smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:37][c:20]1[c:19]([c:17]([n:8][c:18]2[c:21]1[N:6]=[C:13]([C:15]3=[C:16]([N:7]=[C:14]([N:23]23)[C:31]([H:57])([H:58])[C:33]([H:61])([H:62])[C:30]([H:54])([H:55])[H:56])[C:28]([H:48])([H:49])[H:50])[C:5]#[N:1])[O:9][C:26]([H:42])([H:43])[H:44])[H:36].[H:65][C@@:35]([C:12](=[O:4])[N:24]([H:40])[C:29]([H:51])([H:52])[H:5... | [
-0.8169010281562805,
4.482418060302734,
-1.7298699617385864,
-2.1554200649261475,
-0.9697459936141968,
6.477036952972412,
-0.13878099620342255,
3.206886053085327,
1.6349409818649292,
2.67142391204834,
1.2508310079574585,
4.8506760597229,
-0.591759979724884,
3.35263991355896,
-1.924597978... | [
-1025046.6875
] | [
10.676152229309082,
-54.912052154541016,
-10.16153621673584,
-9.874813079833984,
-7.556156158447266,
2.450303554534912,
16.460948944091797,
15.467177391052246,
4.94972038269043,
-13.96609115600586,
-0.9465163946151733,
3.4676928520202637,
-9.74278736114502,
56.97651672363281,
10.50615596... |
[H:40][c:17]1[c:14]([c:20]([c:15]([c:18]([c:22]1[C:29]([H:55])([H:56])[C@@:30]([H:57])([C:11](=[O:2])[N:23]([H:42])[C:28]([H:52])([H:53])[H:54])[N:24]([H:43])[C:10](=[O:1])[C:25]([H:44])([H:45])[H:46])[H:41])[H:38])[O:6][H:33])[H:37].[H:39][c:16]1[c:21]([c:12]([n:4][c:13]([c:19]1[O:5][H:32])[C:26]([H:47])([H:48])[H:49]... | [
3.821458101272583,
-1.1265900135040283,
4.7971649169921875,
6.052473068237305,
-3.7377490997314453,
0.9023290276527405,
-1.5268419981002808,
4.014016151428223,
-4.998076915740967,
-7.025396823883057,
3.3727409839630127,
-1.1578960418701172,
-6.6881489753723145,
-0.24531300365924835,
-1.6... | [
-1159191.25
] | [
-4.89247465133667,
2.462862491607666,
6.051932334899902,
-11.260597229003906,
5.320196628570557,
-4.034586429595947,
-13.561666488647461,
-5.269094944000244,
-10.249049186706543,
10.989832878112793,
-14.462255477905273,
-3.327631950378418,
-8.338738441467285,
9.897740364074707,
2.5313353... |
[H:53][C:21]1([C:19]([N:10]([C:20]([C:22]([N:11]1[C:23]([H:57])([H:58])[C:24]([H:59])([H:60])[C:26]([H:62])([H:63])[S:28](=[O:3])(=[O:4])[O:6][H:30])([H:55])[H:56])([H:51])[H:52])[C:18]([H:47])([H:48])[C:17]([H:45])([H:46])[O:5][H:29])([H:49])[H:50])[H:54].[H:64][C@@:27]([C:8](=[O:2])[N:9]([H:31])[C:14]([H:36])([H:37])... | [
5.537586212158203,
1.6507569551467896,
0.3824079930782318,
5.419122219085693,
2.5222439765930176,
3.2170019149780273,
-5.939197063446045,
3.5301129817962646,
-4.63897180557251,
-7.683391094207764,
1.8942760229110718,
-4.156881809234619,
1.8780150413513184,
-2.021738052368164,
-1.31728005... | [
-1090601
] | [
-10.05463981628418,
-5.20984411239624,
7.674848556518555,
-7.5045928955078125,
-6.4513750076293945,
-8.607627868652344,
-15.604138374328613,
-10.79652214050293,
49.12981033325195,
19.912263870239258,
21.768224716186523,
33.304080963134766,
-0.5776371359825134,
-1.755861759185791,
1.16087... |
[H:46][C:18]1([C:20]([N:11]([C:21]([C:19]([N:10]1[C:17]([H:44])([H:45])[C:16]([H:42])([H:43])[O:5][H:29])([H:48])[H:49])([H:52])[H:53])[C:22]([H:54])([H:55])[C:25]([H:61])([H:62])[S:28](=[O:3])(=[O:4])[O:6][H:30])([H:50])[H:51])[H:47].[H:64][C@@:27]([C:8](=[O:2])[N:9]([H:31])[C:14]([H:36])([H:37])[H:38])([C@@:26]([H:63... | [
-1.262684941291809,
-4.285059928894043,
2.9924070835113525,
0.4511519968509674,
-1.209067940711975,
-0.038086000829935074,
2.8912460803985596,
1.8485920429229736,
1.0643620491027832,
1.3706719875335693,
3.592341899871826,
1.830636978149414,
-3.355164051055908,
-0.8163899779319763,
-5.470... | [
-1090620.25
] | [
5.1704254150390625,
7.615349769592285,
-2.4920432567596436,
-7.717142105102539,
4.172675132751465,
1.2039059400558472,
-16.385610580444336,
37.215850830078125,
-33.693565368652344,
12.039327621459961,
-0.9979632496833801,
-39.91057205200195,
-0.3075569272041321,
0.2817724347114563,
-1.88... |
[H:40][c:17]1[c:14]([c:20]([c:15]([c:18]([c:22]1[C:29]([H:55])([H:56])[C@@:30]([H:57])([C:11](=[O:2])[N:23]([H:42])[C:28]([H:52])([H:53])[H:54])[N:24]([H:43])[C:10](=[O:1])[C:25]([H:44])([H:45])[H:46])[H:41])[H:38])[O:6][H:33])[H:37].[H:39][c:16]1[c:21]([c:12]([n:4][c:13]([c:19]1[O:5][H:32])[C:26]([H:47])([H:48])[H:49]... | [
-5.107377052307129,
0.46105000376701355,
-0.833066999912262,
-4.032961845397949,
4.901432991027832,
0.23162099719047546,
1.4075690507888794,
-3.4283409118652344,
-0.2541100084781647,
6.813537120819092,
-3.143441915512085,
3.8779139518737793,
6.175638198852539,
0.412198007106781,
3.231496... | [
-1159198.625
] | [
4.768652439117432,
8.746317863464355,
-2.034470558166504,
5.48026704788208,
-9.46182632446289,
-1.726453423500061,
-0.751742959022522,
15.70370101928711,
3.433159351348877,
-13.04407024383545,
11.915937423706055,
-4.338919162750244,
8.36912727355957,
-10.057759284973145,
3.70572519302368... |
[H:40][c:17]1[c:14]([c:20]([c:15]([c:18]([c:22]1[C:29]([H:55])([H:56])[C@@:30]([H:57])([C:11](=[O:2])[N:23]([H:42])[C:28]([H:52])([H:53])[H:54])[N:24]([H:43])[C:10](=[O:1])[C:25]([H:44])([H:45])[H:46])[H:41])[H:38])[O:6][H:33])[H:37].[H:39][c:16]1[c:21]([c:12]([n:4][c:13]([c:19]1[O:5][H:32])[C:26]([H:47])([H:48])[H:49]... | [
-3.9185800552368164,
1.316578984260559,
4.593645095825195,
-6.177215099334717,
3.6468539237976074,
0.6134200096130371,
1.9159400463104248,
-4.06771183013916,
-4.844272136688232,
7.069465160369873,
-3.362128973007202,
-0.7182459831237793,
6.548649787902832,
0.205936998128891,
-1.396231055... | [
-1159193
] | [
4.702809810638428,
-1.84406316280365,
5.946266174316406,
11.084785461425781,
-5.545969009399414,
-3.688978910446167,
2.413182497024536,
18.654626846313477,
-5.7489399909973145,
-12.548491477966309,
11.79233169555664,
-4.251262187957764,
8.873875617980957,
-7.971606254577637,
2.3163709640... |
[H:36][c:16]1[c:19]([c:15]([c:17]2[c:18]([c:20]1[C:26]([H:47])([H:48])[H:49])[C:14](=[C:13]([C:9](=[O:1])[O:6]2)[H:34])[C:29]([H:55])([H:56])[P:31](=[O:5])([O:7][H:32])[O:8][H:33])[H:35])[C:25]([H:44])([H:45])[H:46].[H:57][C@@:30]([C:12](=[O:4])[N:22]([H:39])[C:27]([H:50])([H:51])[H:52])([C:28]([H:53])([H:54])[C:11](=[... | [
0.8471620082855225,
1.62642502784729,
4.53832483291626,
-5.0172810554504395,
1.2947160005569458,
1.7870409488677979,
-0.32499900460243225,
1.1692370176315308,
-2.3074800968170166,
-2.4775519371032715,
-1.5716530084609985,
-2.217287063598633,
1.1130629777908325,
-2.4858760833740234,
0.466... | [
-1159219.875
] | [
2.9990172386169434,
26.080150604248047,
-33.39677810668945,
-2.685338020324707,
-0.1819772869348526,
7.648252964019775,
-12.769476890563965,
21.832653045654297,
-4.113376140594482,
-2.207862377166748,
13.0906400680542,
3.031710386276245,
5.084897994995117,
17.52176284790039,
-16.29006576... |
[H:36][c:16]1[c:18]2[c:17]([c:15]([c:19]([c:20]1[C:26]([H:47])([H:48])[H:49])[C:25]([H:44])([H:45])[H:46])[H:35])[O:6][C:9](=[O:1])[C:13](=[C:14]2[C:29]([H:55])([H:56])[P:31](=[O:5])([O:7][H:32])[O:8][H:33])[H:34].[H:57][C@@:30]([C:12](=[O:4])[N:22]([H:39])[C:27]([H:50])([H:51])[H:52])([C:28]([H:53])([H:54])[C:11](=[O:... | [
