])/[N:16]([H:30])[H:31])[H:28].[H:42][C@@:22]([C:8](=[O:3])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:24])[N:18]([H:33])[C:7](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
-2.611469030380249,
-3.742798089981079,
-2.063055992126465,
3.0934510231018066,
3.3330399990081787,
-1.8667850494384766,
0.8723880052566528,
-0.7995970249176025,
-0.8556439876556396,
-4.360562801361084,
-0.028363000601530075,
3.7999889850616455,
4.973639011383057,
0.04335600137710571,
-0... | [
-668602.75
] | [
13.258355140686035,
28.12007713317871,
6.669467926025391,
4.208179950714111,
-6.656566143035889,
-0.07517986744642258,
2.0474836826324463,
4.572375297546387,
1.1662015914916992,
-11.344342231750488,
-55.1160888671875,
-30.488513946533203,
8.68515396118164,
-6.590575218200684,
1.910664796... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
2.1308910846710205,
0.5470669865608215,
1.284754991531372,
-2.4414939880371094,
-0.00043399998685345054,
-1.3559939861297607,
-1.8606430292129517,
-0.6054869890213013,
-4.161386013031006,
2.923043966293335,
-1.5450949668884277,
4.90052604675293,
1.0683729648590088,
0.358024001121521,
0.6... | [
-668489.9375
] | [
-32.02263259887695,
-12.902052879333496,
-12.229143142700195,
-7.57584285736084,
-3.684739589691162,
19.2907657623291,
8.33531379699707,
4.493141174316406,
-8.669903755187988,
-4.673905372619629,
6.659823417663574,
4.552703857421875,
42.66924285888672,
9.889754295349121,
26.7981967926025... |
[H:23][c:9]1[c:10]([c:12]2[c:14]([c:13]([c:11]1[H:25])[O:5][C:18]([H:30])([H:31])[H:32])[C:8](=[N:3][O:4]2)[N:15]([H:26])[H:27])[H:24].[H:42][C@@:22]([C:7](=[O:2])[N:16]([H:28])[C:20]([H:36])([H:37])[H:38])([C:21]([H:39])([H:40])[H:41])[N:17]([H:29])[C:6](=[O:1])[C:19]([H:33])([H:34])[H:35] | [
0.1992499977350235,
-3.8245790004730225,
-0.7041869759559631,
-0.11500299721956253,
-2.179033041000366,
-4.767834186553955,
2.0977070331573486,
5.244410991668701,
0.3921149969100952,
1.2796950340270996,
4.415375232696533,
-0.44234699010849,
0.9791190028190613,
3.2021820545196533,
3.98951... | [
-668580.75
] | [
7.152183532714844,
1.1239662170410156,
-5.302596569061279,
-3.7372312545776367,
5.793728351593018,
11.349175453186035,
-9.654239654541016,
-10.367481231689453,
-6.24467134475708,
-9.493720054626465,
-12.160030364990234,
13.198942184448242,
-7.551664352416992,
2.1115856170654297,
-2.84899... |
[H:26][c:10]1[c:11]([c:14]([c:13]([c:15]([c:12]1[H:28])/[C:9](=[N:4]/[H:23])/[N:16]([H:30])[H:31])[H:29])[C:6](=[O:1])[H:25])[H:27].[H:42][C@@:22]([C:8](=[O:3])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:24])[N:18]([H:33])[C:7](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
1.4179019927978516,
-6.982792854309082,
-1.6598429679870605,
-0.8901410102844238,
4.869233131408691,
-0.43886899948120117,
-1.1282269954681396,
-0.3642190098762512,
-0.6289669871330261,
0.806755006313324,
-2.1709930896759033,
2.4070169925689697,
1.4292789697647095,
1.7129260301589966,
-0... | [
-668595.25
] | [
-11.999380111694336,
19.799541473388672,
15.905963897705078,
-1.3580888509750366,
-5.9297051429748535,
-3.7290003299713135,
10.084930419921875,
5.767912864685059,
-10.701988220214844,
-1.8875128030776978,
-66.70244598388672,
-15.78152847290039,
-0.9466646313667297,
0.11734884977340698,
-... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-2.9146370887756348,
