smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-1.9608110189437866,
-0.8306769728660583,
2.1243960857391357,
-1.208008050918579,
-0.9956169724464417,
0.9653699994087219,
0.9223859906196594,
-0.6040070056915283,
-0.1995449960231781,
-0.1310649961233139,
-0.0746849998831749,
0.583853006362915,
-1.5969510078430176,
-2.0764811038970947,
... | [
-221178.8125
] | [
24.643922805786133,
-17.10223960876465,
-43.555912017822266,
-53.14997100830078,
15.162945747375488,
59.8153190612793,
-67.35142517089844,
52.10549545288086,
57.01081466674805,
70.64289855957031,
-29.05930519104004,
-37.269195556640625,
19.604999542236328,
-11.929943084716797,
-13.989059... |
[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] | [
3.131463050842285,
-0.7751870155334473,
5.970417022705078,
0.6921539902687073,
-1.1226459741592407,
6.343149185180664,
1.3370859622955322,
-1.425976037979126,
-6.771824836730957,
-0.7168670296669006,
-2.0891408920288086,
-7.163943767547607,
0.332753986120224,
-0.7102800011634827,
-8.5738... | [
-1160259.125
] | [
-43.175968170166016,
35.30615997314453,
5.520880222320557,
28.185745239257812,
52.998897552490234,
-4.255616664886475,
-16.127832412719727,
13.877893447875977,
-0.26650261878967285,
27.43735694885254,
45.587764739990234,
-2.7300565242767334,
-8.359270095825195,
-7.777762413024902,
33.456... |
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.12833799421787262,
-2.22434401512146,
0.08537500351667404,
-0.7996399998664856,
-1.2445590496063232,
-0.2925280034542084,
0.01906600035727024,
0.46970099210739136,
1.2295739650726318,
-0.41357898712158203,
0.07468000054359436,
-0.0648370012640953,
-2.19159197807312,
-1.7300280332565308,
... | [
-221152.8125
] | [
-39.103885650634766,
31.680721282958984,
-19.80156707763672,
34.499759674072266,
-141.32518005371094,
32.457313537597656,
-12.250947952270508,
-16.535459518432617,
-80.43467712402344,
63.110660552978516,
93.43683624267578,
82.66693115234375,
-18.58047866821289,
41.022525787353516,
-19.56... |
[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] | [
3.34437894821167,
0.8919249773025513,
5.3818678855896,
5.489901065826416,
0.8222870230674744,
4.208855152130127,
-4.6929779052734375,
-0.23246200382709503,
-4.589797019958496,
-3.858834981918335,
-1.0674870014190674,
-6.434937953948975,
-3.593843936920166,
-2.1892731189727783,
-4.5873980... | [
-1160261
] | [
4.750753402709961,
30.111377716064453,
-38.962379455566406,
-28.61697769165039,
23.845672607421875,
-17.333026885986328,
35.28786849975586,
-21.059364318847656,
-8.716862678527832,
10.644733428955078,
7.913592338562012,
25.76814079284668,
-1.8632996082305908,
38.405853271484375,
-4.26188... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-2.19064998626709,
-1.1541149616241455,
-1.5397980213165283,
-1.1952019929885864,
-0.2331400066614151,
-1.2721400260925293,
0.46171098947525024,
0.8931170105934143,
0.15137700736522675,
-0.4841479957103729,
-0.11826799809932709,
0.010859999805688858,
-0.862529993057251,
0.763375997543335,
... | [
-221182.71875
] | [
44.61353302001953,
31.11345100402832,
21.21238136291504,
-47.93239974975586,
-31.036012649536133,
-21.61312484741211,
-16.124048233032227,
-42.61262893676758,
-4.56019926071167,
32.92353439331055,
35.138572692871094,
22.98008155822754,
-0.761544942855835,
-10.04503059387207,
-20.13774490... |
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.5895699858665466,
-1.415050983428955,
2.2976479530334473,
1.164566993713379,
-0.4193730056285858,
1.452947974205017,
-0.1475609987974167,
0.9347360134124756,
-0.16520799696445465,
0.6496909856796265,
-0.16165199875831604,
0.060159001499414444,
2.1037850379943848,
0.5395770072937012,
2.... | [
-221154.515625
] | [
39.93352127075195,
66.02802276611328,
-72.10780334472656,
-60.054866790771484,
-52.53304672241211,
67.64266204833984,
50.27727127075195,
-9.602636337280273,
-12.32628345489502,
-54.871334075927734,
25.534751892089844,
51.01521301269531,
20.86543846130371,
24.561861038208008,
-29.42509078... |
[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] | [
-0.988120973110199,
4.511598110198975,
1.9131580591201782,
-2.1637771129608154,
5.280919075012207,
-0.10198099911212921,
6.368362903594971,
-2.3092899322509766,
0.8840609788894653,
5.571195125579834,
-0.3169400095939636,
0.3943920135498047,
7.346715927124023,
-0.5455849766731262,
1.70160... | [
-1160244.375
] | [
21.73980712890625,
-15.817732810974121,
-28.740020751953125,
44.07670974731445,
-40.74142837524414,
6.881845951080322,
-14.603745460510254,
23.448043823242188,
11.658528327941895,
11.696577072143555,
-16.970035552978516,
30.048290252685547,
-26.88326072692871,
-4.872250556945801,
-8.1255... |
[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] | [
5.274187088012695,
4.123369216918945,
0.49105000495910645,
2.7538399696350098,
4.432051181793213,
0.5179039835929871,
-5.865818023681641,
-4.27548885345459,
-1.5279619693756104,
-3.7144510746002197,
-3.9498469829559326,
-0.8893700242042542,
-5.225625991821289,
-3.719810962677002,
0.62815... | [
-1160206
] | [
-49.337379455566406,
1.4749455451965332,
19.032451629638672,
24.077951431274414,
-17.279207229614258,
27.453163146972656,
36.32551574707031,
11.692423820495605,
46.198524475097656,
-52.800567626953125,
23.596912384033203,
-9.314817428588867,
-10.735954284667969,
-11.210066795349121,
-25.... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-0.6946709752082825,
1.235996961593628,
2.3965179920196533,
-1.0468239784240723,
0.2715440094470978,
1.4513800144195557,
1.2873350381851196,
0.17697300016880035,
0.4556710124015808,
-0.044665999710559845,
-0.07337000221014023,
0.3352159857749939,
-2.3654839992523193,
-0.5578410029411316,
... | [
-221157.0625
] | [
-31.140893936157227,
-68.05796813964844,
-49.46303176879883,
7.9953413009643555,
17.90097999572754,
47.87799072265625,
-36.14119338989258,
-15.29358959197998,
6.074636459350586,
24.685022354125977,
-2.153867244720459,
8.603504180908203,
37.887969970703125,
31.0117244720459,
35.1324768066... |
[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] | [
2.505321979522705,
2.1950581073760986,
-4.626160144805908,
1.695662021636963,
0.007284000050276518,
-5.096199989318848,
-1.0677180290222168,
-0.7450600266456604,
8.12424087524414,
0.8922160267829895,
-0.9460269808769226,
6.980588912963867,
0.6632480025291443,
-0.05493900179862976,
9.0374... | [
-1160188.75
] | [
56.15802764892578,
56.326045989990234,
-43.570926666259766,
87.25164031982422,
12.671530723571777,
63.83684158325195,
14.758716583251953,
9.024203300476074,
-38.157711029052734,
-33.52076721191406,
22.548030853271484,
32.97932815551758,
15.104084968566895,
16.471956253051758,
-37.7846984... |
[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] | [
-2.843545913696289,
2.7785990238189697,
-1.9612979888916016,
-0.874193012714386,
1.5021460056304932,
-1.6007299423217773,
7.359251022338867,
0.08822599798440933,
1.5213249921798706,
6.556686878204346,
0.5426710247993469,
-0.5373669862747192,
5.902544021606445,
-1.1731610298156738,
0.5884... | [
-1160259.75
] | [
8.082114219665527,
22.487422943115234,
32.980384826660156,
-1.3538246154785156,
38.230403900146484,
40.89958953857422,
-14.383405685424805,
18.275062561035156,
-17.762941360473633,
-4.094915390014648,
5.482463359832764,
43.55359649658203,
-9.145611763000488,
21.53658676147461,
6.76838922... |
[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] | [
4.531745910644531,
-2.1946909427642822,
-1.6759610176086426,
2.8723790645599365,
-4.0296549797058105,
-1.966143012046814,
1.5347980260849,
5.104611873626709,
3.0640950202941895,
1.194762945175171,
7.2274250984191895,
3.816534996032715,
-0.03427800163626671,
5.566229820251465,
4.409573078... | [
-1160216.625
] | [
-28.348299026489258,
-5.930051326751709,
25.4500732421875,
31.014249801635742,
11.668107986450195,