4.618549823760986,
0.2024340033531189,
-2.4827189445495605,
-4.7613959312438965,
0.36165499687194824,
1.4328399896621704,
0.028769999742507935,
0.8083080053329468,
-2.7661430835723877,
-2.8588619232177734,
-2.1005520820617676,
-2.1026790142059326,
1.1546460390090942,
-2.9819610118865967,
... | [
-1159225.375
] | [
-25.215436935424805,
32.8492546081543,
18.440683364868164,
-1.7485560178756714,
-3.011215925216675,
5.656056880950928,
-13.045292854309082,
26.908321380615234,
-8.595335006713867,
3.136193037033081,
3.254696846008301,
11.617347717285156,
9.075824737548828,
-7.286581039428711,
-14.1191825... |
[H:40][c:17]1[c:14]([c:20]([c:15]([c:18]([c:22]1[C:29]([H:55])([H:56])[C@@:30]([H:57])([C:11](=[O:2])[N:23]([H:42])[C:28]([H:52])([H:53])[H:54])[N:24]([H:43])[C:10](=[O:1])[C:25]([H:44])([H:45])[H:46])[H:41])[H:38])[O:6][H:33])[H:37].[H:39][c:16]1[c:21]([c:12]([n:4][c:13]([c:19]1[O:5][H:32])[C:26]([H:47])([H:48])[H:49]... | [
4.491604804992676,
-3.3071529865264893,
-3.7144320011138916,
3.9973859786987305,
-4.4487738609313965,
0.6185110211372375,
-1.285290002822876,
3.590174913406372,
-0.26650598645210266,
-6.735561847686768,
3.4108800888061523,
3.446058988571167,
-6.813642978668213,
-0.2102690041065216,
2.850... | [
-1159208.375
] | [
-6.115586280822754,
-10.05707836151123,
0.40078380703926086,
-5.729583740234375,
7.544808864593506,
-5.420590877532959,
-17.958614349365234,
1.1537575721740723,
-4.489405632019043,
13.921198844909668,
-12.709332466125488,
-5.168942928314209,
-8.325098037719727,
11.129075050354004,
1.8996... |
[H:37][c:20]1[c:19]([c:17]([n:8][c:18]2[c:21]1[N:6]=[C:13]([C:15]3=[C:16]([N:7]=[C:14]([N:23]23)[C:31]([H:57])([H:58])[C:33]([H:61])([H:62])[C:30]([H:54])([H:55])[H:56])[C:28]([H:48])([H:49])[H:50])[C:5]#[N:1])[O:9][C:26]([H:42])([H:43])[H:44])[H:36].[H:65][C@@:35]([C:12](=[O:4])[N:24]([H:40])[C:29]([H:51])([H:52])[H:5... | [
3.9306631088256836,
1.0236259698867798,
2.7415859699249268,
-0.781836986541748,
-3.6080029010772705,
-0.37492600083351135,
3.4442319869995117,
-2.1591548919677734,
1.3729079961776733,
2.953450918197632,
-3.33732008934021,
-3.5449910163879395,
2.9052391052246094,
1.2906310558319092,
2.250... | [
-1025053.3125
] | [
-48.97542953491211,
13.82909870147705,
-22.882217407226562,
0.9205860495567322,
1.5952411890029907,
-4.064952850341797,
27.150876998901367,
-1.438459038734436,
3.284789562225342,
-6.634091377258301,
-10.562969207763672,
9.575394630432129,
51.84739303588867,
-13.280191421508789,
22.741533... |
[H:37][c:20]1[c:19]([c:17]([n:8][c:18]2[c:21]1[N:6]=[C:13]([C:15]3=[C:16]([N:7]=[C:14]([N:23]23)[C:31]([H:57])([H:58])[C:33]([H:61])([H:62])[C:30]([H:54])([H:55])[H:56])[C:28]([H:48])([H:49])[H:50])[C:5]#[N:1])[O:9][C:26]([H:42])([H:43])[H:44])[H:36].[H:65][C@@:35]([C:12](=[O:4])[N:24]([H:40])[C:29]([H:51])([H:52])[H:5... | [
-3.8358349800109863,
0.3141990005970001,
2.5327460765838623,
1.2624460458755493,
-5.394214153289795,
-3.8966848850250244,
-1.867300033569336,
-2.3957700729370117,
1.0628210306167603,
1.9163780212402344,
-4.721229076385498,
1.326343059539795,
-2.884634017944336,
0.8296970129013062,
2.0922... | [
-1025035.8125
] | [
45.50956344604492,
25.559934616088867,
-21.06494903564453,
4.7624125480651855,
1.6579509973526,
-8.937665939331055,
0.08076271414756775,
-13.604846954345703,
18.419282913208008,
-7.05103874206543,
10.249300003051758,
-3.367692708969116,
-46.86735916137695,
-27.143831253051758,
23.2072963... |
[H:37][c:20]1[c:19]([c:17]([n:8][c:18]2[c:21]1[N:6]=[C:13]([C:15]3=[C:16]([N:7]=[C:14]([N:23]23)[C:31]([H:57])([H:58])[C:33]([H:61])([H:62])[C:30]([H:54])([H:55])[H:56])[C:28]([H:48])([H:49])[H:50])[C:5]#[N:1])[O:9][C:26]([H:42])([H:43])[H:44])[H:36].[H:65][C@@:35]([C:12](=[O:4])[N:24]([H:40])[C:29]([H:51])([H:52])[H:5... | [
-0.27481400966644287,
3.0859339237213135,
-3.724029064178467,
2.916368007659912,
-5.919855117797852,
-1.2993769645690918,
-0.26067399978637695,
-0.6132720112800598,
-3.386820077896118,
-2.2823569774627686,
-4.57290506362915,
-2.6985089778900146,
-0.2963469922542572,
2.889561891555786,
-2... | [
-1025047.9375
] | [
-0.8837165236473083,
-8.749189376831055,
55.36124801635742,
10.617424964904785,
-2.3483691215515137,
5.486645698547363,
-19.667203903198242,
-4.800145626068115,
-11.752930641174316,
13.999341011047363,
-0.6925977468490601,
0.11386965215206146,
0.040904898196458817,
9.43457317352295,
-58.... |
[H:51][C@@:28]([C:14](=[O:4])[N:18]([H:31])[C:23]([H:39])([H:40])[H:41])([C:27]([H:49])([H:50])[C:13](=[O:7])[O-:3])[N:20]([H:33])[C:12](=[O:2])[C:22]([H:36])([H:37])[H:38].[H:42][C:24]([H:43])([H:44])[C:26]([H:48])([C:25]([H:45])([H:46])[H:47])[N:19]([H:32])[C:11](=[O:1])[N:17]([H:30])[C:15]1=[N:8][N:9]=[C:16]([S:10]1... | [
-5.466261863708496,
1.048779010772705,
-0.4040980041027069,
6.880537033081055,
-4.988607883453369,
1.6319119930267334,
3.419795036315918,
0.039792999625205994,
-0.18239399790763855,
7.0040669441223145,
-0.8832380175590515,
2.547096014022827,
0.2535020112991333,
1.3787809610366821,
-0.210... | [
-1389959.875
] | [
15.046426773071289,
-2.2834951877593994,
2.501821517944336,
7.778132438659668,
-12.481364250183105,
-3.5360021591186523,
15.462715148925781,
1.4927921295166016,
-27.689964294433594,
-4.774089336395264,
-3.734034299850464,
-5.226861000061035,
-21.08292007446289,
-20.75712776184082,
-53.25... |
[H:51][C@@:28]([C:14](=[O:4])[N:18]([H:31])[C:23]([H:39])([H:40])[H:41])([C:27]([H:49])([H:50])[C:13](=[O:7])[O-:3])[N:20]([H:33])[C:12](=[O:2])[C:22]([H:36])([H:37])[H:38].[H:42][C:24]([H:43])([H:44])[C:26]([H:48])([C:25]([H:45])([H:46])[H:47])[N:19]([H:32])[C:11](=[O:1])[N:17]([H:30])[C:15]1=[N:8][N:9]=[C:16]([S:10]1... | [
-0.46579501032829285,
-2.838887929916382,
2.6894280910491943,
-0.16364000737667084,
1.4021610021591187,
-3.938447952270508,
0.5733039975166321,
0.7400389909744263,
1.4819539785385132,
-1.0045150518417358,
3.62625789642334,
-0.0728750005364418,
5.738626003265381,
-1.7110899686813354,
2.92... | [
-1389969.25
] | [
8.976994514465332,
-3.4931132793426514,
-2.297466516494751,
7.728191375732422,
9.235640525817871,
-0.36872392892837524,
-23.166988372802734,
-6.515371322631836,
2.0968315601348877,
4.645043849945068,
-11.348186492919922,
-2.3537871837615967,
-30.538148880004883,
-13.589612007141113,
-46.... |
[H:30][C:10]1=[C:11]([N:22]([C:12](=[N+:17]1[H:32])[H:31])[H:37])[C:26]([H:47])([H:48])[C@@:27]([H:49])([C:8](=[O:2])[N:19]([H:35])[C:24]([H:41])([H:42])[H:43])[N:21]([H:36])[C:7](=[O:1])[C:23]([H:38])([H:39])[H:40].[H:29][C:9]1=[N:3][c:16]2[c:15]([n:5][c:13]([n:4][c:14]2[O:6][H:28])[N:18]([H:33])[H:34])[N:20]1[C:25]([... | [
-2.7627289295196533,
2.2015249729156494,
-2.5039501190185547,
1.270913004875183,
4.205386161804199,