-1.0262240171432495,
-0.3849540054798126,
1.9786880016326904,
1.1687229871749878,
0.20163099467754364,
3.7403368949890137,
3.26842999458313,
-1.678022027015686,
0.9568960070610046,
-3.1090800762176514,
2.542017936706543,
-1.8402999639511108,
-0.5069069862365723,
-0.3... | [
-668426.25
] | [
-34.69635009765625,
-6.721286773681641,
-12.066853523254395,
-9.92574405670166,
-2.673210620880127,
-1.6810649633407593,
-25.755290985107422,
-21.199342727661133,
24.774593353271484,
-26.75397491455078,
-54.349361419677734,
-18.145715713500977,
46.37453842163086,
-12.576132774353027,
0.6... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.7323939800262451,
0.11408200114965439,
2.7653379440307617,
1.2113059759140015,
0.34660398960113525,
-2.0771589279174805,
1.987360954284668,
-2.9078149795532227,
-4.043295860290527,
-1.7279640436172485,
4.457174777984619,
2.6892011165618896,
-0.4930669963359833,
-0.019463999196887016,
... | [
-668428.875
] | [
7.555037975311279,
-10.594278335571289,
-84.14131164550781,
-60.881187438964844,
-5.1653900146484375,
47.8419189453125,
15.145862579345703,
-72.17444610595703,
9.762262344360352,
13.711448669433594,
1.4301689863204956,
-16.08837890625,
-13.299564361572266,
16.348129272460938,
98.62689208... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.0219579990953207,
2.3111050128936768,
0.4028489887714386,
-0.25347399711608887,
-2.740823984146118,
0.20451299846172333,
4.663224220275879,
-3.2336840629577637,
1.2061940431594849,
-2.0427589416503906,
3.7726080417633057,
-0.98368901014328,
-0.11524099856615067,
1.133618950843811,
0.0... | [
-668408.125
] | [
15.8383207321167,
-3.3413045406341553,
-23.893009185791016,
-2.42900013923645,
-24.619821548461914,
-11.874895095825195,
10.169260025024414,
-6.102835178375244,
14.746652603149414,
32.49502944946289,
-7.352083206176758,
-5.2469401359558105,
16.138202667236328,
76.14350891113281,
46.08446... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
0.9116500020027161,
-2.327502965927124,
0.5210450291633606,
-0.8125200271606445,
2.593981981277466,
-0.047387998551130295,
-2.6399459838867188,
-0.3250240087509155,
3.326430082321167,
2.8640170097351074,
-0.05553700029850006,
-3.3154499530792236,
0.4557949900627136,
-1.221500039100647,
0... | [
-668484.125
] | [
6.282705307006836,
-18.680397033691406,
12.725788116455078,
-8.392826080322266,
24.719194412231445,
-3.7161080837249756,
5.665033340454102,
3.959327220916748,
-24.486448287963867,
2.3699381351470947,
-12.095197677612305,
1.4285918474197388,
-8.996363639831543,
-13.043187141418457,
-21.37... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.527946949005127,
-0.4730429947376251,
-1.784978985786438,
2.237109899520874,
0.5562530159950256,
1.7682039737701416,
-0.8253229856491089,
3.739893913269043,
1.7220629453659058,
-2.4281558990478516,
-2.972675085067749,
-2.6646060943603516,
-0.4610849916934967,
-0.2543889880180359,
-1.1... | [
-668434.875
] | [
38.855960845947266,
3.1322977542877197,
7.136401653289795,
-12.589486122131348,
2.284243583679199,
-3.0232186317443848,
14.327313423156738,
75.82160949707031,
26.585180282592773,
-12.666474342346191,
38.16310501098633,
-8.631436347961426,
-55.4872932434082,
46.78195571899414,
0.208251520... |