31.939746856689453,
-9.260674476623535,
24.632034301757812,
-6.934294700622559,
2.497455358505249,
-39.13215255737305,
-15.877869606018066,
-21.098875045776367,
-1.1851712465286255,
-3.7461... |
[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] | [
-2.7615509033203125,
-0.4960950016975403,
3.7535810470581055,
-1.2316110134124756,
0.8786739706993103,
5.00752592086792,
2.1292569637298584,
-4.336438179016113,
-0.6555619835853577,
0.981203019618988,
-2.5613040924072266,
-0.039066001772880554,
0.6689079999923706,
-3.65523099899292,
-2.0... | [
-1160192.125
] | [
64.04796600341797,
-5.838835716247559,
-9.679424285888672,
21.06960105895996,
39.6661262512207,
13.046270370483398,
-4.274611949920654,
34.5235595703125,
1.3516355752944946,
-9.706949234008789,
-11.36322021484375,
-19.203149795532227,
23.7255916595459,
45.548133850097656,
44.724319458007... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221171.703125
] | [
-3.001311779022217,
2.155299663543701,
5.361551284790039,
-3.3779571056365967,
-4.634829998016357,
3.330442428588867,
-3.1052560806274414,
5.773019313812256,
-0.6275210976600647,
2.905999183654785,
-5.588336944580078,
0.531696081161499,
3.2092444896698,
4.532568454742432,
-3.400884866714... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-2.794508934020996,
0.49358201026916504,
-1.2576669454574585,
-1.3351960182189941,
0.41632699966430664,
-1.2400239706039429,
0.6125040054321289,
0.9825739860534668,
0.21959400177001953,
-0.6093469858169556,
0.2612690031528473,
0.010367999784648418,
-0.6735979914665222,
0.4105890095233917,
... | [
-221151.609375
] | [
138.9042205810547,
3.3034815788269043,
1.817079782485962,
-127.29535675048828,
6.063203811645508,
-13.603814125061035,
-84.81585693359375,
-58.689659118652344,
-32.23080825805664,
69.02613830566406,
26.510818481445312,
40.72239685058594,
26.12235450744629,
-2.428699016571045,
-20.3997440... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.33555999398231506,
2.804763078689575,
0.643996000289917,
0.7273839712142944,
1.6584349870681763,
-0.13455699384212494,
0.5319700241088867,
-0.7896299958229065,
0.44318899512290955,
-0.12356100231409073,
0.4078199863433838,
0.015008999966084957,
1.89792001247406,
1.6837489604949951,
-1.... | [
-221146
] | [
89.94309997558594,
-42.19361877441406,
-93.60865783691406,
-48.25889587402344,
68.60385131835938,
42.79876708984375,
-50.223506927490234,
60.15103530883789,
-34.31592559814453,
64.18540954589844,
-56.114078521728516,
29.815183639526367,
1.2496953010559082,
52.83387756347656,
7.7994379997... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.19742800295352936,
2.5463390350341797,
-1.3989720344543457,
0.5769339799880981,
1.2360270023345947,
-1.183398962020874,
0.5049200057983398,
-0.869301974773407,
0.1899379938840866,
0.04692799970507622,
0.4167400002479553,
-0.06221799924969673,
1.6913809776306152,
0.6796910166740417,
-2.... | [
-221183.703125
] | [
-4.372766017913818,
-50.47587966918945,
27.88686180114746,
7.4665117263793945,
50.5437126159668,
-12.90075969696045,
-16.87576675415039,
47.69768524169922,
-8.587636947631836,
30.670677185058594,
-58.131813049316406,
5.029346942901611,
-5.48515510559082,
0.9702138900756836,
-4.7868132591... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221171.5
] | [
-3.0029327869415283,
2.149611234664917,
5.371078968048096,
-3.3421168327331543,
-4.594724655151367,
3.3540711402893066,
-3.043442964553833,
5.783658504486084,
-0.5790055990219116,
2.9048891067504883,
-5.6608428955078125,
0.5091381669044495,
3.220024585723877,
4.5320892333984375,
-3.40847... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221172.296875
] | [
-2.9977710247039795,
2.16194748878479,
5.32343864440918,
-3.488631010055542,
-4.757561206817627,
3.264976739883423,
-3.2639734745025635,
5.7662434577941895,
-0.7470423579216003,
2.909282684326172,
-5.388225078582764,
0.5931061506271362,
3.164353847503662,
4.5272111892700195,
-3.387519598... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
2.572256088256836,
-0.4242649972438812,
-1.3813879489898682,
1.2106070518493652,
-0.6880670189857483,
-1.2226639986038208,
-1.0081779956817627,
-0.17452000081539154,
-0.11175499856472015,
0.3347049951553345,
0.16462799906730652,
-0.32622599601745605,
0.6786829829216003,
-1.9593770503997803... | [
-221179.53125
] | [
-65.0431900024414,
11.775566101074219,
24.48287010192871,
68.06868743896484,
9.27305793762207,
11.308039665222168,
54.26584243774414,
-5.123719215393066,
-21.64188003540039,
-65.7560806274414,
-12.96356201171875,
-2.1438210010528564,
0.5790186524391174,
6.021450996398926,
8.8487491607666... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.5972809791564941,
2.005181074142456,
-0.8406569957733154,
0.7268400192260742,
0.9460909962654114,
-1.0865329504013062,
-0.6239100098609924,
0.9946439862251282,
0.95865398645401,
0.16883499920368195,
0.32590800523757935,
0.032618001103401184,
0.6654499769210815,
0.2442599982023239,
-2.4... | [
-221152.703125
] | [
-17.943843841552734,
-24.822410583496094,
10.62282657623291,
76.96660614013672,
60.767757415771484,
-48.42708969116211,
35.22575378417969,
-19.302030563354492,
-58.59751510620117,
-67.61207580566406,
-58.67658615112305,
94.76496887207031,
-26.898542404174805,
61.86839294433594,
-40.23807... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221172.96875
] | [
-2.9916248321533203,
2.1630513668060303,
5.273344993591309,
-3.611945629119873,
-4.914101600646973,
3.201533079147339,
-3.4098758697509766,
5.780768394470215,
-0.8524108529090881,
2.921499013900757,
-5.138644218444824,
0.668590784072876,
3.1074440479278564,
4.507448196411133,
-3.37518334... |
[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] | [
5.835988998413086,
1.9658960103988647,
0.5731070041656494,
5.534265995025635,
4.160955905914307,
-0.5008730292320251,
-5.386408805847168,
-0.9287580251693726,
3.865973949432373,
-6.321712017059326,
0.8180369734764099,
2.8223628997802734,
-7.495386123657227,
-0.8969259858131409,
3.5254878... | [
-1160254.125
] | [
-38.13779067993164,
8.036554336547852,
-49.37283706665039,
-10.750200271606445,
-33.97882080078125,
-21.149200439453125,
-12.36108112335205,
9.928131103515625,
-33.380062103271484,
4.870021343231201,
-50.15035629272461,
0.28154829144477844,
2.887148141860962,
2.8118770122528076,
-18.1032... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.0811450481414795,
1.961907982826233,
-1.203147053718567,
-0.16606099903583527,
1.496093988418579,
-0.813211977481842,
0.6071230173110962,
0.022200999781489372,
0.9730730056762695,
-0.3030099868774414,
0.2245659977197647,
-0.055427998304367065,
-1.4048869609832764,
2.2418460845947266,
-... | [
-221180.109375
] | [
-52.16321563720703,
-19.812734603881836,
11.309412002563477,
56.87404251098633,
17.18278694152832,
-26.890647888183594,
-40.00514602661133,
4.8203840255737305,
-33.292850494384766,
41.560787200927734,
16.444684982299805,
48.331607818603516,
6.371222972869873,
-6.605400085449219,
16.76848... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.34112799167633057,
-2.705009937286377,
-0.531777024269104,
-0.564005970954895,
-1.7120219469070435,
-0.3718770146369934,
1.0829650163650513,
-0.010087000206112862,
0.4997130036354065,
-0.15795199573040009,
-0.2789340019226074,
-0.05757100135087967,
-2.041482925415039,
-2.146385908126831,... | [
-221178.921875
] | [
-31.893798828125,
16.364112854003906,
-1.1553336381912231,
11.019437789916992,
-26.860383987426758,
-1.9980409145355225,
-50.63236618041992,
16.62639617919922,
-35.16897201538086,
29.949621200561523,
-12.335220336914062,
30.10273551940918,
19.594247817993164,
-5.821442127227783,
-11.5506... |
[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] | [
-2.108427047729492,
-0.4311639964580536,
-4.157804012298584,
-2.8539810180664062,
-1.6842310428619385,
-2.149601936340332,