-0.705469012260437,
-1.145583987236023,
-2.242173910140991,
1.3525470495224,
1.978639006614685,
-0.6298630237579346,
2.668325901031494,
2.0988810062408447,
-2.985413074493408,
2.5706830024... | [
-817773.5625
] | [
3.2042200565338135,
-6.0509161949157715,
8.67393684387207,
0.6791766285896301,
-7.571859836578369,
-8.625983238220215,
-5.393741607666016,
-7.457695007324219,
5.343979358673096,
-30.44389533996582,
8.796030044555664,
-3.178300380706787,
-13.486581802368164,
-43.80094909667969,
-0.6183736... |
[H:51][C@@:28]([C:14](=[O:4])[N:18]([H:31])[C:23]([H:39])([H:40])[H:41])([C:27]([H:49])([H:50])[C:13](=[O:7])[O-:3])[N:20]([H:33])[C:12](=[O:2])[C:22]([H:36])([H:37])[H:38].[H:42][C:24]([H:43])([H:44])[C:26]([H:48])([C:25]([H:45])([H:46])[H:47])[N:19]([H:32])[C:11](=[O:1])[N:17]([H:30])[C:15]1=[N:8][N:9]=[C:16]([S:10]1... | [
2.762115955352783,
-1.4321210384368896,
-4.674139976501465,
-6.260635852813721,
-0.787647008895874,
5.815094947814941,
-1.0549110174179077,
1.3552500009536743,
2.874453067779541,
-4.709318161010742,
3.0458359718322754,
5.047529220581055,
0.813264012336731,
1.094506025314331,
0.0566850006... | [
-1389959.625
] | [
-11.081233978271484,
1.0596319437026978,
10.508259773254395,
-6.282095432281494,
-9.426475524902344,
9.533916473388672,
16.63890266418457,
-6.984398365020752,
26.265823364257812,
4.083978176116943,
-5.489842891693115,
-1.5882258415222168,
27.248096466064453,
-45.5758056640625,
-8.6426467... |
[H:35][c:14]1[c:12]([c:16]([c:13]([c:15]([c:17]1[C@:26]([H:51])([C@@:27]([H:52])([C:25]([H:49])([H:50])[O:6][H:30])[N:20]([H:40])[C:10](=[O:2])[C:23]([H:45])([Cl:4])[Cl:5])[O:7][H:31])[H:36])[H:34])[N:18]([H:37])[H:38])[H:33].[H:55][C@@:29]([C:11](=[O:3])[N:19]([H:39])[C:24]([H:46])([H:47])[H:48])([C:28]([H:53])([H:54]... | [
0.3034290075302124,
-5.73036003112793,
-0.003722999943420291,
0.12269899994134903,
1.4694269895553589,
-1.4777649641036987,
-3.574007034301758,
-7.334889888763428,
-0.330392986536026,
-0.6640939712524414,
-0.7739909887313843,
0.2983959913253784,
2.2514100074768066,
-0.7585729956626892,
0... | [
-1414571
] | [
1.3545029163360596,
0.008533168584108353,
4.156569480895996,
15.137360572814941,
-6.127469539642334,
24.804401397705078,
1.031225562095642,
9.111215591430664,
-5.986209392547607,
13.490814208984375,
18.474973678588867,
3.957376480102539,
-6.7760186195373535,
10.787086486816406,
3.9727270... |
[H:35][c:14]1[c:12]([c:16]([c:13]([c:15]([c:17]1[C@:26]([H:51])([C@@:27]([H:52])([C:25]([H:49])([H:50])[O:6][H:30])[N:20]([H:40])[C:10](=[O:2])[C:23]([H:45])([Cl:4])[Cl:5])[O:7][H:31])[H:36])[H:34])[N:18]([H:37])[H:38])[H:33].[H:55][C@@:29]([C:11](=[O:3])[N:19]([H:39])[C:24]([H:46])([H:47])[H:48])([C:28]([H:53])([H:54]... | [
0.9424269795417786,
-0.9512190222740173,
-0.9223560094833374,
-2.821552038192749,
-0.06442999839782715,
-0.7822830080986023,
2.0408220291137695,
-5.685126781463623,
-3.380063056945801,
-4.035452842712402,
-1.9421099424362183,
1.2730799913406372,
-1.1890239715576172,
-2.413213014602661,
0... | [
-1414584.5
] | [
0.461797833442688,
2.3086998462677,
5.735678672790527,
7.580136775970459,
-6.524294853210449,
23.240276336669922,
-11.052370071411133,
11.108243942260742,
4.355135440826416,
16.091289520263672,
14.340864181518555,
1.085512399673462,
-5.981832504272461,
11.08050537109375,
5.73984003067016... |
[H:35][c:14]1[c:12]([c:16]([c:13]([c:15]([c:17]1[C@:26]([H:51])([C@@:27]([H:52])([C:25]([H:49])([H:50])[O:6][H:30])[N:20]([H:40])[C:10](=[O:2])[C:23]([H:45])([Cl:4])[Cl:5])[O:7][H:31])[H:36])[H:34])[N:18]([H:37])[H:38])[H:33].[H:55][C@@:29]([C:11](=[O:3])[N:19]([H:39])[C:24]([H:46])([H:47])[H:48])([C:28]([H:53])([H:54]... | [
3.2107419967651367,
-2.1884360313415527,
1.6694899797439575,
-3.814239978790283,
-0.6657119989395142,
-1.2354600429534912,
2.3715100288391113,
-3.003037929534912,
-3.405601978302002,
-4.499136924743652,
-2.909243106842041,
0.5727789998054504,
-1.5848220586776733,
-2.8061530590057373,
0.2... | [
-1414586
] | [
-0.8293750882148743,
0.08327072858810425,
6.655243873596191,
14.739654541015625,
-5.47560453414917,
26.434690475463867,
-8.571135520935059,
2.3429322242736816,
1.4455703496932983,
17.909482955932617,
17.401241302490234,
1.9354164600372314,
-5.8868913650512695,
8.635053634643555,
4.418686... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
3.664860963821411,
-2.7709178924560547,
-1.9636240005493164,
3.5003530979156494,
-2.004512071609497,
-2.7987029552459717,
0.7209680080413818,
-0.23445400595664978,
-2.029376983642578,
-2.047938108444214,
1.3114089965820312,
5.525309085845947,
-1.239840030670166,
2.429086923599243,
5.4854... | [
-1732966.25
] | [
0.9084527492523193,
-4.952726364135742,
4.305675983428955,
-10.832086563110352,
23.179447174072266,
-31.847248077392578,
-0.9116188883781433,
-0.2270527184009552,
12.278440475463867,
3.0367679595947266,
25.112211227416992,
69.76153564453125,
-15.854435920715332,
-0.11214665323495865,
-10... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
2.599766969680786,
-1.692924976348877,
-4.7711567878723145,
2.5117669105529785,
-0.5383620262145996,
-4.9899492263793945,
0.28163400292396545,
0.8299059867858887,
-2.5701470375061035,
-1.9953149557113647,
0.031032999977469444,
5.285447120666504,
-1.3118679523468018,
1.2608189582824707,
5... | [
-1732967.875
] | [
-5.790788650512695,
81.27195739746094,
-14.555933952331543,
2.3191399574279785,
-64.17302703857422,
7.059991836547852,
43.71892166137695,
19.377586364746094,
-61.24622344970703,
10.928689002990723,
63.00496292114258,
6.010118007659912,
27.193462371826172,
-8.959493637084961,
-12.92490959... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
2.223510980606079,
-2.013674020767212,
-4.539912223815918,
1.9978220462799072,
-0.870032012462616,
-4.819385051727295,
-0.2489199936389923,
0.26273399591445923,
-2.1986279487609863,
-3.487739086151123,
0.6754059791564941,
5.458324909210205,
-2.5390100479125977,
1.664736032485962,
5.62218... | [
-1732945.125
] | [
-21.69822883605957,
124.40469360351562,
-28.184518814086914,
17.67987060546875,
-103.10216522216797,
18.487545013427734,
17.247678756713867,
-2.9892733097076416,
35.295040130615234,
16.462974548339844,
-3.0795986652374268,
19.07061195373535,
6.995890140533447,
-17.95710563659668,
-25.165... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
1.95147705078125,
-1.4016419649124146,
-3.653316020965576,
2.1462619304656982,
-0.25954899191856384,
-3.8227860927581787,
0.5008670091629028,
1.247130036354065,
-1.4819990396499634,
-0.05143899843096733,
-0.5191799998283386,
6.597015857696533,
0.7928820252418518,
0.5951759815216064,
6.68... | [
-1732975
] | [
14.462784767150879,
66.0910415649414,
-3.701237916946411,
-13.264511108398438,
-47.821197509765625,
9.546652793884277,
-20.473922729492188,
20.464122772216797,
-32.091697692871094,
15.859794616699219,
46.44806671142578,