[H:35][c:18]1[c:17]([c:19]([c:21]([c:22]([c:20]1[H:37])[C:16]2=[C:14]([C:13](=[C:15]([O:7]2)[C:9](=[O:1])[O:6][H:31])[H:32])[H:33])[O:8][C:25]([H:40])([H:41])[H:42])[H:36])[H:34].[H:53][C@@:30]([C:12](=[O:4])[N:23]([H:38])[C:27]([H:46])([H:47])[H:48])([C:29]([H:51])([H:52])[C:28]([H:49])([H:50])[C:11](=[O:3])[O-:5])[N:... | [
-1.3618769645690918,
-0.29058000445365906,
-2.9776508808135986,
8.04128646850586,
-1.3341000080108643,
2.266685962677002,
1.6240520477294922,
1.103201985359192,
0.8582299947738647,
6.785438060760498,
2.3363490104675293,
2.1663379669189453,
1.7958259582519531,
0.7730119824409485,
-1.31079... | [
-933408.0625
] | [
-2.7600221633911133,
5.075628280639648,
20.271703720092773,
-1.4167288541793823,
3.789121627807617,
-3.9470717906951904,
18.0795841217041,
1.6411644220352173,
7.5058274269104,
-1.9865680932998657,
-10.102860450744629,
-13.122591018676758,
8.410205841064453,
-4.505798816680908,
-23.012201... |
[H:25][C:9]1=[C:12]([O:4][C:14](=[C:11]1[H:27])[C:19]([H:34])([H:35])[H:36])[C:13]2=[C:10]([C:8](=[N:3][N:15]2[H:28])[H:24])[H:26].[H:42][C@@:22]([C:7](=[O:2])[N:16]([H:29])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:23])[N:17]([H:30])[C:6](=[O:1])[C:18]([H:31])([H:32])[H:33] | [
-1.804960012435913,
3.847080945968628,
-1.214473009109497,
-1.0837260484695435,
-0.31710198521614075,
-3.6422901153564453,
3.8575079441070557,
1.1642249822616577,
2.893193006515503,
0.08031599968671799,
-1.729612946510315,
2.356239080429077,
-0.20218400657176971,
-1.567607045173645,
-0.6... | [
-668578.3125
] | [
2.076378583908081,
7.095764636993408,
3.3529374599456787,
13.696992874145508,
2.5495188236236572,
8.877826690673828,
-10.345414161682129,
-5.164353847503662,
14.59924602508545,
2.923578977584839,
1.8426852226257324,
6.220719814300537,
4.554116249084473,
-8.265528678894043,
-1.05072641372... |
[H:25][C:9]1=[C:12]([O:4][C:14](=[C:11]1[H:27])[C:19]([H:34])([H:35])[H:36])[C:13]2=[C:10]([C:8](=[N:3][N:15]2[H:28])[H:24])[H:26].[H:42][C@@:22]([C:7](=[O:2])[N:16]([H:29])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[O:5][H:23])[N:17]([H:30])[C:6](=[O:1])[C:18]([H:31])([H:32])[H:33] | [
0.6386970281600952,
-3.03764009475708,
1.9763150215148926,
-3.3537120819091797,
-1.6091630458831787,
3.562943935394287,
4.014860153198242,
4.775641918182373,
-3.034492015838623,
0.27577200531959534,
1.8360940217971802,
-3.5375380516052246,
-1.4470380544662476,
-1.3987079858779907,
-0.484... | [
-668584.75
] | [
-6.461935043334961,
-9.781431198120117,
-0.12009165436029434,
2.8230509757995605,
1.1138226985931396,
-10.363412857055664,
-10.230500221252441,
-3.684325695037842,
13.596210479736328,
3.33890438079834,
4.986386775970459,
5.53563928604126,
-5.777847766876221,
2.3648462295532227,
-2.647512... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-2.9316349029541016,
-0.5689989924430847,
-0.27699801325798035,
2.2913429737091064,
0.6017410159111023,
0.08737199753522873,
3.0553059577941895,
3.219433069229126,
-0.8004059791564941,
-0.3372420072555542,
-3.629549980163574,
2.221066951751709,
-1.7309609651565552,
-0.21114300191402435,
... | [
-668482.9375
] | [
61.032588958740234,
21.129446029663086,
7.595771789550781,
-0.6674796938896179,
-2.5044291019439697,
-2.121076822280884,
-13.272496223449707,
-24.893484115600586,
7.745772361755371,
-5.843159198760986,
21.653045654296875,
-14.063251495361328,