-0.6917650103569031,
3.175091028213501,
4.912987232208252,
-0.971265971660614,
4.951891899108887,
6.331459999084473,
-0.1264529973268509,
5.2137250900268555,
4.40024... | [
-1160235.625
] | [
7.2900567054748535,
-32.57377243041992,
-0.34368178248405457,
18.646635055541992,
-21.99446678161621,
-34.83232116699219,
2.5408754348754883,
27.626262664794922,
23.977096557617188,
23.042436599731445,
-41.29498291015625,
-13.917259216308594,
4.8334174156188965,
-8.124500274658203,
-1.47... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221173.453125
] | [
-2.967536211013794,
2.16241455078125,
5.236808776855469,
-3.777130603790283,
-5.0839762687683105,
3.139092445373535,
-3.546091079711914,
5.817956924438477,
-0.9474627375602722,
2.950208902359009,
-4.915260314941406,
0.7435572147369385,
3.0734760761260986,
4.485875606536865,
-3.3487715721... |
[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] | [
0.697206974029541,
2.7182750701904297,
5.691681861877441,
2.4822490215301514,
3.808156967163086,
4.3783650398254395,
-5.016729831695557,
-3.179387092590332,
-2.9734079837799072,
-3.0100600719451904,
-3.9795119762420654,
-3.318809986114502,
-3.5966999530792236,
-3.1235570907592773,
-1.390... | [
-1160254.125
] | [
-8.178335189819336,
20.970481872558594,
-46.8532829284668,
-55.183963775634766,
7.7770185470581055,
-9.601607322692871,
20.248443603515625,
11.320123672485352,
-12.3897123336792,
-5.507447242736816,
24.954383850097656,
5.633823871612549,
13.616935729980469,
12.400322914123535,
-22.888889... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221158.140625
] | [
-2.0717241764068604,
2.1826956272125244,
5.260754108428955,
-6.510213375091553,
-6.758118629455566,
5.267850875854492,
-5.263520240783691,
7.898828506469727,
-1.5293794870376587,
8.520915985107422,
-1.7608399391174316,
5.757212162017822,
3.2803688049316406,
4.059723377227783,
-2.70401692... |
[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] | [
-1.8915189504623413,
-1.8418430089950562,
5.704532146453857,
-2.7192540168762207,
-3.7479960918426514,
4.314054012298584,
4.087247848510742,
5.8657379150390625,
-4.874597072601318,
5.830211162567139,
4.9892578125,
-3.886681079864502,
5.704607963562012,
4.987947940826416,
-6.0726838111877... | [
-1160260.75
] | [
-30.63216781616211,
-7.422037124633789,
-70.61912536621094,
3.951077461242676,
45.98395919799805,
-8.818021774291992,
10.728795051574707,
-34.25796127319336,
-4.921402931213379,
-28.189149856567383,
-15.167220115661621,
-26.03040313720703,
-20.69157600402832,
-7.158968925476074,
19.76375... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-0.6549779772758484,
-0.033135998994112015,
2.87642502784729,
-1.03792405128479,
-0.2854830026626587,
1.495445966720581,
-0.28237301111221313,
-0.8990380167961121,
-0.8508689999580383,
-0.08985500037670135,
-0.12349200248718262,
0.35589098930358887,
-2.491894006729126,
-0.6589869856834412,... | [
-221141.65625
] | [
7.602840423583984,
-16.002933502197266,
-145.4561309814453,
-6.5195112228393555,
-0.20162159204483032,
99.14102935791016,
-4.177089214324951,
50.79978942871094,
36.91374588012695,
-12.040559768676758,
-54.09827423095703,
-62.533084869384766,
1.3587884902954102,
-28.27156639099121,
5.8845... |
[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] | [
4.770346164703369,
-1.5924170017242432,
3.686800003051758,
3.640458106994629,
-3.505510091781616,
4.615461826324463,
-4.618508815765381,
2.8215839862823486,
-3.3907339572906494,
-5.360462188720703,
3.234539031982422,
-1.299083948135376,
-5.950977802276611,
4.510423183441162,
-3.035659074... | [
-1160257.875
] | [
-12.419513702392578,
-23.800466537475586,
-41.93548583984375,
-10.53835678100586,
-0.9603632688522339,
-42.61356735229492,
-2.10424542427063,
34.725677490234375,
45.84636306762695,
14.473000526428223,
17.17880630493164,
-35.769901275634766,
17.955514907836914,
-16.261180877685547,
25.381... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221142.578125
] | [
-1.6142557859420776,
2.1835246086120605,
5.301424026489258,
-7.026037216186523,
-6.843592643737793,
8.252449035644531,
-5.601130962371826,
9.603524208068848,
-1.0421931743621826,
13.751328468322754,
0.8106331825256348,
10.699512481689453,
3.2433462142944336,
3.782700300216675,
-2.5620007... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221172.21875
] | [
-2.6998345851898193,
2.168867826461792,
5.195493221282959,
-4.953296661376953,
-5.911053657531738,
3.085265636444092,
-4.235942363739014,
6.237819671630859,
-1.3588786125183105,
3.8177924156188965,
-3.9519360065460205,
1.5662134885787964,
3.122076988220215,
4.363529682159424,
-3.10209941... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.313048005104065,
1.045598030090332,
-2.524099111557007,
0.9001340270042419,
1.1108590364456177,
-1.2168660163879395,
-1.0246009826660156,
0.30730199813842773,
0.10104399919509888,
0.18472999334335327,
0.01795700006186962,
-0.5520150065422058,
1.2559150457382202,
2.3900630474090576,
-0.... | [
-221179.4375
] | [
-17.25392723083496,
-4.012923717498779,
32.64825439453125,
39.90803909301758,
27.751861572265625,
-59.19927978515625,
50.30194854736328,
-12.203575134277344,
-30.660808563232422,
-72.18275451660156,
17.674274444580078,
28.05253028869629,
-5.386386871337891,
-26.591188430786133,
14.089000... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221173.65625
] | [
-2.8687808513641357,
2.163334846496582,
5.197365760803223,
-4.275771617889404,
-5.466930389404297,
3.022566556930542,
-3.8449666500091553,
5.955722332000732,
-1.1437031030654907,
3.1622729301452637,
-4.448739051818848,
0.986971914768219,
3.067692995071411,
4.433175563812256,
-3.251451253... |
[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] | [
-1.7895679473876953,
3.957331895828247,
1.2051830291748047,
-3.905040979385376,
3.45420503616333,
0.5040429830551147,
5.2854838371276855,
-5.387022018432617,
5.11687707901001,
5.530893802642822,
-5.2801899909973145,
2.8939850330352783,
5.246067047119141,
-3.5187690258026123,
4.1088800430... | [
-1160210.25
] | [
44.970924377441406,
6.280637264251709,
-11.016538619995117,
-54.47034454345703,
-23.87623405456543,
-41.79383087158203,
-16.125696182250977,
-10.592320442199707,
-18.40157699584961,
-33.12044906616211,
1.6751049757003784,
37.52212142944336,
-42.126853942871094,
-25.491910934448242,
-6.16... |
[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] | [
-1.1022770404815674,
1.6741689443588257,
5.041102886199951,
-3.2794559001922607,
2.800014019012451,
4.96065092086792,
6.247547149658203,
0.9897140264511108,
-6.601946830749512,
4.2570061683654785,
0.8768029808998108,
-6.4290618896484375,
5.483413219451904,
2.23641300201416,
-4.9160699844... | [
-1160206.75
] | [
-82.26875305175781,
-23.570560455322266,
-13.048551559448242,
-32.43504333496094,
29.995990753173828,
-8.01613712310791,
54.16520309448242,
17.515945434570312,
-4.905323028564453,
-31.15794563293457,
18.81568717956543,
46.81727600097656,
-22.593992233276367,
-61.882293701171875,
-43.7655... |
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.16147500276565552,
1.378154993057251,
2.395174026489258,
-0.5393189787864685,
0.962037980556488,
1.3381990194320679,
-0.13289499282836914,
-0.9871199727058411,
-0.018626999109983444,
0.0833979994058609,
0.3551880121231079,
0.15682199597358704,
-2.087574005126953,
1.2614519596099854,
1.... | [
-221167.4375
] | [
-23.589515686035156,
-7.794479846954346,
-9.655046463012695,
-43.02344512939453,
22.648908615112305,
35.10707092285156,
45.442134857177734,
58.729095458984375,
-50.2601203918457,
-35.860816955566406,
-59.61164093017578,
-7.5149712562561035,
22.379148483276367,
-1.9277383089065552,
-12.33... |
[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] | [
3.1716880798339844,
5.7202558517456055,
0.9855139851570129,
0.9591270089149475,
6.639681816101074,