-34.919532775878906,
5.25262975692749,
6.305123329162598,
14.8032932... |
[H:51][C@@:28]([C:14](=[O:4])[N:18]([H:31])[C:23]([H:39])([H:40])[H:41])([C:27]([H:49])([H:50])[C:13](=[O:7])[O-:3])[N:20]([H:33])[C:12](=[O:2])[C:22]([H:36])([H:37])[H:38].[H:42][C:24]([H:43])([H:44])[C:26]([H:48])([C:25]([H:45])([H:46])[H:47])[N:19]([H:32])[C:11](=[O:1])[N:17]([H:30])[C:15]1=[N:8][N:9]=[C:16]([S:10]1... | [
1.7429169416427612,
-2.466779947280884,
4.739593982696533,
-2.8416590690612793,
-0.17663699388504028,
-8.116119384765625,
-1.2952810525894165,
1.9272680282592773,
-2.505750894546509,
0.0517750009894371,
2.755937099456787,
-7.191061019897461,
0.2510930001735687,
1.4154349565505981,
0.5566... | [
-1389952.25
] | [
-3.2015578746795654,
4.19880485534668,
-13.223341941833496,
-11.459748268127441,
-4.28293514251709,
-7.988958358764648,
-28.494707107543945,
0.7698361873626709,
-4.508199691772461,
-3.0705816745758057,
-13.722235679626465,
-5.383237361907959,
-27.233848571777344,
-31.590816497802734,
31.... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
0.705299973487854,
-1.776492953300476,
-4.332936763763428,
0.9993619918823242,
-0.6712200045585632,
-4.456636905670166,
0.38303399085998535,
1.3689639568328857,
-1.8595789670944214,
0.060398999601602554,
0.6973130106925964,
6.235346794128418,
1.0926740169525146,
1.5776209831237793,
6.246... | [
-1732957
] | [
-2.416463851928711,
6.651843070983887,
1.5318044424057007,
2.6147994995117188,
-2.184323787689209,
-5.649851322174072,
-33.02248764038086,
-31.846162796020508,
-17.558521270751953,
9.398406028747559,
3.249204158782959,
43.78437423706055,
3.132404327392578,
4.67493200302124,
-11.783557891... |
[H:41][c:21]1[c:19]([c:17]([n:8][c:18]([c:20]1[H:40])[C:16]2=[C:15]([S:9][C:14](=[N:7]2)[N:28]([H:46])[C:11](=[O:2])[C:32]([H:52])([H:53])[c:27]3[c:24]([c:22]([c:26]([c:23]([c:25]3[H:45])[H:43])[F:6])[H:42])[H:44])[H:37])[H:38])[H:39].[H:61][C@@:36]([C:13](=[O:4])[N:29]([H:47])[C:33]([H:54])([H:55])[H:56])([C:35]([H:59... | [
3.7397890090942383,
-2.5483129024505615,
-1.2360939979553223,
-1.9231489896774292,
-0.37666499614715576,
0.12591899931430817,
6.504619121551514,
1.4936599731445312,
1.772462010383606,
5.492812156677246,
0.5645409822463989,
-3.9282660484313965,
8.402986526489258,
1.3909289836883545,
0.628... | [
-1303795.75
] | [
10.208572387695312,
-4.957521915435791,
0.08909903466701508,
-9.353560447692871,
11.040278434753418,
7.729309558868408,
-19.54210662841797,
-0.06480986624956131,
-3.9218931198120117,
-1.394383192062378,
-1.5408961772918701,
9.683239936828613,
-0.3444738984107971,
-1.4291930198669434,
-13... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
1.7023279666900635,
-2.312185049057007,
-4.214506149291992,
2.1250178813934326,
-1.2533799409866333,
-4.403346061706543,
0.436379998922348,
0.8524100184440613,
-2.478545904159546,
-1.6509970426559448,
1.5347930192947388,
5.487667083740234,
-0.6460580229759216,
2.5493199825286865,
5.49921... | [
-1732949.375
] | [
7.210930347442627,
24.906675338745117,
-2.0897414684295654,
1.8948649168014526,
-28.366809844970703,
-4.4793925285339355,
0.011759786866605282,
-23.58489418029785,
-40.49359130859375,
-22.593324661254883,
25.97800064086914,
51.85972213745117,
-13.55911922454834,
-68.64558410644531,
-11.6... |
[H:37][c:16]1[c:17]([c:21]([c:26]([c:22]([c:18]1[H:39])[H:43])[C:9](=[O:1])[C:14]2=[C:15]([N:7]=[C:13]([S:8]2)[N:29]([H:48])[c:27]3[c:23]([c:19]([c:20]([c:25]([c:24]3[H:45])[F:6])[H:41])[H:40])[H:44])[N:28]([H:46])[H:47])[H:42])[H:38].[H:61][C@@:36]([C:12](=[O:4])[N:30]([H:49])[C:33]([H:54])([H:55])[H:56])([C:35]([H:59... | [
2.366029977798462,
-2.214859962463379,
1.0299320220947266,
4.613712787628174,
1.271746039390564,
-4.08682107925415,
-2.0338969230651855,
0.22806300222873688,
-6.613799095153809,
0.43764200806617737,
1.2244620323181152,
-2.117577075958252,
-0.8801980018615723,
-1.620967984199524,
-7.04324... | [
-1303798.375
] | [
-1.2147456407546997,
-12.336688041687012,
-4.755578517913818,
8.311538696289062,
-6.760805606842041,
2.1315345764160156,
1.4230623245239258,
17.397886276245117,
12.655909538269043,
10.928025245666504,
-0.6482089161872864,
-5.9474568367004395,
10.299336433410645,
-0.12164626270532608,
8.4... |
[H:36][c:12]1[c:13]([c:19]([c:23]([c:20]([c:14]1[H:38])[H:44])[C:34]([H:63])([H:64])[C@@:35]([H:65])([C:10](=[O:3])[N:27]([H:49])[C:31]([H:57])([H:58])[H:59])[N:28]([H:50])[C:8](=[O:1])[C:30]([H:54])([H:55])[H:56])[H:43])[H:37].[H:41][c:17]1[c:15]([c:21]([c:16]([c:18]([c:22]1[C:33]([H:61])([H:62])[C@:32]([H:60])([C:11]... | [
2.1342670917510986,
-3.7814829349517822,
-2.356877088546753,
0.19572299718856812,
3.808337926864624,
1.2951070070266724,
-1.6395289897918701,
-0.1427759975194931,
-3.0347530841827393,
3.0029380321502686,
2.561249017715454,
3.7411510944366455,
4.252223968505859,
2.3113560676574707,
3.6511... | [
-1024988.4375
] | [
5.256083965301514,
-7.150336265563965,
2.314837694168091,
9.82602596282959,
-7.607829570770264,
0.6218303442001343,
-1.8819714784622192,
-8.56751537322998,
10.812140464782715,
-21.779743194580078,
-3.1491730213165283,
-10.133630752563477,
10.694046020507812,
-21.404069900512695,
-33.5511... |
[H:38][c:16]1[c:17]([c:19]([c:21]([c:20]([c:18]1[H:40])[H:42])[C:25]([H:48])([H:49])[O:6][C:13](=[O:2])[C@@:28]2([C@@:30]([C@:31]([C@@:29]([C@@:27]([O:8]2)([H:53])[O:7][H:34])([H:55])[O:9][H:35])([H:57])[O:11][H:37])([H:56])[O:10][H:36])[H:54])[H:41])[H:39].[H:60][C@@:33]([C:15](=[O:4])[N:22]([H:43])[C:26]([H:50])([H:5... | [
6.52642297744751,
2.997828960418701,
-3.091136932373047,
-4.329455852508545,
-2.5480759143829346,
-0.003930999897420406,
0.5725020170211792,
3.410506010055542,
-1.2505019903182983,
2.323793888092041,
0.272814005613327,
-2.5083580017089844,
-0.20037299394607544,
3.508044958114624,
-3.2925... | [
-1076574.125
] | [
8.6934175491333,
-1.8127740621566772,
-6.722576141357422,
44.01322937011719,
0.44104716181755066,
34.74504089355469,
21.9609317779541,
0.1570216715335846,
22.12692642211914,
9.031041145324707,
12.216392517089844,
-8.3755521774292,
5.465490818023682,
6.64523458480835,
-16.99339485168457,
... |
[H:35][c:16]1[c:18]([c:21]([c:19]([c:17]([c:20]1[N:23]([H:41])[C:12](=[O:2])[C:28]([H:49])([H:50])[S:10][C:14]2=[N:6][N:7]=[C:15]([S:9]2)[N:22]([H:39])[H:40])[H:36])[H:38])[S:33](=[O:4])(=[O:5])[N:26]([H:44])[H:45])[H:37].[H:57][C@:31]([C:13](=[O:3])[N:24]([H:42])[C:29]([H:51])([H:52])[H:53])([C@@:32]([H:58])([C:30]([H... | [
1.8317790031433105,
-1.277127981185913,
1.3104259967803955,
1.2454129457473755,
2.187798023223877,
-3.2025859355926514,
2.8589119911193848,
-5.055112838745117,
1.108944058418274,
-4.489193916320801,
-2.2854630947113037,
0.2320380061864853,
-2.4814860820770264,
-2.2364940643310547,
1.6593... | [
-1689332.625
] | [
4.789163589477539,
-8.896770477294922,
-4.513606071472168,
-17.491212844848633,