-52.84827423095703,
1.8789156675338745,
-40.5... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
0.8505480289459229,
-2.146307945251465,
1.4856669902801514,
-1.152277946472168,
2.0352280139923096,
-1.1911050081253052,
-3.8662850856781006,
3.027580976486206,
-1.8256429433822632,
5.537141799926758,
-0.46893298625946045,
-0.31315699219703674,
0.355105996131897,
-1.2380330562591553,
0.8... | [
-668425.0625
] | [
-9.338052749633789,
24.72334861755371,
-19.122241973876953,
-3.863320827484131,
-37.51520538330078,
16.716861724853516,
12.561013221740723,
-4.244441032409668,
16.229455947875977,
-5.315940856933594,
26.149816513061523,
8.696538925170898,
-64.03581237792969,
-51.68525695800781,
56.771457... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.0029170000925660133,
1.26740300655365,
2.5139999389648438,
2.153762102127075,
-0.3957290053367615,
-2.008059024810791,
-1.7434669733047485,
2.6666629314422607,
-2.9513609409332275,
-0.37966200709342957,
-4.309484958648682,
2.5659780502319336,
0.24361099302768707,
0.7405610084533691,
1... | [
-668435.5625
] | [
-1.05161452293396,
-13.738685607910156,
41.100494384765625,
-26.387588500976562,
30.241409301757812,
40.8482780456543,
-35.52922821044922,
-0.1444377452135086,
-16.662561416625977,
8.882850646972656,
-50.78822708129883,
8.115486145019531,
2.834245204925537,
-15.278900146484375,
11.641091... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.3650950193405151,
-1.0378340482711792,
-2.225512981414795,
1.765131950378418,
1.7982920408248901,
1.1502790451049805,
2.4036710262298584,
-2.758073091506958,
2.129117012023926,
-2.2508819103240967,
2.775846004486084,
-1.3947639465332031,
-0.7471299767494202,
-0.6341490149497986,
-1.26... | [
-668419.9375
] | [
-14.125509262084961,
-0.4096572995185852,
8.76538372039795,
-56.50084686279297,
-36.89470672607422,
-50.22376251220703,
-26.569381713867188,
14.489542961120605,
-2.9685428142547607,
-2.5832958221435547,
27.010452270507812,
4.0862836837768555,
45.36652374267578,
-18.54367446899414,
-21.03... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.9887800216674805,
2.4708681106567383,
-0.9166529774665833,
0.48598501086235046,
-2.125610113143921,
1.3362189531326294,
3.203403949737549,
-1.8637540340423584,
1.4958640336990356,
-0.3166689872741699,
-0.6635630130767822,
-3.8528079986572266,
-0.7365679740905762,
1.401304006576538,
-0... | [
-668487.5625
] | [
11.306985855102539,
-40.43771743774414,
11.882918357849121,
-28.1265869140625,
12.444428443908691,
-24.0734920501709,
8.130087852478027,
5.635470867156982,
7.310646057128906,
-12.506146430969238,
-7.803340435028076,
36.6844596862793,
-22.76203155517578,
41.78696060180664,
14.834696769714... |
[H:35][c:18]1[c:17]([c:19]([c:21]([c:22]([c:20]1[H:37])[C:16]2=[C:14]([C:13](=[C:15]([O:7]2)[C:9](=[O:1])[O:6][H:31])[H:32])[H:33])[O:8][C:25]([H:40])([H:41])[H:42])[H:36])[H:34].[H:53][C@@:30]([C:12](=[O:4])[N:23]([H:38])[C:27]([H:46])([H:47])[H:48])([C:29]([H:51])([H:52])[C:28]([H:49])([H:50])[C:11](=[O:5])[O-:3])[N:... | [
-1.3096959590911865,
1.6464309692382812,
-1.4804339408874512,
8.185108184814453,
-0.238414004445076,
0.6319149732589722,
1.4976619482040405,
0.7416830062866211,
0.12066499888896942,
4.281215190887451,
-3.2841989994049072,
1.409180998802185,
2.579988956451416,
0.9004369974136353,
-1.80494... | [