1.0992929935455322,
0.0034310000482946634,
-5.407509803771973,
-4.3227858543396,
-0.9686480164527893,
-7.327136039733887,
-3.627131938934326,
-1.6771759986877441,
-5.363920211791992,
-3.049... | [
-1160215.875
] | [
25.434280395507812,
-0.06939780712127686,
23.972375869750977,
3.207590103149414,
-32.72175979614258,
42.68669509887695,
8.17863941192627,
-29.99610137939453,
10.331260681152344,
10.475558280944824,
11.485663414001465,
-19.54934310913086,
-48.32360076904297,
13.214101791381836,
-11.032876... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221166.6875
] | [
-2.3933022022247314,
2.1774508953094482,
5.22412633895874,
-5.865169048309326,
-6.443923473358154,
3.8240320682525635,
-4.817293643951416,
6.9408087730407715,
-1.5591744184494019,
5.709914684295654,
-3.046292304992676,
3.2257237434387207,
3.222832679748535,
4.226433277130127,
-2.87752389... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.07366500049829483,
1.721058964729309,
-2.1511459350585938,
-0.4734970033168793,
1.5286070108413696,
-0.8901669979095459,
0.1607239991426468,
-0.8843790292739868,
-0.6783990263938904,
-0.3688400089740753,
0.2579300105571747,
-0.1117440015077591,
-1.2456480264663696,
2.7072229385375977,
... | [
-221178.59375
] | [
-12.589767456054688,
-6.908703804016113,
45.82420349121094,
22.168590545654297,
12.262965202331543,
-55.628971099853516,
-20.103548049926758,
41.88569259643555,
28.149063110351562,
28.51280975341797,
-55.16750717163086,
-19.994165420532227,
-7.741011142730713,
-12.006550788879395,
-14.39... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-1.1191519498825073,
2.718395948410034,
-0.2669079899787903,
-1.087077021598816,
1.421314001083374,
0.20829500257968903,
0.36173900961875916,
-0.49635300040245056,
0.9030669927597046,
0.13746599853038788,
0.5573310256004333,
0.03730800002813339,
-2.336276054382324,
0.8554250001907349,
0.... | [
-221181.1875
] | [
-6.796156406402588,
-38.345970153808594,
15.285491943359375,
5.1065354347229,
51.14645004272461,
-14.086307525634766,
-18.00523567199707,
39.92202377319336,
-45.019203186035156,
1.7791987657546997,
-30.18617057800293,
33.9613151550293,
-9.490564346313477,
-4.745755195617676,
-7.072868824... |
[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] | [
-2.409085988998413,
4.141325950622559,
-3.691164016723633,
-3.3636019229888916,
3.8897860050201416,
-1.4121110439300537,
1.575518012046814,
-4.124390125274658,
6.782188892364502,
3.3111069202423096,
-5.305353164672852,
7.029246807098389,
3.377516984939575,
-3.162031888961792,
6.044015884... | [
-1160201.125
] | [
24.009923934936523,
13.010943412780762,
46.407806396484375,
-9.694793701171875,
47.07603454589844,
-7.552052021026611,
9.120684623718262,
-13.092494010925293,
-52.032291412353516,
-5.838080406188965,
37.9824104309082,
-73.22445678710938,
-12.218231201171875,
-63.76664733886719,
1.2426751... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221172.65625
] | [
-2.9988110065460205,
2.1637213230133057,
5.294775009155273,
-3.5389974117279053,
-4.839179039001465,
3.236283540725708,
-3.3417325019836426,
5.7708916664123535,
-0.8031838536262512,
2.9067389965057373,
-5.257463455200195,
0.6270562410354614,
3.1282243728637695,
4.517844200134277,
-3.3855... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.2737400531768799,
-1.4760329723358154,
1.860190987586975,
0.2689189910888672,
-0.5293160080909729,
1.7296299934387207,
0.9600340127944946,
0.19282299280166626,
-0.6098470091819763,
-0.038249000906944275,
0.047940000891685486,
0.3979089856147766,
-0.44888898730278015,
-0.06182600185275078... | [
-221175.140625
] | [
-41.97124099731445,
41.66958999633789,
10.343547821044922,
60.832489013671875,
-49.99357986450195,
-5.417316913604736,
-68.85822296142578,
9.47866439819336,
55.488956451416016,
40.50579071044922,
4.701796054840088,
-73.78437805175781,
-11.485286712646484,
-5.272182941436768,
-19.52262687... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221171.03125
] | [
-2.616260290145874,
2.171724557876587,
5.20143461227417,
-5.2362823486328125,
-6.084295749664307,
3.211439371109009,
-4.408114433288574,
6.406791687011719,
-1.436019778251648,
4.254300117492676,
-3.718776226043701,
1.9485007524490356,
3.1526379585266113,
4.328316688537598,
-3.03526782989... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-2.309812068939209,
0.02629699930548668,
1.2904390096664429,
-1.6859320402145386,
0.17384299635887146,
0.02020999975502491,
0.7413280010223389,
0.7364320158958435,
-0.1550849974155426,
-0.2742910087108612,
-0.23336100578308105,
-0.10813000053167343,
-2.5373780727386475,
0.7983350157737732,... | [
-221153.9375
] | [
74.90530395507812,
2.6872589588165283,
-59.630123138427734,
-72.88053894042969,
0.25159209966659546,
101.55125427246094,
-65.8246841430664,
-64.83029174804688,
-13.697689056396484,
58.051597595214844,
71.86431884765625,
-12.68919849395752,
8.756658554077148,
63.154117584228516,
14.245460... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221173.59375
] | [
-2.9513912200927734,
2.1620066165924072,
5.224309921264648,
-3.869661331176758,
-5.160065650939941,
3.108415126800537,
-3.6027982234954834,
5.839315891265869,
-0.9867572784423828,
2.9676403999328613,
-4.809418678283691,
0.7804813385009766,
3.066154956817627,
4.475040912628174,
-3.3320040... |
[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] | [
-0.17047500610351562,
4.068892002105713,
0.8074280023574829,
0.9690809845924377,
4.93977689743042,
-1.1741729974746704,
3.504549980163574,
0.5234280228614807,
6.060401916503906,
1.9440499544143677,
0.9789289832115173,
4.7835259437561035,
2.0228190422058105,
-1.0731669664382935,
5.6856560... | [
-1160217.75
] | [
6.401305198669434,
-19.530046463012695,
-27.799304962158203,
12.06874942779541,
1.8101558685302734,
-15.911428451538086,
10.061863899230957,
-20.04768943786621,
-0.04901709780097008,
-14.86755657196045,
-19.78614616394043,
-26.87459945678711,
17.052682876586914,
36.93598556518555,
-23.21... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.7556930184364319,
-2.6174700260162354,
-0.0240860003978014,
0.5020650029182434,
-1.5126680135726929,
-0.7366970181465149,
0.3633140027523041,
0.9218310117721558,
-0.5636720061302185,
-0.09734299778938293,
-0.30352699756622314,
-0.10440699756145477,
0.789355993270874,
-1.5238310098648071,... | [
-221158.125
] | [
1.4037702083587646,
2.1365163326263428,
15.84477710723877,
-21.617145538330078,
-29.47934341430664,
26.95064353942871,
-33.094486236572266,
-18.428861618041992,
29.49736213684082,
68.54107666015625,
67.73544311523438,
-42.418636322021484,
2.5628747940063477,
-43.437496185302734,
-31.4294... |
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.1144909858703613,
2.121462106704712,
-0.8044970035552979,
-0.19928300380706787,
1.7371670007705688,
-0.5350949764251709,
0.12735700607299805,
-0.6015080213546753,
-1.0891000032424927,
-0.4554609954357147,
0.28847000002861023,
-0.23343299329280853,
-1.3397810459136963,
2.725748062133789,
... | [
-221152.046875
] | [
-84.02923583984375,
-35.168128967285156,
14.832797050476074,
61.023048400878906,
-5.273301124572754,
32.82308578491211,
-26.363670349121094,
28.648862838745117,
-13.770943641662598,
64.4498062133789,
-44.6994514465332,
-60.438331604003906,
11.206018447875977,
34.733394622802734,
-30.7723... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
1.0981730222702026,
1.9559129476547241,
-0.9691540002822876,
-0.07722099870443344,
1.7365139722824097,
-0.30922600626945496,
0.6938269734382629,
-0.10113699734210968,
1.075476050376892,
-0.3061850070953369,
0.3590709865093231,
0.25034400820732117,
-1.2076539993286133,
2.7016730308532715,
... | [
-221161.609375
] | [
-33.86913299560547,
-28.44870948791504,
35.28129959106445,
38.940914154052734,
-38.64790344238281,
-32.88542556762695,
-124.09867095947266,
-29.953699111938477,