0.22166670858860016,
3.5845258235931396,
-13.062552452087402,
1.0730352401733398,
-5.454428195953369,
28.440139770507812,
31.28716468811035,
-9.67028522491455,
2.088557004928589,
20.701610565185547,
-31.25814... |
[H:35][c:16]1[c:18]([c:21]([c:19]([c:17]([c:20]1[N:23]([H:41])[C:12](=[O:2])[C:28]([H:49])([H:50])[S:10][C:14]2=[N:6][N:7]=[C:15]([S:9]2)[N:22]([H:39])[H:40])[H:36])[H:38])[S:33](=[O:4])(=[O:5])[N:26]([H:44])[H:45])[H:37].[H:57][C@@:31]([C:13](=[O:3])[N:24]([H:42])[C:29]([H:51])([H:52])[H:53])([C@@:32]([H:58])([C:30]([... | [
-0.9309459924697876,
-3.8964359760284424,
2.6000330448150635,
0.20284299552440643,
2.184580087661743,
-1.6535530090332031,
2.545850992202759,
-0.7389060258865356,
1.6796599626541138,
-5.558635234832764,
-2.372425079345703,
1.6396830081939697,
-3.693885087966919,
-2.103785991668701,
3.198... | [
-1689330.5
] | [
-4.8449811935424805,
2.8602168560028076,
6.5499725341796875,
-17.252164840698242,
-1.3715537786483765,
1.7606204748153687,
-9.507003784179688,
-3.5377938747406006,
-1.4488681554794312,
34.123844146728516,
20.561992645263672,
-18.268007278442383,
2.939007520675659,
26.658565521240234,
-31... |
[H:30][C:20]([H:31])([H:32])[C:11](=[O:3])[N:18]([H:28])[C:23]([H:39])([H:40])[C:12](=[O:4])[N:16]([H:27])[C:21]([H:33])([H:34])[H:35].[H:36][C:22]([H:37])([H:38])[N:17]1[C:14]2=[N:6][C:9](=[O:1])[N:15]([C:13](=[O:5])[C@@:24]2([N:19]([C:10]1=[O:2])[H:29])[O:8][O:7][H:25])[H:26] | [
-5.297235012054443,
-1.6756459474563599,
-1.4626480340957642,
0.49225398898124695,
-4.675759792327881,
0.006407999899238348,
2.5085020065307617,
2.4083991050720215,
4.406116008758545,
0.6571509838104248,
4.31462287902832,
1.144426941871643,
-1.6828789710998535,
-2.209897994995117,
-3.899... | [
-805692.125
] | [
3.9608888626098633,
-0.8032312989234924,
6.018119812011719,
-14.266590118408203,
19.072656631469727,
12.127163887023926,
-3.2631683349609375,
-1.5211107730865479,
1.1448793411254883,
5.890914440155029,
-9.606711387634277,
1.034911036491394,
9.805936813354492,
-4.770740509033203,
24.80699... |
[H:18][C:8]1=[C:9]([N:10]([N:4]=[N:3]1)[H:20])[H:19].[H:31][C@@:16]([C:7](=[O:2])[N:11]([H:21])[C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[O:5][H:17])[N:12]([H:22])[C:6](=[O:1])[C:13]([H:23])([H:24])[H:25] | [
-1.7409770488739014,
0.5151680111885071,
2.454411029815674,
-1.2818549871444702,
-2.2724990844726562,
-0.03370499983429909,
3.5967650413513184,
-0.9526010155677795,
-2.2495579719543457,
4.521265029907227,
-0.9079350233078003,
-3.148099899291992,
1.3354460000991821,
1.0121450424194336,
0.... | [
-510371.25
] | [
3.415539264678955,
-5.462690830230713,
-7.060573101043701,
-0.570326566696167,
15.032417297363281,
-6.905453205108643,
8.284629821777344,
3.837770938873291,
14.704385757446289,
13.350102424621582,
3.0437285900115967,
12.934107780456543,
2.5333240032196045,
-0.4525745213031769,
-5.9621043... |
[H:18][C:8]1=[C:9]([N:10]([N:4]=[N:3]1)[H:20])[H:19].[H:31][C@@:16]([C:7](=[O:2])[N:11]([H:21])[C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[O:5][H:17])[N:12]([H:22])[C:6](=[O:1])[C:13]([H:23])([H:24])[H:25] | [
-3.4863600730895996,
-2.3257510662078857,
-0.7666730284690857,
0.3863629996776581,
-3.128972053527832,
0.21719500422477722,
2.8042290210723877,
1.8908840417861938,
-0.020935000851750374,
3.653454065322876,
1.9466960430145264,
-0.9887890219688416,
0.35084301233291626,
0.720395028591156,
-... | [
-510373.84375
] | [
8.209037780761719,
-0.7425397634506226,
0.5505933165550232,
-0.5541306138038635,
5.564767837524414,
-13.29510498046875,
14.988166809082031,
3.795649528503418,
14.972884178161621,
22.96504020690918,
5.708086967468262,
10.971577644348145,
-3.8016817569732666,
-3.2692291736602783,
1.9774893... |
[H:18][C:8]1=[C:9]([N:10]([N:4]=[N:3]1)[H:20])[H:19].[H:31][C@@:16]([C:7](=[O:2])[N:11]([H:21])[C:14]([H:26])([H:27])[H:28])([C:15]([H:29])([H:30])[O:5][H:17])[N:12]([H:22])[C:6](=[O:1])[C:13]([H:23])([H:24])[H:25] | [
-1.0618679523468018,
-0.3475239872932434,
2.7273690700531006,
-0.8272500038146973,
-3.0527420043945312,
0.022703999653458595,
3.5834639072418213,
1.6906219720840454,
-3.952821969985962,
2.7070069313049316,
1.1578359603881836,
-3.169534921646118,
1.6317360401153564,
0.33093100786209106,
0... | [
-510377.59375
] | [
3.3172571659088135,
-6.939364433288574,
-6.704564571380615,
-0.5587825775146484,
14.519553184509277,
-4.929944038391113,
13.320425033569336,
8.368125915527344,
7.734629154205322,
13.512175559997559,
5.040685653686523,
20.835277557373047,
-1.5288114547729492,
1.9109838008880615,
2.6951341... |
[H:45][c:23]1[c:24]([c:26]([c:28]([c:27]([c:25]1[H:47])[H:49])/[C:20](=[C:17](\[H:42])/[C:15]2=[N:7][N:6]=[C:14]([O:8]2)[S:9][C:11](=[O:1])[C:19]3=[C:16]([C:18](=[C:21]([S:10]3)[N+:33](=[O:4])[O-:5])[H:43])[H:41])/[H:44])[H:48])[H:46].[H:69][C@@:40]([C:13](=[O:3])[N:30]([H:52])[C:36]([H:60])([H:61])[H:62])([C:39]([H:67... | [
-0.47901201248168945,
-1.8973220586776733,
2.0262060165405273,
6.4846391677856445,
4.307888031005859,
1.9224799871444702,
3.289247989654541,
6.699881076812744,
-1.2830020189285278,
-4.734990119934082,
1.6405359506607056,
3.43402099609375,
-5.460270881652832,
2.430234909057617,
1.53299701... | [
-1642500.625
] | [
-14.068419456481934,
-9.114208221435547,
-3.8811020851135254,
5.139062404632568,
-1.466819167137146,
0.08278454095125198,
2.787505865097046,
-3.5386903285980225,
-7.3180928230285645,
3.0172789096832275,
-4.1042866706848145,
-24.22532081604004,
20.143707275390625,
-22.4605770111084,
11.75... |
[H:40][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2[C:16](=[C:15]([C:14](=[N:6]2)[C:10](=[O:1])[O:7][H:34])[H:37])[C:29]([H:52])([H:53])[C@:30]([H:54])([C:12](=[O:3])[O:8][H:35])[N:25]([H:43])[H:44])[H:41])[H:39])[F:5])[H:38].[H:58][C@@:32]([C:13](=[O:4])[N:24]([H:42])[C:28]([H:49])([H:50])[H:51])([C@@:33]([H:59])(... | [
-2.7354989051818848,
4.879362106323242,
6.710686206817627,
3.205264091491699,
2.16953706741333,
-6.154294013977051,
-1.5460530519485474,
-2.8549249172210693,
4.555131912231445,
0.5960500240325928,
-1.6073579788208008,
-5.636929988861084,
1.4198739528656006,
2.202191114425659,
-0.81714999... | [
-1053023.625
] | [
-21.436342239379883,
-27.801145553588867,
5.7307634353637695,
-3.7327749729156494,
2.397839307785034,
-0.9107022285461426,
-4.5577802658081055,
29.353748321533203,
20.778867721557617,
12.086033821105957,
-2.8175735473632812,
5.596006870269775,
-9.384946823120117,
0.26342183351516724,
9.5... |
[H:40][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2[C:16](=[C:15]([C:14](=[N:6]2)[C:10](=[O:1])[O:7][H:34])[H:37])[C:29]([H:52])([H:53])[C@:30]([H:54])([C:12](=[O:3])[O:8][H:35])[N:25]([H:43])[H:44])[H:41])[H:39])[F:5])[H:38].[H:58][C@@:32]([C:13](=[O:4])[N:24]([H:42])[C:28]([H:49])([H:50])[H:51])([C@@:33]([H:59])(... | [
-1.4790940284729004,
6.260264873504639,
4.09617805480957,