-933398.1875
] | [
-0.7601622939109802,
5.049091815948486,
22.140911102294922,
-1.8704298734664917,
-2.5258498191833496,
6.2666015625,
-4.9951653480529785,
-10.47590446472168,
27.20229721069336,
-2.3411688804626465,
15.271099090576172,
2.480707883834839,
8.351500511169434,
-10.44788932800293,
4.90495920181... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.5629280209541321,
1.2381269931793213,
-2.1918909549713135,
-0.3010999858379364,
-2.3766629695892334,
1.7144500017166138,
-1.0117360353469849,
1.6218119859695435,
3.0438621044158936,
1.4806209802627563,
2.4909729957580566,
-3.5374929904937744,
-0.402182012796402,
0.4714289903640747,
-1... | [
-668483.5625
] | [
12.539081573486328,
-22.123838424682617,
18.446884155273438,
1.894018292427063,
18.496591567993164,
-13.566387176513672,
3.613129138946533,
-0.29730430245399475,
12.842962265014648,
-0.7472178339958191,
-14.068853378295898,
8.668581008911133,
-20.440021514892578,
18.25608253479004,
2.642... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.3981269896030426,
0.8937190175056458,
2.5044329166412354,
0.3435310125350952,
-0.6740249991416931,
-2.472872018814087,
2.316512107849121,
-4.590321063995361,
-3.001033067703247,
0.43396899104118347,
3.468092918395996,
2.5652780532836914,
-0.33440500497817993,
0.46571001410484314,
1.34... | [
-668475.875
] | [
-5.707039833068848,
-14.168307304382324,
-8.120123863220215,
10.49308967590332,
-11.933449745178223,
-40.16325378417969,
4.976443767547607,
14.690489768981934,
-26.347341537475586,
20.08431053161621,
-9.772198677062988,
10.71845817565918,
24.68673324584961,
-18.089296340942383,
23.549032... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-2.2803990840911865,
-0.36129701137542725,
-1.1003940105438232,
2.680198907852173,
0.7237809896469116,
0.47218599915504456,
2.1031229496002197,
-3.5701799392700195,
-0.5124310255050659,
-4.265103816986084,
0.639028012752533,
3.089384078979492,
-1.1240249872207642,
-0.03694799914956093,
-... | [
-668474.5
] | [
11.741044998168945,
13.741033554077148,
-4.157238483428955,
-12.335620880126953,
-10.475626945495605,
-7.148344993591309,
8.9754638671875,
11.649090766906738,
-6.702719211578369,
-2.6505720615386963,
15.931380271911621,
-2.3969545364379883,
-16.49778175354004,
-39.32795715332031,
-2.3150... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.874587059020996,
-1.6095050573349,
-0.18695800006389618,
2.6377079486846924,
0.6052839756011963,
0.7769299745559692,
4.144635200500488,
-2.5206360816955566,
-1.6950440406799316,
-4.137771129608154,
0.8117129802703857,
3.5217339992523193,
-0.9204649925231934,
-0.8657709956169128,
-0.15... | [
-668435.0625
] | [
-21.24055290222168,
-27.670490264892578,
-8.235547065734863,
-5.975007057189941,
-3.108877658843994,
-15.474751472473145,
-22.119482040405273,
-10.170434951782227,
-27.56915283203125,
6.917618751525879,
-6.387293338775635,
-20.129243850708008,
-9.527069091796875,
0.6789702773094177,
-46.... |
[H:23][c:9]1[c:10]([c:12]([c:14]([c:13]([c:11]1[H:25])[H:27])[C:5](=[O:1])[N:15]([H:28])[H:29])[H:26])[H:24].[H:42][C@@:22]([C:8](=[O:4])[N:17]([H:32])[C:20]([H:37])([H:38])[H:39])([C:21]([H:40])([H:41])[C:7](=[O:3])[N:16]([H:30])[H:31])[N:18]([H:33])[C:6](=[O:2])[C:19]([H:34])([H:35])[H:36] | [
-3.654952049255371,
2.4601171016693115,
-2.835597038269043,