-45.74578857421875,
41.276405334472656,
10.328850746154785,
30.135128021240234,
39.594879150390625,
29.911460876464844,
6.05129... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.4313639998435974,
-2.351670980453491,
1.079306960105896,
0.276962012052536,
-1.0443949699401855,
1.4988820552825928,
0.6685510277748108,
-0.04620800167322159,
-0.6853830218315125,
-0.11580300331115723,
-0.08499599993228912,
0.4856019914150238,
0.7376499772071838,
-0.7889459729194641,
2... | [
-221151.125
] | [
-10.387709617614746,
32.31181716918945,
11.022555351257324,
37.75638198852539,
-81.93700408935547,
8.083958625793457,
-34.17615509033203,
0.6438344120979309,
37.18084716796875,
53.54185485839844,
23.638370513916016,
-90.69200897216797,
-7.4872941970825195,
25.152294158935547,
32.59429168... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-1.6809489727020264,
0.27854201197624207,
2.0382111072540283,
-1.598899006843567,
-0.05794699862599373,
0.6723399758338928,
0.7792459726333618,
-0.6918969750404358,
0.6006450057029724,
-0.3642979860305786,
-0.2514429986476898,
-0.0437140017747879,
-2.8952670097351074,
-0.17290599644184113,... | [
-221178.359375
] | [
-6.983492374420166,
-13.604837417602539,
-68.35940551757812,
-55.13692855834961,
23.6179141998291,
78.75530242919922,
-39.383365631103516,
24.112529754638672,
-27.466873168945312,
80.31739044189453,
-23.611204147338867,
5.9574713706970215,
-1.8524528741836548,
5.5533576011657715,
17.3008... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221172.53125
] | [
-2.9973690509796143,
2.163088083267212,
5.306298732757568,
-3.5248565673828125,
-4.807000637054443,
3.2469937801361084,
-3.313711643218994,
5.768009185791016,
-0.7830842137336731,
2.906491279602051,
-5.302846908569336,
0.6146655678749084,
3.144422769546509,
4.521101474761963,
-3.38428926... |
[H:10][C:1](=[C:2]([C:4](=[C:3]([H:12])[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
2.8428258895874023,
0.03306499868631363,
0.04919299855828285,
1.639747977256775,
-0.3975540101528168,
-0.6562389731407166,
0.03419400006532669,
0.8323670029640198,
0.7109580039978027,
0.4138309955596924,
-0.3683460056781769,
0.11474999785423279,
1.6888790130615234,
-0.9982650279998779,
-... | [
-221138.796875
] | [
-48.95591354370117,
-35.60665512084961,
-94.96401977539062,
137.38153076171875,
20.477975845336914,
76.43164825439453,
15.44116497039795,
0.9508363604545593,
-68.47076416015625,
-47.79313659667969,
46.298465728759766,
44.42502975463867,
1.8953617811203003,
13.4097318649292,
14.9788351058... |
[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] | [
4.205574035644531,
1.2117140293121338,
-0.49390000104904175,
5.250136852264404,
3.1905829906463623,
0.6082620024681091,
0.7893009781837463,
-5.515468120574951,
1.4544440507888794,
-0.9269160032272339,
-6.5792670249938965,
2.356117010116577,
-0.07545500248670578,
-7.3019819259643555,
0.39... | [
-1160201.875
] | [
-24.021913528442383,
81.82958221435547,
-4.6506547927856445,
-86.55055236816406,
-8.03288459777832,
-59.98756408691406,
-52.10991668701172,
-24.62656593322754,
-15.119736671447754,
5.912321090698242,
9.81855297088623,
-39.73872756958008,
-19.746339797973633,
46.18621063232422,
38.2906799... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
2.2129669189453125,
-1.8329520225524902,
-0.32315000891685486,
0.9065499901771545,
-1.5049450397491455,
-0.612043023109436,
-1.0398590564727783,
-0.03116299957036972,
-0.09638799726963043,
0.3621169924736023,
-0.1827310025691986,
-0.31402701139450073,
-0.002795000094920397,
-2.490668058395... | [
-221153.375
] | [
-44.22397232055664,
1.0239731073379517,
-26.093154907226562,
43.08205795288086,
-30.400487899780273,
0.3955673575401306,
120.07495880126953,
-0.8716508150100708,
-21.756649017333984,
-90.2066879272461,
15.699735641479492,
-29.195587158203125,
-21.982927322387695,
24.57297706604004,
31.25... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221173.4375
] | [
-2.8252434730529785,
2.1645419597625732,
5.192392349243164,
-4.468089580535889,
-5.59963321685791,
3.0091702938079834,
-3.953113555908203,
6.021511554718018,
-1.2089018821716309,
3.3048417568206787,
-4.298774242401123,
1.1152030229568481,
3.0783119201660156,
4.414141654968262,
-3.2106673... |
[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] | [
-2.242702007293701,
-1.205706000328064,
4.168701171875,
-3.5236759185791016,
0.7127169966697693,
3.410460948944092,
2.878262996673584,
-5.032561779022217,
-0.790565013885498,
2.6836531162261963,
-3.093859910964966,
0.2044440060853958,
1.5006920099258423,
-3.4929659366607666,
-1.618360042... | [
-1160252.75
] | [
25.175386428833008,
63.968299865722656,
-0.057035621255636215,
30.13199806213379,
20.09607696533203,
20.935705184936523,
-5.003205299377441,
39.28510665893555,
-11.139681816101074,
2.6551754474639893,
-8.318387985229492,
-31.188623428344727,
20.309642791748047,
-7.3201823234558105,
15.00... |
[H:22][C:19]#[C:20][C:21]([H:23])([H:24])[H:25].[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8] | [
1.9020689725875854,
2.759558916091919,
3.5209290981292725,
1.9587090015411377,
1.2739700078964233,
3.1588289737701416,
2.040199041366577,
3.633518934249878,
2.2725589275360107,
3.244858980178833,
0.9439399838447571,
2.3984289169311523,
3.3263590335845947,
3.3034989833831787,
1.5121589899... | [
-221173.125
] | [
-2.9856081008911133,
2.162553310394287,
5.261439323425293,
-3.654134750366211,
-4.958224773406982,
3.1839828491210938,
-3.447666645050049,
5.789249420166016,
-0.8788949847221375,
2.9163715839385986,
-5.068282127380371,
0.6846432685852051,
3.0943074226379395,
4.501287937164307,
-3.3694832... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
0.3468019962310791,
2.6696460247039795,
-0.7962849736213684,
0.3500860035419464,
1.3407779932022095,
-1.1627930402755737,
-0.6380259990692139,
0.5139480233192444,
0.9547150135040283,
0.10202299803495407,
0.20779800415039062,
-0.1666029989719391,
0.4863640069961548,
0.9437270164489746,
-2... | [
-221179.328125
] | [
7.62066125869751,
-44.230079650878906,
-11.342288970947266,
-15.06482219696045,
25.12407875061035,
22.29073715209961,
36.937870025634766,
-21.767637252807617,
-22.854747772216797,
-31.549821853637695,
23.17579460144043,
21.755939483642578,
9.815648078918457,
-1.235933780670166,
18.564119... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-0.9232479929924011,
2.3713319301605225,
-1.5736559629440308,
-1.05997896194458,
1.2948410511016846,
-0.6647149920463562,
0.2230830043554306,
0.04227399826049805,
0.9820370078086853,
0.07018899917602539,
0.3982990086078644,
-0.341387003660202,
-2.4189279079437256,
1.239617943763733,
-0.0... | [
-221151.4375
] | [
-0.001305588986724615,
-82.36701965332031,
34.25968551635742,
19.084871292114258,
91.57156372070312,
-60.12052917480469,
27.40863609313965,
21.324947357177734,
-35.948238372802734,
-24.957977294921875,
3.7704756259918213,
75.29916381835938,
-39.151676177978516,
-65.57923126220703,
-25.64... |
[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] | [
-4.8611979484558105,
-1.5393439531326294,
-2.2991631031036377,
-2.873661994934082,
-2.114341974258423,
-3.5821609497070312,
6.77984094619751,
2.792962074279785,
5.530722141265869,
4.62857723236084,
2.9898579120635986,
5.268212795257568,
5.965311050415039,
4.4922637939453125,
4.4114460945... | [
-1160264.875
] | [
18.155834197998047,
34.14347839355469,
-10.744556427001953,
-3.28924822807312,
44.737892150878906,
-0.5381682515144348,
-17.315889358520508,
4.76646089553833,
-25.863767623901367,
20.079105377197266,
-3.8641862869262695,
-25.787935256958008,
-4.913186073303223,
-40.2155647277832,
-8.7811... |
[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] | [
-1.9843569993972778,
-0.41493499279022217,
5.60481595993042,
-3.0624759197235107,
1.8103740215301514,
5.834208011627197,
5.116520881652832,