-2.2314069271087646,
-3.9030721187591553,
-0.037202998995780945,
-0.27229300141334534,
-1.6283049583435059,
2.0681099891662598,
3.2017979621887207,
-2.9372880458831787,
-0.3534039855003357,
2.6912848949432373,
3.4891350269317627,
... | [
-1053029.75
] | [
-20.834348678588867,
-28.190895080566406,
6.4261040687561035,
-4.701620101928711,
-1.4174498319625854,
6.180750846862793,
-2.3232784271240234,
28.071800231933594,
22.69407081604004,
-7.535703182220459,
0.05805186927318573,
-8.690261840820312,
-10.749930381774902,
0.4441160559654236,
10.8... |
[H:40][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2[C:16](=[C:15]([C:14](=[N:6]2)[C:10](=[O:1])[O:7][H:34])[H:37])[C:29]([H:52])([H:53])[C@:30]([H:54])([C:12](=[O:3])[O:8][H:35])[N:25]([H:43])[H:44])[H:41])[H:39])[F:5])[H:38].[H:58][C@@:32]([C:13](=[O:4])[N:24]([H:42])[C:28]([H:49])([H:50])[H:51])([C@@:33]([H:59])(... | [
-1.7818039655685425,
1.2318320274353027,
1.990949034690857,
1.3198269605636597,
-0.2986080050468445,
2.235013008117676,
-0.37403199076652527,
-6.573245048522949,
-0.10276799649000168,
3.480431079864502,
4.082065105438232,
0.9272059798240662,
2.542491912841797,
-1.4819090366363525,
-5.505... | [
-1053015
] | [
-15.450780868530273,
-26.683238983154297,
7.6258931159973145,
-0.9265104532241821,
-7.9616475105285645,
-2.3883442878723145,
-5.10955810546875,
29.08323860168457,
19.897430419921875,
-8.194757461547852,
-1.8350367546081543,
4.273454666137695,
-10.244285583496094,
0.28939250111579895,
10.... |
[H:40][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2[C:16](=[C:15]([C:14](=[N:6]2)[C:10](=[O:1])[O:7][H:34])[H:37])[C:29]([H:52])([H:53])[C@:30]([H:54])([C:12](=[O:3])[O:8][H:35])[N:25]([H:43])[H:44])[H:41])[H:39])[F:5])[H:38].[H:58][C@@:32]([C:13](=[O:4])[N:24]([H:42])[C:28]([H:49])([H:50])[H:51])([C@@:33]([H:59])(... | [
-0.4335649907588959,
4.15316915512085,
6.671514987945557,
-0.08501400053501129,
-2.942656993865967,
-7.302299976348877,
0.7486540079116821,
-3.634335994720459,
4.542949199676514,
2.170135974884033,
0.3065510094165802,
-4.784560203552246,
3.7250659465789795,
1.5020829439163208,
-0.8697350... | [
-1053019.75
] | [
-20.802555084228516,
-27.855070114135742,
6.074803352355957,
4.374359607696533,
-1.8270217180252075,
-1.7433750629425049,
-3.862637758255005,
29.729799270629883,
20.14010238647461,
-7.477103233337402,
-10.521903991699219,
1.8444840908050537,
-10.824426651000977,
0.5342847108840942,
10.97... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
-0.5997419953346252,
0.12465599924325943,
-5.729347229003906,
0.3796769976615906,
-0.24041900038719177,
-5.374513149261475,
0.7189319729804993,
0.2260340005159378,
-2.071523904800415,
-2.1926701068878174,
-0.31640899181365967,
5.604215145111084,
-1.2482290267944336,
0.664218008518219,
5.... | [
-1732960.75
] | [
-123.74260711669922,
44.053619384765625,
-45.50343704223633,
125.22509002685547,
-41.6224479675293,
49.615848541259766,
50.301422119140625,
22.35748291015625,
2.488354206085205,
8.558781623840332,
22.57889747619629,
34.9485969543457,
6.280387878417969,
-16.99761390686035,
-13.29051494598... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
4.1451897621154785,
-1.5869810581207275,
-3.3023478984832764,
4.310351848602295,
-0.46715399622917175,
-3.670490026473999,
1.4688949584960938,
1.4580310583114624,
-2.2186529636383057,
-3.5792601108551025,
1.2120980024337769,
4.4809041023254395,
-2.658215045928955,
2.10874605178833,
4.970... | [
-1732950.875
] | [
15.741327285766602,
114.67562103271484,
-34.180450439453125,
-12.589614868164062,
-82.59027862548828,
30.082080841064453,
53.47858428955078,
-7.326568126678467,
8.113611221313477,
6.6638994216918945,
5.454740047454834,
-16.22245979309082,
1.565756916999817,
-17.751420974731445,
8.5959043... |
[H:40][C:20]1=[C:19]([C:15](=[O:2])[N:21]([C:16](=[O:3])[N:23]1[C@:28]2([C@:30]([C@:31]([C@@:29]([O:8]2)([H:53])[C:27]([H:50])([H:51])[O:14][P:34](=[O:6])([O:12][H:38])[O:13][H:39])([H:55])[O:10][H:36])([H:54])[O:9][H:35])[H:52])[H:41])[C:7]#[N:1].[H:58][C@@:33]([C:18](=[O:5])[N:22]([H:42])[C:26]([H:47])([H:48])[H:49])... | [
-1.598436951637268,
5.632597923278809,
1.2837460041046143,
-1.691195011138916,
2.4161269664764404,
-0.7203620076179504,
1.145421028137207,
-0.34568700194358826,
1.0359859466552734,
-4.452213764190674,
2.884237051010132,
-3.565725088119507,
-3.0213561058044434,
-2.326392889022827,
-4.3565... | [
-1344294.625
] | [
17.213130950927734,
-38.41225051879883,
-3.2297592163085938,
-6.518710613250732,
19.703582763671875,
0.36619576811790466,
25.796463012695312,
-2.7975380420684814,
22.91082763671875,
0.6367028951644897,
4.040961265563965,
2.9639549255371094,
2.5260894298553467,
11.997771263122559,
7.20737... |
[H:40][C:20]1=[C:19]([C:15](=[O:2])[N:21]([C:16](=[O:3])[N:23]1[C@:28]2([C@:30]([C@:31]([C@@:29]([O:8]2)([H:53])[C:27]([H:50])([H:51])[O:14][P:34](=[O:6])([O:12][H:38])[O:13][H:39])([H:55])[O:10][H:36])([H:54])[O:9][H:35])[H:52])[H:41])[C:7]#[N:1].[H:58][C@@:33]([C:18](=[O:5])[N:22]([H:42])[C:26]([H:47])([H:48])[H:49])... | [
-6.905681133270264,
5.400547027587891,
-1.7711869478225708,
-7.16410493850708,
2.3133809566497803,
-3.8433709144592285,
-4.414046764373779,
-0.6801109910011292,
-2.2370479106903076,
6.653318881988525,
2.6124188899993896,
-0.1952189952135086,
4.187097072601318,
-0.8505880236625671,
2.9860... | [
-1344288.75
] | [
15.907026290893555,
-38.47812271118164,
-4.053606033325195,
1.816955327987671,
14.437352180480957,
5.6557793617248535,
20.2063045501709,
1.7470072507858276,
17.592187881469727,
1.3705636262893677,
1.6265480518341064,
-4.889735221862793,
-1.7919167280197144,
4.5614800453186035,
-9.4877910... |
[H:40][C:20]1=[C:19]([C:15](=[O:2])[N:21]([C:16](=[O:3])[N:23]1[C@:28]2([C@:30]([C@:31]([C@@:29]([O:8]2)([H:53])[C:27]([H:50])([H:51])[O:14][P:34](=[O:6])([O:12][H:38])[O:13][H:39])([H:55])[O:10][H:36])([H:54])[O:9][H:35])[H:52])[H:41])[C:7]#[N:1].[H:58][C@@:33]([C:18](=[O:5])[N:22]([H:42])[C:26]([H:47])([H:48])[H:49])... | [
0.617231011390686,
-4.61558198928833,
-7.395707130432129,
-1.1041829586029053,
-1.3704969882965088,
-8.091707229614258,
-0.4403179883956909,
1.3058340549468994,
-4.69706916809082,
-3.328810930252075,
-2.7384040355682373,
4.527703762054443,
1.155385971069336,
0.8691290020942688,
4.7174510... | [
-1344300.875
] | [
-8.031972885131836,
38.259979248046875,
16.708396911621094,
5.4501142501831055,
-13.949779510498047,
1.7320802211761475,
12.052087783813477,
-4.751845836639404,
23.063215255737305,
-3.683283567428589,
1.7009227275848389,
1.1894413232803345,
0.2168024778366089,
-5.957024097442627,
-2.6515... |
[H:40][C:20]1=[C:19]([C:15](=[O:2])[N:21]([C:16](=[O:3])[N:23]1[C@:28]2([C@:30]([C@:31]([C@@:29]([O:8]2)([H:53])[C:27]([H:50])([H:51])[O:14][P:34](=[O:6])([O:12][H:38])[O:13][H:39])([H:55])[O:10][H:36])([H:54])[O:9][H:35])[H:52])[H:41])[C:7]#[N:1].[H:58][C@@:33]([C:18](=[O:5])[N:22]([H:42])[C:26]([H:47])([H:48])[H:49])... | [