3.785290002822876,
-2.0967440605163574,
0.16699999570846558,
-0.4548240005970001,
-1.8064830303192139,
0.5465499758720398,
0.8981109857559204,
1.5304369926452637,
2.6964240074157715,
-3.533637046813965,
1.4633259773254395,
-2.14... | [
-668639.3125
] | [
10.473430633544922,
-1.532314419746399,
-25.130155563354492,
2.1583199501037598,
-2.663637399673462,
-4.374572277069092,
6.644718647003174,
-19.21541976928711,
-20.706588745117188,
7.618278980255127,
6.92318868637085,
-8.203164100646973,
-20.657310485839844,
45.15289306640625,
-0.6633198... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
0.9979000091552734,
0.32450398802757263,
-2.432400941848755,
-0.5860829949378967,
-1.2615079879760742,
2.381865978240967,
-0.16669799387454987,
3.4800350666046143,
3.2858541011810303,
-0.5287529826164246,
-2.7230799198150635,
-3.8682429790496826,
0.6701279878616333,
-0.043432001024484634,
... | [
-668419.75
] | [
1.5321649312973022,
-13.59175968170166,
20.454143524169922,
20.86504364013672,
20.05831527709961,
-5.019577980041504,
-6.367607593536377,
-30.115615844726562,
-73.86128997802734,
-34.89345932006836,
-18.153276443481445,
13.916668891906738,
-9.534868240356445,
27.011213302612305,
-52.6620... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-2.4731249809265137,
0.36243098974227905,
-0.7518420219421387,
2.1647109985351562,
-0.4313800036907196,
1.694883942604065,
4.046199798583984,
3.8739140033721924,
0.9314299821853638,
-4.497787952423096,
-1.0475929975509644,
0.2255769968032837,
-1.3106180429458618,
0.15210500359535217,
-0.... | [
-668487.3125
] | [
22.25241470336914,
-4.686419486999512,
-5.459007740020752,
-14.998456954956055,
18.472312927246094,
-7.67124605178833,
-4.925106048583984,
-10.87414836883545,
-22.738588333129883,
2.4447598457336426,
-20.58550262451172,
1.7793279886245728,
-11.254132270812988,
18.34811019897461,
9.809597... |
[H:27][c:10]1[c:9]([c:11]([c:13]2[c:14]([c:12]1[H:29])[C@@:20]([N:16]([C:8](=[N:3]2)[H:25])[H:31])([H:39])[O:4][H:23])[H:28])[H:26].[H:42][C@@:22]([C:7](=[O:2])[N:15]([H:30])[C:19]([H:36])([H:37])[H:38])([C:21]([H:40])([H:41])[O:5][H:24])[N:17]([H:32])[C:6](=[O:1])[C:18]([H:33])([H:34])[H:35] | [
1.1408690214157104,
3.8860270977020264,
3.0960230827331543,
-2.359165906906128,
2.586941957473755,
-0.6427670121192932,
-0.14413699507713318,
-5.1897501945495605,
-1.1428439617156982,
-0.1154009997844696,
-1.1630820035934448,
-1.0199569463729858,
-2.1617770195007324,
0.06204599887132645,
... | [
-668603.0625
] | [
5.0087409019470215,
0.2211817055940628,
3.06683087348938,
3.1422204971313477,
-4.1825175285339355,
-1.1338975429534912,
-54.996986389160156,
-3.0007877349853516,
2.4491379261016846,
20.94325065612793,
20.2158203125,
13.774022102355957,
-4.046326160430908,
-7.562372207641602,
-1.445438742... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-2.047964096069336,
-1.9264479875564575,
0.6097469925880432,
1.141113042831421,
2.202665090560913,
-0.41843798756599426,
4.098576068878174,
-0.21210500597953796,
3.0641849040985107,
-1.2529929876327515,
-0.8210710287094116,
-3.8498330116271973,
-1.3484100103378296,
-0.9150040149688721,
0... | [
-668481
] | [
20.48868751525879,
28.236047744750977,
-4.549160480499268,
-17.178346633911133,
-24.670087814331055,
15.627482414245605,
7.425914764404297,
4.555893421173096,