0.4867120087146759,
-7.166698932647705,
3.289680004119873,
0.09175500273704529,
-5.967459201812744,
4.395659923553467,
2.0238869190216064,
-5.810643... | [
-1160263.375
] | [
-32.47605514526367,
12.54517936706543,
-17.659351348876953,
-5.642780303955078,
-41.079925537109375,
-42.600860595703125,
-16.556676864624023,
-0.6390365958213806,
42.569862365722656,
40.5660514831543,
19.86287498474121,
9.12265682220459,
-1.114127516746521,
-29.924306869506836,
9.456024... |
[H:10][C:1](=[C:2](/[C:4](=[C:3](\[H:12])/[C:8]([H:22])([H:23])[C:6]([H:16])([H:17])[H:18])/[C:9]([H:24])([H:25])[C:7]([H:19])([H:20])[H:21])[C:5]([H:13])([H:14])[H:15])[H:11] | [
-2.282747983932495,
-0.4212949872016907,
1.508146047592163,
-1.2452919483184814,
-0.9192060232162476,
0.7121300101280212,
-0.38733500242233276,
1.3391790390014648,
0.102852001786232,
-0.1302890032529831,
-0.03382299840450287,
0.2247689962387085,
-1.336225986480713,
-2.4099040031433105,
0... | [
-221174.921875
] | [
41.742401123046875,
-24.497709274291992,
-34.13224792480469,
-57.14866638183594,
22.581289291381836,
56.46840286254883,
29.524311065673828,
-76.12007141113281,
8.287260055541992,
-25.256328582763672,
63.692726135253906,
-21.88494300842285,
9.910372734069824,
-7.2269744873046875,
-5.85075... |
[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] | [
2.9305520057678223,
3.366533041000366,
-1.62391996383667,
-3.7977919578552246,
1.2395910024642944,
2.0400240421295166,
1.23368501663208,
-3.907711982727051,
-0.848816990852356,
2.243208885192871,
1.0700520277023315,
0.11416400223970413,
-0.570152997970581,
1.4739960432052612,
0.605701029... | [
-691731.5625
] | [
-5.711108684539795,
-0.9744341969490051,
-15.04502010345459,
-24.369644165039062,
-8.799614906311035,
3.5853726863861084,
-4.902491092681885,
-14.873802185058594,
-25.992788314819336,
10.486005783081055,
30.021894454956055,
-0.4969135522842407,
4.832433223724365,
13.07713794708252,
-3.23... |
[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] | [
-1.9859340190887451,
-0.9616829752922058,
5.606802940368652,
3.1420669555664062,
1.551692008972168,
-1.427549958229065,
0.4738680124282837,
-1.5903029441833496,
1.056965947151184,
-0.5099300146102905,
-0.08397699892520905,
-3.5111210346221924,
-1.9318909645080566,
0.1703989952802658,
5.1... | [
-668635.75
] | [
-3.269373893737793,
16.70122528076172,
-16.010316848754883,
-7.7874064445495605,
9.446516990661621,
-1.841678500175476,
-9.644898414611816,
-16.058544158935547,
-6.956323623657227,
6.1781439781188965,
0.03931589797139168,
10.774819374084473,
-6.946455478668213,
-39.67050552368164,
-8.769... |
[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] | [
1.956004023551941,
-4.108689785003662,
0.04436400160193443,
-0.7901610136032104,
3.587433099746704,
0.9081130027770996,
-0.8179270029067993,
2.2752859592437744,
-2.909656047821045,
1.8665210008621216,
-0.6859869956970215,
1.81044602394104,
-0.41853800415992737,
1.0678410530090332,
1.3003... | [
-691697.6875
] | [
6.047781944274902,
28.309268951416016,
9.148323059082031,
-1.4973978996276855,
7.943150043487549,
-31.6590518951416,
-6.904413223266602,
38.303985595703125,
-1.0736933946609497,
-0.32618141174316406,
-41.482784271240234,
-40.759464263916016,
-23.225196838378906,
30.010066986083984,
50.96... |
[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] | [
2.889292001724243,
3.0786690711975098,
-2.220017910003662,
-1.011652946472168,
2.365515947341919,
4.401485919952393,
-0.953453004360199,
-2.6087019443511963,
-1.1869189739227295,
1.6883779764175415,
1.4269859790802002,
-0.307345986366272,
1.4808290004730225,
0.6165379881858826,
2.4428520... | [
-691690.0625
] | [
9.246603965759277,
20.20318603515625,
-5.994869709014893,
-27.261898040771484,
58.036563873291016,
7.295105934143066,
-17.776512145996094,
-14.368424415588379,
5.091241836547852,
-16.89300537109375,
21.73992919921875,
10.365878105163574,
-18.148086547851562,
8.415252685546875,
11.2412681... |
[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] | [
-3.4493179321289062,
0.7120760083198547,
3.32110595703125,
4.312775135040283,
-0.5842369794845581,
2.229341983795166,
2.7093560695648193,
0.5104179978370667,
-2.8490240573883057,
-1.0293760299682617,
1.007727026939392,
0.6479979753494263,
0.8535450100898743,
-0.8226310014724731,
1.775213... | [
-691716.3125
] | [
-14.457992553710938,
6.644562244415283,
10.617938995361328,
29.29303550720215,
3.1386797428131104,
28.42949104309082,
22.9623966217041,
-8.028964042663574,
-0.004470545332878828,
-12.704413414001465,
43.31328201293945,
44.40917205810547,
12.401308059692383,
39.584190368652344,
15.6229429... |
[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] | [
3.699244976043701,
-1.2822400331497192,
1.6243280172348022,
-0.22589200735092163,
0.8301730155944824,
3.7493669986724854,
2.171092987060547,
3.901413917541504,
-2.044455051422119,
1.5423829555511475,
-0.2753939926624298,
-0.1297830045223236,
-1.0967119932174683,
-0.12289799749851227,
0.9... | [
-691706.5625
] | [
-1.56888747215271,
7.806966781616211,
1.9804563522338867,
-40.04326248168945,
0.848354160785675,
-16.450923919677734,
22.02289581298828,
44.55302810668945,
-11.566543579101562,
46.92008590698242,
17.643529891967773,
11.146610260009766,
-8.574328422546387,
50.59898376464844,
43.0789489746... |
[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] | [
-0.847832977771759,
1.7722270488739014,
-3.512856960296631,
0.7869049906730652,
4.633663177490234,
0.4582900106906891,
2.887923002243042,
-2.3448150157928467,
2.814225912094116,
-0.05339200049638748,
-0.5605270266532898,
-0.8760709762573242,
0.10915400087833405,
1.887246012687683,
0.5769... | [
-691726.1875
] | [
-10.795039176940918,
15.800064086914062,
-22.116670608520508,
0.4606713056564331,
-4.277184009552002,
17.93738555908203,
29.018997192382812,
15.354846954345703,
12.703804969787598,
1.5418554544448853,
0.39979955554008484,
-28.49020004272461,
8.021424293518066,
21.34320831298828,
-0.37124... |
[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] | [
3.1497790813446045,
-2.5894999504089355,
-1.1200740337371826,
2.1290230751037598,
3.823003053665161,
2.7400450706481934,
-2.5704479217529297,
-2.1752281188964844,
0.7205960154533386,
1.9673570394515991,
0.2363550066947937,
0.7644460201263428,
0.1865209937095642,
2.271148920059204,
1.1739... | [
-691710.25
] | [
0.9293919801712036,
6.271486282348633,
-16.640249252319336,
10.223873138427734,
0.6118564009666443,
32.50579833984375,
5.362235069274902,
-43.72712707519531,
14.956592559814453,
44.287471771240234,
-23.859054565429688,
1.150564193725586,
-3.663501501083374,
-5.324796676635742,
16.8002624... |
[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] | [
-0.5363150238990784,
4.438267230987549,
-1.690132975578308,
4.8125,
-0.7642840147018433,
1.134106993675232,
-2.3759191036224365,
-0.6581419706344604,
3.6566720008850098,
-0.6148880124092102,
1.114537000656128,
-0.3481389880180359,
1.9821820259094238,
0.30543699860572815,
-0.8237959742546... | [
-691708.125
] | [
-11.569550514221191,
-12.40237045288086,
7.156594753265381,
37.39532470703125,
-3.6937828063964844,
0.28717857599258423,
27.083641052246094,
-0.9144032001495361,
-10.600865364074707,
7.85827112197876,
61.0672492980957,
19.3145751953125,
26.077423095703125,
46.03243637084961,
12.760209083... |
[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] | [
-0.68190997838974,
4.109907150268555,
1.389093041419983,
0.8847489953041077,
4.990359783172607,
-0.29420900344848633,
4.316864013671875,
0.19134899973869324,
5.140233993530273,
2.5666511058807373,
0.8266440033912659,
4.018072128295898,
2.601154088973999,
-1.1812690496444702,
5.0345230102... | [
-1160251.25
] | [
51.19782257080078,
-30.65458869934082,
-18.182235717773438,
8.6000394821167,
-34.7603874206543,
19.48893165588379,
-16.502580642700195,