1.5875459909439087,
-5.706531047821045,
-1.4980030059814453,
-0.1379469931125641,
-2.4142370223999023,
-2.1633169651031494,
0.5654529929161072,
0.18667800724506378,
1.2775189876556396,
-1.5797619819641113,
-2.364703893661499,
-5.498629093170166,
-2.676171064376831,
2.825463056564331,
-3.... | [
-1344301.75
] | [
-8.262393951416016,
38.725399017333984,
16.286705017089844,
3.90340256690979,
-16.173696517944336,
-4.246485710144043,
13.42496109008789,
-4.679266452789307,
23.38121223449707,
3.385768175125122,
-3.8580522537231445,
2.280683755874634,
0.8746023178100586,
-7.2899250984191895,
2.463378429... |
[H:44][c:19]1[c:15]([c:17]([c:21]([c:24]2[c:23]1[c:20]([c:16]([c:18]([c:22]2[H:47])[C:33]([F:7])([F:8])[P:37](=[O:4])([O:11][H:40])[O:12][H:41])[H:43])[H:45])[H:46])[C:32]([F:5])([F:6])[P:36](=[O:3])([O:9][H:38])[O:10][H:39])[H:42].[H:65][C@@:35]([C:14](=[O:2])[N:25]([H:48])[C:28]([H:53])([H:54])[H:55])([C@:34]([H:64])... | [
1.0859830379486084,
-3.3442978858947754,
4.12239408493042,
-3.3175580501556396,
-1.769279956817627,
4.362115859985352,
-1.914870023727417,
-3.2171990871429443,
-0.7999780178070068,
3.352750062942505,
4.5000810623168945,
-5.905817985534668,
0.7834669947624207,
-4.075686931610107,
-3.15961... | [
-1638317.125
] | [
0.4768364131450653,
-5.374448299407959,
-3.6228017807006836,
12.18903636932373,
-0.5083448886871338,
-6.421841144561768,
11.755654335021973,
26.223955154418945,
-17.787193298339844,
-29.539979934692383,
-10.67128849029541,
6.87536096572876,
-1.4592808485031128,
-1.9523476362228394,
6.977... |
[H:36][c:13]1[c:14]([c:16]([c:21]([c:17]([c:15]1[H:38])[H:40])[C:12]2=[C:11]([C:7](=[O:1])[c:22]3[c:19]([c:24]([c:27]4[c:23]([c:18]([c:20]([c:25]([c:28]4[c:26]3[O:6]2)[H:46])[H:43])[H:41])[H:44])[H:45])[H:42])[H:35])[H:39])[H:37].[H:57][C@@:34]([C:10](=[O:4])[N:29]([H:47])[C:32]([H:52])([H:53])[H:54])([C:33]([H:55])([H... | [
-0.17484800517559052,
-2.4632320404052734,
-1.1053110361099243,
-2.582629919052124,
0.1831520050764084,
4.937457084655762,
2.9986119270324707,
-1.3959629535675049,
1.0640150308609009,
1.6125260591506958,
0.1428149938583374,
5.2909932136535645,
2.1952428817749023,
-3.0476739406585693,
2.3... | [
-982476.0625
] | [
-5.204558849334717,
-2.214423656463623,
-0.806474506855011,
-8.60986614227295,
7.038504600524902,
0.2204868197441101,
-9.536345481872559,
9.20337963104248,
-9.023216247558594,
-8.312158584594727,
3.2213456630706787,
-2.93609881401062,
-11.924395561218262,
-4.298322677612305,
5.4651679992... |
[H:36][c:13]1[c:14]([c:16]([c:21]([c:17]([c:15]1[H:38])[H:40])[C:12]2=[C:11]([C:7](=[O:1])[c:22]3[c:19]([c:24]([c:27]4[c:23]([c:18]([c:20]([c:25]([c:28]4[c:26]3[O:6]2)[H:46])[H:43])[H:41])[H:44])[H:45])[H:42])[H:35])[H:39])[H:37].[H:57][C@@:34]([C:10](=[O:4])[N:29]([H:47])[C:32]([H:52])([H:53])[H:54])([C:33]([H:55])([H... | [
3.1060709953308105,
-4.96514892578125,
2.070488929748535,
-5.285505771636963,
2.765336036682129,
0.3388490080833435,
-1.1069660186767578,
2.6502161026000977,
-3.3500189781188965,
-1.0286760330200195,
1.7842930555343628,
1.4607399702072144,
-3.318869113922119,
2.6705610752105713,
-3.30246... | [
-982472.1875
] | [
-5.24938440322876,
-8.922865867614746,
1.239296793937683,
3.1877918243408203,
9.595017433166504,
11.843207359313965,
13.56457233428955,
-1.1983931064605713,
9.457097053527832,
-0.10271818935871124,
2.6387791633605957,
-11.015487670898438,
-14.16929817199707,
0.45065587759017944,
13.40084... |
[H:40][c:12]1[c:13]([c:20]([c:28]([c:21]([c:14]1[H:42])[H:49])[C:37]([H:63])([H:64])[C@@:38]([H:65])([C:11](=[O:3])[N:31]([H:53])[C:36]([H:60])([H:61])[H:62])[N:32]([H:54])[C:10](=[O:2])[C:35]([H:57])([H:58])[H:59])[H:48])[H:41].[H:43][c:15]1[c:18]([c:27]([c:19]([c:24]([c:25]1[C:9](=[O:1])[N:30]([H:52])[c:26]2[c:16]([c... | [
0.2532539963722229,
-2.743540048599243,
-1.8472779989242554,
-3.784924030303955,
7.744582176208496,
-0.2783440053462982,
-0.20977699756622314,
4.5186309814453125,
1.2320430278778076,
4.9786458015441895,
0.6917229890823364,
-5.605861186981201,
0.1908009946346283,
-8.136605262756348,
3.973... | [
-1648493.375
] | [
13.72973346710205,
2.9036381244659424,
9.405133247375488,
-6.3595476150512695,
3.0391762256622314,
-0.5818408727645874,
-7.488044738769531,
-5.818090915679932,
-10.836606979370117,
-7.561148166656494,
2.2801904678344727,
31.95863914489746,
-0.7122669816017151,
16.922683715820312,
-40.530... |
[H:43][c:14]1[c:17]([c:25]([c:31]([c:26]([c:18]1[H:47])[H:55])[C@@:38]([H:67])([C:11](=[O:2])[N:32]([H:56])[C:13]2=[N:6][c:27]3[c:19]([c:15]([c:16]([c:22]([c:29]3[S:9]2)[H:51])[H:45])[H:44])[H:48])[S:40](=[O:4])(=[O:5])[O:8][H:42])[H:54])[H:46].[H:52][c:23]1[c:20]([c:28]([c:21]([c:24]([c:30]1[C:37]([H:65])([H:66])[C@@:... | [
-2.284914970397949,
-4.770514011383057,
-0.266961008310318,
-0.2686690092086792,
1.824705958366394,
-4.202546119689941,
0.6114640235900879,
-4.0267839431762695,
2.812501907348633,
-1.5198019742965698,
-0.20420700311660767,
-6.244645118713379,
0.9389879703521729,
-0.09271200001239777,
-6.... | [
-1623877
] | [
-0.06728111207485199,
-5.473907470703125,
-4.183342933654785,
-12.192302703857422,
-12.507448196411133,
8.332693099975586,
-5.112651824951172,
-1.212500810623169,
-9.165504455566406,
35.648399353027344,
-16.977005004882812,
51.298614501953125,
-27.306255340576172,
-14.94306468963623,
41.... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
-1.9861489534378052,
3.5875890254974365,
3.159313917160034,
-2.807279109954834,
3.539705991744995,
0.370602011680603,
0.5613980293273926,
-3.2887930870056152,
-4.404787063598633,
-1.6547770500183105,
2.6800429821014404,
2.382672071456909,
-2.3758509159088135,
2.5524959564208984,
1.090754... | [
-1584978.625
] | [
14.409750938415527,
-25.046916961669922,
-13.000081062316895,
12.04343318939209,
13.994394302368164,
36.98027038574219,
-4.183887481689453,
-7.973416805267334,
16.655736923217773,
10.618465423583984,
19.478269577026367,
51.85408020019531,
-1.880655288696289,
-11.237454414367676,
-42.3565... |
[H:37][C@@:21]([C:10](=[O:2])[N:13]([H:23])[C:18]([H:28])([H:29])[H:30])([C:20]([H:34])([H:35])[H:36])[N:15]([H:24])[C:9](=[O:1])[C:16]([H:25])([H:26])[H:27].[H:31][C:19]([H:32])([H:33])[N:14]1[C:12](=[N:7][N:6]=[C:11]1[S:8][H:22])[C:17]([F:3])([F:4])[F:5] | [
4.204363822937012,
0.565854012966156,
-0.7832689881324768,
-0.7065489888191223,
2.7966079711914062,
-2.1697120666503906,
-0.458730012178421,
-3.404633045196533,
4.454071998596191,
1.1173290014266968,
-2.6273880004882812,
3.1096770763397217,
-0.3527440130710602,
-1.245561957359314,
4.0122... | [
-949252.0625
] | [
7.832441806793213,
-1.7745670080184937,
5.91570520401001,
6.542474746704102,
-8.748722076416016,
-0.3842107653617859,
8.066014289855957,
17.40369415283203,
-9.792876243591309,
-37.899147033691406,