6.57805061340332,
3.3624939918518066,
-1.0936638116836548,
-10.92745304107666,
-13.247106552124023,
-26.251087188720703,
19.16734... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.6665239930152893,
1.8872419595718384,
-1.4451839923858643,
0.40998899936676025,
-2.913533926010132,
0.6108049750328064,
-2.1790449619293213,
0.5426340103149414,
3.327467918395996,
0.3315730094909668,
2.296600103378296,
-3.960153102874756,
-0.3137960135936737,
0.9556540250778198,
-0.76... | [
-668418
] | [
-9.154099464416504,
26.525646209716797,
-4.242061138153076,
-2.5391013622283936,
55.62462615966797,
-10.413915634155273,
24.677196502685547,
-37.327205657958984,
-19.024484634399414,
2.777179718017578,
0.3731778860092163,
-15.293412208557129,
-25.560775756835938,
-31.10173988342285,
0.93... |
[H:23][c:9]1[c:10]([c:12]2[c:14]([c:13]([c:11]1[H:25])[O:5][C:18]([H:30])([H:31])[H:32])[C:8](=[N:3][O:4]2)[N:15]([H:26])[H:27])[H:24].[H:42][C@@:22]([C:7](=[O:2])[N:16]([H:28])[C:20]([H:36])([H:37])[H:38])([C:21]([H:39])([H:40])[H:41])[N:17]([H:29])[C:6](=[O:1])[C:19]([H:33])([H:34])[H:35] | [
0.5607029795646667,
4.137622833251953,
-0.5124070048332214,
4.588405132293701,
0.811024010181427,
1.4575920104980469,
-2.452104091644287,
-5.124898910522461,
0.9113489985466003,
-1.8411719799041748,
-4.069618225097656,
1.6653989553451538,
-3.9980859756469727,
-2.481801986694336,
-2.07680... | [
-668583.0625
] | [
-6.356054306030273,
4.250854015350342,
-6.9063215255737305,
-10.186895370483398,
6.157264232635498,
-1.5602678060531616,
4.850882053375244,
12.80066967010498,
6.059501647949219,
-5.669712543487549,
16.777196884155273,
-10.729884147644043,
1.0338889360427856,
5.005462169647217,
5.44538974... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-0.13349699974060059,
2.519562005996704,
0.8929679989814758,
-0.5147950053215027,
-2.6324710845947266,
-0.0768439993262291,
4.418182849884033,
-4.129329204559326,
0.8561270236968994,
-1.2660820484161377,
3.8635339736938477,
-1.2500779628753662,
-0.18705399334430695,
1.3313939571380615,
0... | [
-668475.25
] | [
6.819852352142334,
-14.234247207641602,
0.3031243085861206,
3.5185635089874268,
-43.487060546875,
-15.351729393005371,
-5.211012363433838,
13.320479393005371,
-13.529419898986816,
-6.709348201751709,
-2.1686887741088867,
-0.5559366345405579,
18.161195755004883,
30.126968383789062,
-9.570... |
[H:35][C:19]1([C:20]([N:13]1[C:9]2=[C:7]([C:6](=[O:2])[C:10](=[C:8]([C:5]2=[O:1])[N:12]([H:26])[C:18]([H:33])([H:34])[C:16]([H:29])([H:30])[O:4][H:24])[N:14]3[C:21]([C:22]3([H:41])[H:42])([H:39])[H:40])[N:11]([H:25])[C:17]([H:31])([H:32])[C:15]([H:27])([H:28])[O:3][H:23])([H:37])[H:38])[H:36] | [
-1.6663180589675903,
1.7137130498886108,
-1.5690569877624512,
2.307168960571289,
-0.23547999560832977,
1.4230389595031738,
-2.043823003768921,
-1.0843130350112915,
2.8389360904693604,
0.7479050159454346,
-2.326303005218506,
-2.547856092453003,
-0.758014976978302,
1.2763350009918213,
-0.8... | [
-668482.375
] | [
26.801795959472656,
-16.71952247619629,
16.37488555908203,
-23.54391098022461,
9.648548126220703,
-2.6023364067077637,
-16.621904373168945,
-9.11572551727295,
-0.6684556007385254,
-16.026920318603516,
18.517932891845703,
-3.785618543624878,
-35.37802505493164,
26.10079574584961,
-8.37606... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.