-9.531765937805176,
-16.763774871826172,
9.171815872192383,
-29.852964401245117,
0.7022930383682251,
22.219585418701172,
35.151588439941406,
-36.4984931... |
[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] | [
2.9037539958953857,
6.2031121253967285,
0.7796919941902161,
1.8362679481506348,
6.180290222167969,
2.997675895690918,
-0.20320899784564972,
-4.6628031730651855,
-3.989567995071411,
-1.3691229820251465,
-6.496726036071777,
-4.161907196044922,
-2.395685911178589,
-4.6816840171813965,
-3.58... | [
-1160262.125
] | [
-2.3958590030670166,
-45.8961296081543,
37.742347717285156,
29.53913116455078,
-35.04060745239258,
-10.3967866897583,
-29.509178161621094,
-16.27297019958496,
20.85904884338379,
5.221559047698975,
10.64610481262207,
19.081274032592773,
21.373838424682617,
-2.4345381259918213,
1.449965000... |
[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] | [
3.513737916946411,
0.3151159882545471,
3.921015977859497,
1.9066170454025269,
4.250914096832275,
0.5283100008964539,
-1.493401050567627,
-0.8883640170097351,
-2.909787893295288,
1.5750919580459595,
-0.9781230092048645,
1.1040810346603394,
1.0570650100708008,
1.759626030921936,
0.86183798... | [
-691727.625
] | [
-4.727437973022461,
0.7134587168693542,
-2.0619826316833496,
26.03914451599121,
17.48160171508789,
6.769240379333496,
4.31575870513916,
5.941152095794678,
-13.452445983886719,
18.987268447875977,
-10.47874641418457,
16.74263572692871,
9.447463035583496,
31.64544677734375,
-2.514976978302... |
[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] | [
-1.3083020448684692,
-2.1665289402008057,
-2.2802751064300537,
1.4835679531097412,
5.370797157287598,
1.5568890571594238,
1.132688045501709,
-2.6087279319763184,
3.774738073348999,
0.43238699436187744,
-0.7271569967269897,
-0.4631420075893402,
0.7167400121688843,
2.1237869262695312,
0.17... | [
-691689.3125
] | [
-8.30799388885498,
-34.91230392456055,
-15.026718139648438,
19.16189956665039,
59.031612396240234,
81.93769836425781,
-15.597733497619629,
-47.687744140625,
40.14408493041992,
-15.381458282470703,
-57.373958587646484,
18.686630249023438,
-12.7586088180542,
54.38401794433594,
9.3380451202... |
[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] | [
-2.3030660152435303,
1.8556549549102783,
-0.3098450005054474,
1.0463470220565796,
4.627368927001953,
2.0908350944519043,
1.5957720279693604,
-3.3948400020599365,
3.028731107711792,
0.48780199885368347,
1.3462640047073364,
-1.1578539609909058,
2.0797300338745117,
1.376513957977295,
1.2346... | [
-691725.4375
] | [
1.807758092880249,
-10.951516151428223,
-2.5136406421661377,
5.579030513763428,
9.186483383178711,
0.9089863896369934,
-0.4362054467201233,
3.0130491256713867,
6.31428337097168,
-42.20320129394531,
7.219536781311035,
-8.849274635314941,
0.9304378628730774,
10.47977066040039,
23.974853515... |
[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] | [
-3.0453999042510986,
-4.291734218597412,
0.5161280035972595,
-3.431067943572998,
-3.1649510860443115,
-1.6034740209579468,
7.222966194152832,
2.8274428844451904,
3.113758087158203,
7.716858863830566,
4.762971878051758,
3.9029619693756104,
6.012225151062012,
3.6344099044799805,
4.79980897... | [
-1160259.625
] | [
-17.787797927856445,
50.04722213745117,
-1.1728837490081787,
-15.536986351013184,
22.866804122924805,
18.680410385131836,
-19.598827362060547,
13.563164710998535,
4.130588054656982,
-20.249692916870117,
-6.691327095031738,
4.093480110168457,
26.115005493164062,
9.539372444152832,
-40.143... |
[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] | [
-0.3501270115375519,
1.7226380109786987,
-3.402772903442383,
4.7832560539245605,
0.4610080122947693,
0.01358100026845932,
-0.24225899577140808,
-1.6220550537109375,
4.546780109405518,
0.27983400225639343,
1.7268340587615967,
-0.4470829963684082,
1.486901044845581,
-0.6313049793243408,
0.... | [
-691709.375
] | [
-2.0800082683563232,
-5.357542037963867,
-6.238158702850342,
46.11859893798828,
15.195103645324707,
-9.828774452209473,
2.620241165161133,
42.11766815185547,
-22.457910537719727,
-8.628271102905273,
7.423149585723877,
-5.001570224761963,
27.72283363342285,
-22.072792053222656,
25.8289527... |
[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] | [
3.7632839679718018,
5.0266571044921875,
0.4648649990558624,
2.5368518829345703,
4.265471935272217,
2.4259328842163086,
-6.592565059661865,
-4.575527191162109,
-0.9358699917793274,
-4.397152900695801,
-4.399686813354492,
-1.1426559686660767,
-5.427005767822266,
-3.929352045059204,
0.75482... | [
-1160250.75
] | [
30.896482467651367,
-30.062532424926758,
39.424339294433594,
38.282283782958984,
-11.652039527893066,
7.093565940856934,
20.319257736206055,
14.410783767700195,
-4.793482303619385,
-28.698129653930664,
20.840301513671875,
12.470118522644043,
5.466991901397705,
11.889364242553711,
-27.018... |
[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] | [
2.9770870208740234,
0.42985400557518005,
-5.353528022766113,
3.745168924331665,
-1.1082520484924316,
-3.5546131134033203,
-1.7159650325775146,
-1.1415469646453857,
7.041540145874023,
0.03724199905991554,
-1.4402849674224854,
5.7533721923828125,
0.3298740088939667,
-1.0481029748916626,
7.... | [
-1160265.5
] | [
4.545900821685791,
4.51793909072876,
48.720375061035156,
-2.82315993309021,
43.52909851074219,
5.036160469055176,
24.63336181640625,
12.350589752197266,
-3.45626163482666,
-13.628153800964355,
27.136131286621094,
22.1359920501709,
-23.67428970336914,
14.212427139282227,
-26.5030269622802... |
[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] | [
-2.300175905227661,
1.2224719524383545,
-2.4496419429779053,
1.496216058731079,
4.127551078796387,
0.5625290274620056,
1.3849040269851685,
-3.848417043685913,
2.0854649543762207,
-0.15575599670410156,
1.795657992362976,
-0.2924099862575531,
0.8192239999771118,
1.4119549989700317,
2.40773... | [
-691698.8125
] | [
19.310224533081055,
-19.588359832763672,
17.456127166748047,
-3.165310859680176,
13.180657386779785,
37.2607536315918,
10.12611198425293,
-17.835403442382812,
30.958524703979492,
-15.129071235656738,
6.772348403930664,
-16.956876754760742,
56.733463287353516,
27.718320846557617,
12.93828... |
[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] | [
-4.425809860229492,
-1.9728569984436035,
-2.8885090351104736,
-2.2407000064849854,
-1.427103042602539,
-3.834311008453369,
7.316364765167236,
2.074769973754883,
5.298219203948975,
5.135422229766846,
2.06512188911438,
5.382938861846924,
6.195188045501709,
3.728100061416626,
4.256669044494... | [
-1160207
] | [
1.1993963718414307,
29.20747947692871,
8.655893325805664,
-17.302579879760742,
26.295780181884766,
19.501564025878906,
-49.179134368896484,
7.5812668800354,
-51.257144927978516,
23.454557418823242,
10.208043098449707,
-54.8436279296875,
-10.800948143005371,
-92.17686462402344,
-10.595081... |
[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] | [
2.9330599308013916,
2.766422986984253,
-2.3589470386505127,
-0.5935750007629395,
-0.20658999681472778,
4.994247913360596,
-1.0885039567947388,
-3.1269659996032715,
0.15018099546432495,
1.0737370252609253,
1.489145040512085,
-0.7865620255470276,
0.15150299668312073,
1.7802109718322754,
1.... | [
-691728.3125
] | [
6.563124656677246,
-0.9411979913711548,
-2.3223652839660645,
2.967777967453003,
9.853863716125488,
-22.884632110595703,
-23.792984008789062,
0.4241361618041992,
14.743422508239746,
1.4786204099655151,
11.313364028930664,
-7.437833786010742,
-15.179306983947754,
4.484409809112549,
29.0297... |
[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] | [
2.965472936630249,
-0.2659609913825989,
4.111709117889404,
2.8673930168151855,
4.013916015625,
0.012411000207066536,
-2.0063819885253906,
-1.2894140481948853,
-2.721292018890381,
1.5094079971313477,
-1.126734972000122,
0.857234001159668,
1.0942800045013428,
1.6767710447311401,
0.90619701... | [
-691693.1875
] | [
40.35193634033203,
2.271932363510132,
10.348536491394043,
-19.86895179748535,
7.4546284675598145,
9.961405754089355,
51.273170471191406,
29.354093551635742,
-58.213462829589844,
-23.666288375854492,
-16.293615341186523,
67.24520111083984,
-2.6504225730895996,
22.558923721313477,
26.89492... |
[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]... | [
-4.098031044006348,
3.272209882736206,
3.49603009223938,
-0.7998170256614685,
-1.444316029548645,
0.3996410071849823,
-1.0680140256881714,
-0.4496159851551056,
3.820341110229492,
5.856077194213867,
-3.3349759578704834,
-3.5527539253234863,
3.802133083343506,
-4.6001811027526855,
-3.90400... | [
-1574173.75
] | [
-2.344716787338257,
-6.805920124053955,
-3.744823932647705,
15.26330852508545,
-5.549367427825928,
11.386894226074219,
-5.659205436706543,
9.165952682495117,
-3.4035696983337402,
-46.391910552978516,
8.173664093017578,
39.4656867980957,
1.867697834968567,
43.741939544677734,
44.789379119... |
[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] | [
0.19244199991226196,
-0.9116340279579163,
-3.2220590114593506,
0.027767999097704887,
4.660068035125732,
3.3571360111236572,
0.08573400229215622,
-3.869966983795166,
1.6448400020599365,
0.9696120023727417,
-0.2814590036869049,
-0.6330209970474243,
0.789372980594635,
2.1958720684051514,
0.... | [
-691733.625
] | [
-8.241690635681152,
-18.227937698364258,
-9.326109886169434,
-5.564767837524414,
1.5461362600326538,
13.092949867248535,
-14.956329345703125,
-2.1260905265808105,
-2.322462558746338,
-25.499588012695312,
3.735955238342285,
-12.976696014404297,
-22.762697219848633,
26.81353187561035,
-2.9... |
[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] | [
3.0551159381866455,
0.07140699774026871,
-3.2567028999328613,
-0.04163699969649315,
3.5868589878082275,
3.803762912750244,
-3.0090560913085938,
-2.3641459941864014,
0.7419009804725647,
1.5753819942474365,
1.722743034362793,
-0.2877359986305237,
-0.5076550245285034,
1.2988640069961548,
1.... | [
-691703.4375
] | [
-10.343887329101562,
-2.2124717235565186,
13.428317070007324,
-11.406445503234863,
-1.6359325647354126,
-17.204898834228516,
18.949384689331055,
9.18104362487793,
1.9487403631210327,
28.99966812133789,
-10.632294654846191,
-29.627168655395508,
-44.5552978515625,
4.309206008911133,
6.9804... |
[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] | [
-2.193310022354126,
1.8003829717636108,
-0.4244379997253418,
0.6178339719772339,
-2.0782790184020996,
1.635349988937378,
3.451798915863037,
-1.0886369943618774,
1.4766559600830078,
0.3011069893836975,
-0.9686729907989502,
-3.3858580589294434,
-1.4027509689331055,
0.9938250184059143,
-0.0... | [
-668431.3125
] | [
-47.098812103271484,
45.153404235839844,
-20.166086196899414,
0.6706944704055786,
-19.249319076538086,
7.445913791656494,
-12.726666450500488,
21.922670364379883,
19.44185447692871,
4.872098922729492,
-38.658870697021484,
41.15614318847656,
31.029296875,
-36.18490982055664,
-6.0806317329... |
[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] | [
0.921172022819519,
-2.6062769889831543,
-0.23060700297355652,
-0.8985099792480469,
2.0498130321502686,
1.510498046875,
-3.3492729663848877,
-0.09251999855041504,
-1.9493240118026733,
3.248831033706665,
1.4996459484100342,
-1.1843940019607544,
0.48302799463272095,
-1.5621989965438843,
0.2... | [
-668474.5
] | [
3.5791232585906982,
-7.412479400634766,
3.176227569580078,
1.7427988052368164,
-5.8209428787231445,
-8.669893264770508,
11.511241912841797,
-20.191837310791016,
4.148499011993408,
-11.615107536315918,
-42.280357360839844,
-0.08922354876995087,
-15.815695762634277,
-12.031439781188965,
-3... |
[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] | [
-2.2880051136016846,
3.6827850341796875,
-1.6364330053329468,
5.307610988616943,
-0.9041450023651123,
-0.4143950045108795,
-2.171525001525879,
-0.5023149847984314,
3.7929999828338623,
-0.7240890264511108,
0.8492339849472046,
-0.0008019999950192869,
2.143670082092285,
0.7099040150642395,
... | [
-691727.6875
] | [
3.2154178619384766,
10.729523658752441,
-14.728974342346191,
40.890220642089844,
-22.758983612060547,
16.174917221069336,
-7.666662693023682,
-1.0202484130859375,
0.796971321105957,
-28.86444664001465,
18.415660858154297,
-10.668448448181152,
32.10969161987305,
3.7117857933044434,
-1.368... |
[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] | [
-2.3696229457855225,
-1.3739149570465088,
0.34949201345443726,
1.8685150146484375,
1.789126992225647,
0.2246450036764145,
5.020655155181885,
-1.4988280534744263,
2.7612829208374023,
-4.176342010498047,
-0.6935750246047974,
-1.7177660465240479,
-1.3628790378570557,
-0.625557005405426,
0.2... | [
-668431.6875
] | [
33.76662826538086,
25.950271606445312,
-8.728787422180176,
26.042192459106445,
23.151460647583008,
6.115178108215332,
-15.839909553527832,
1.901082158088684,
-24.127872467041016,
-10.768572807312012,
5.768064975738525,
-42.12486267089844,
-15.213119506835938,
-64.1115493774414,
27.841119... |
[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] | [
-2.43522310256958,
4.114422798156738,
-3.4458730220794678,
-3.4063479900360107,
4.434002876281738,
-1.2303400039672852,
3.9727859497070312,
-2.7166221141815186,
6.319692134857178,
4.20126485824585,
-4.807929992675781,
6.867725849151611,
4.798428058624268,
-4.117648124694824,
4.8360900878... | [
-1160251.25
] | [
32.99623489379883,
25.239883422851562,
41.44524383544922,
10.83161735534668,
21.177257537841797,
12.155890464782715,
-13.233986854553223,
-20.28467559814453,
-18.920223236083984,
-16.19553565979004,
21.140913009643555,
-41.431419372558594,
-39.939876556396484,
3.6751914024353027,
25.1235... |
[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] | [
-4.813037872314453,
-0.5086659789085388,
3.026458978652954,
-3.6245460510253906,
0.4893389940261841,
4.939295768737793,
7.842217922210693,
0.40548399090766907,
0.5886840224266052,
7.03616189956665,
-1.4765160083770752,
-0.11450199782848358,
9.043652534484863,
-0.9582560062408447,
-0.6938... | [
-1160260.125
] | [
8.34819507598877,
43.72037887573242,
-2.3257663249969482,
-6.89348030090332,
20.03125,
-56.22018814086914,
-2.1696126461029053,
-12.725666999816895,
-30.48172378540039,
-10.083476066589355,
4.136399745941162,
-6.726574420928955,
-22.533222198486328,
16.880962371826172,
7.621304988861084,... |
[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] | [
1.3193089962005615,
-0.5618289709091187,
-3.5415990352630615,
-3.5321710109710693,
2.153999090194702,
3.68778395652771,
-1.261536955833435,
0.9360719919204712,
-1.182708978652954,
0.0003640000068116933,
-0.4602859914302826,
1.457932949066162,
1.3491350412368774,
-1.5182549953460693,
-2.7... | [
-668636.875
] | [
12.866655349731445,
-2.4772796630859375,
-26.094715118408203,
6.328846454620361,
-3.8860387802124023,
-7.654071807861328,
19.366544723510742,
3.9319608211517334,
-5.375094413757324,
-12.03459644317627,
7.383810043334961,
-0.2159142941236496,
-23.269365310668945,
46.73088455200195,
5.9328... |
[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] | [
3.386115074157715,
1.6701810359954834,
-1.9583170413970947,
-3.6778299808502197,
2.193842887878418,
2.7685110569000244,
0.37044399976730347,
-2.934299945831299,
-1.173117995262146,
2.262803077697754,
0.9932780265808105,
0.6405739784240723,
-0.35982200503349304,
1.6422560214996338,
1.3679... | [
-691705.75
] | [
0.8701685070991516,
-7.702625274658203,
-12.111711502075195,
14.215224266052246,
-11.495796203613281,
-11.146796226501465,
-18.057735443115234,
-0.004711267072707415,
-47.78921127319336,
58.35166931152344,
23.18235969543457,
-17.435091018676758,
-30.264108657836914,
11.596514701843262,
1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.