3.8291537761688232,
11.524578094482422,
5.2239603996276855,
-19.800710678100586,
-2.2148611... |
[H:37][C@@:21]([C:10](=[O:2])[N:13]([H:23])[C:18]([H:28])([H:29])[H:30])([C:20]([H:34])([H:35])[H:36])[N:15]([H:24])[C:9](=[O:1])[C:16]([H:25])([H:26])[H:27].[H:31][C:19]([H:32])([H:33])[N:14]1[C:12](=[N:7][N:6]=[C:11]1[S:8][H:22])[C:17]([F:3])([F:4])[F:5] | [
-0.42952901124954224,
0.05233599990606308,
4.227458953857422,
-2.0861148834228516,
-2.8180201053619385,
-0.26842200756073,
4.319145202636719,
2.918752908706665,
-0.9419440031051636,
2.9716529846191406,
2.3133270740509033,
0.7061439752578735,
3.6605589389801025,
0.8194469809532166,
-0.765... | [
-949252.4375
] | [
5.890249252319336,
2.6278445720672607,
6.554315090179443,
0.016333498060703278,
8.966270446777344,
5.605902671813965,
-11.402896881103516,
-16.610273361206055,
9.018009185791016,
9.36924934387207,
-5.076789379119873,
-37.58189392089844,
-0.05681031569838524,
19.750934600830078,
4.0293498... |
[H:43][c:14]1[c:17]([c:25]([c:31]([c:26]([c:18]1[H:47])[H:55])[C@@:38]([H:67])([C:11](=[O:2])[N:32]([H:56])[C:13]2=[N:6][c:27]3[c:19]([c:15]([c:16]([c:22]([c:29]3[S:9]2)[H:51])[H:45])[H:44])[H:48])[S:40](=[O:4])(=[O:5])[O:8][H:42])[H:54])[H:46].[H:52][c:23]1[c:20]([c:28]([c:21]([c:24]([c:30]1[C:37]([H:65])([H:66])[C@@:... | [
-0.6849679946899414,
5.081678867340088,
-5.005621910095215,
0.3125070035457611,
-3.1524670124053955,
-1.4274510145187378,
2.980458974838257,
4.043063163757324,
-2.3104310035705566,
-0.91081702709198,
-5.213397026062012,
-3.4635860919952393,
1.5481430292129517,
-5.073379993438721,
-3.4503... | [
-1623874.5
] | [
1.9071998596191406,
-2.660428524017334,
-4.066196918487549,
-11.698847770690918,
-12.44700813293457,
8.41279411315918,
-10.482420921325684,
-1.5575498342514038,
4.335890769958496,
35.4968147277832,
-16.242130279541016,
50.82063674926758,
-27.55065155029297,
-15.040091514587402,
41.428760... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
2.557215929031372,
0.042054999619722366,
4.414172172546387,
3.80935001373291,
1.3944449424743652,
1.9692929983139038,
-3.8197059631347656,
1.0309410095214844,
-3.9518868923187256,
1.901250958442688,
0.27106401324272156,
3.328895092010498,
2.555056095123291,
1.0280059576034546,
2.16521096... | [
-1584959.875
] | [
-45.79955291748047,
11.424369812011719,
-56.50486755371094,
-35.96297073364258,
-63.203304290771484,
71.94810485839844,
13.272411346435547,
39.34477233886719,
18.956626892089844,
55.12980651855469,
-46.138893127441406,
31.994094848632812,
-14.263096809387207,
9.379311561584473,
54.055240... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
1.927325963973999,
2.4306139945983887,
3.4369349479675293,
1.9419649839401245,
3.5301859378814697,
0.8695679903030396,
-2.270751953125,
-0.9899049997329712,
-5.566412925720215,
1.1732059717178345,
1.9498080015182495,
2.5954749584198,
1.0683269500732422,
2.645081043243408,
1.3034640550613... | [
-1584978.375
] | [
-22.159730911254883,
-15.676355361938477,
14.098301887512207,
-7.427890300750732,
-43.854034423828125,
67.72929382324219,
3.0716476440429688,
14.003823280334473,
-1.8704832792282104,
25.974002838134766,
-8.713619232177734,
10.139082908630371,
3.462691068649292,
8.919282913208008,
11.4241... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
0.9257180094718933,
2.802203893661499,
3.9788429737091064,
0.24814599752426147,
3.9571399688720703,
1.4088859558105469,
-1.8557219505310059,
-3.012592077255249,
-4.670337200164795,
0.5634409785270691,
2.1109321117401123,
3.000370979309082,
0.08554200083017349,
2.6964190006256104,
1.73194... | [
-1584970.5
] | [
-20.154268264770508,
-19.55960464477539,
-34.86568069458008,
-14.289987564086914,
-54.84145736694336,
9.312419891357422,
17.835792541503906,
3.969089984893799,
27.35856056213379,
40.42416763305664,
-0.5678849220275879,
52.83567810058594,
-6.516646385192871,
1.0550700426101685,
1.28197336... |
[H:25][C:13]1=[C:14]([C:8](=[O:1])[N:16]([C:9](=[O:2])[N:17]1[H:29])[H:28])[N+:20](=[O:7])[O-:6].[H:40][C@@:24]([C:12](=[O:5])[N:18]([H:30])[C:22]([H:35])([H:36])[H:37])([C:23]([H:38])([H:39])[C:11](=[O:4])[N:15]([H:26])[H:27])[N:19]([H:31])[C:10](=[O:3])[C:21]([H:32])([H:33])[H:34] | [
3.986556053161621,
0.6878889799118042,
-0.79100102186203,
1.3139259815216064,
-2.333224058151245,
-2.5451419353485107,
0.5521129965782166,
1.0968090295791626,
4.185429096221924,
0.6148359775543213,
0.03397199884057045,
-0.12747499346733093,
-2.142659902572632,
-1.3537310361862183,
1.8107... | [
-805714.625
] | [
8.568941116333008,
3.883544921875,
-15.145830154418945,
-11.314038276672363,
-12.886007308959961,
-2.5861666202545166,
1.8016961812973022,
-1.8851945400238037,
-3.4219746589660645,
25.776870727539062,
7.035403728485107,
21.87188720703125,
-6.186568260192871,
15.539366722106934,
-1.652057... |
[H:25][C:13]1=[C:14]([C:8](=[O:1])[N:16]([C:9](=[O:2])[N:17]1[H:29])[H:28])[N+:20](=[O:7])[O-:6].[H:40][C@@:24]([C:12](=[O:5])[N:18]([H:30])[C:22]([H:35])([H:36])[H:37])([C:23]([H:38])([H:39])[C:11](=[O:4])[N:15]([H:26])[H:27])[N:19]([H:31])[C:10](=[O:3])[C:21]([H:32])([H:33])[H:34] | [
-1.220432996749878,
0.2819550037384033,
-3.9576399326324463,
-2.5990490913391113,
-2.646207094192505,
-0.9750509858131409,
4.2403950691223145,
0.8572419881820679,
-0.9115189909934998,
-0.08946499973535538,
-0.2982810139656067,
-0.648930013179779,
1.996772050857544,
-1.4875019788742065,
2... | [
-805711.75
] | [
-15.828034400939941,
4.698559761047363,
-6.8439435958862305,
-1.5600945949554443,
-12.02296257019043,
11.923215866088867,
-3.15614914894104,
-1.7639005184173584,
-1.3645539283752441,
19.242977142333984,
6.747862339019775,
-27.670917510986328,
-0.5529767870903015,
11.027373313903809,
-6.7... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
1.8644249439239502,
1.4476850032806396,
4.651824951171875,
2.9244470596313477,
2.5824429988861084,
2.059014081954956,
-0.8103629946708679,
0.959962010383606,
-5.262967109680176,
1.2731640338897705,
1.4282540082931519,
3.535181999206543,
1.6950089931488037,
2.2763969898223877,
2.405657052... | [
-1584947.375
] | [
-35.2592658996582,
6.865871906280518,
-61.00987243652344,
-34.11589431762695,
-7.761158466339111,
22.739587783813477,
17.871410369873047,
12.909212112426758,
1.7260680198669434,
41.614830017089844,
-14.718899726867676,
95.63933563232422,
18.034147262573242,
-34.18669128417969,
-14.609378... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
1.6122130155563354,
1.4898810386657715,
4.930224895477295,
3.2128989696502686,
2.2540130615234375,
2.6005020141601562,
-0.22023999691009521,
0.08165799826383591,
-5.0942769050598145,
1.4211900234222412,
1.1322180032730103,
3.7825379371643066,
1.9711469411849976,
1.792502999305725,
2.6754... | [
-1584968.875
] | [
11.227203369140625,
-14.401439666748047,
-2.566441535949707,
-39.53266143798828,
-14.850995063781738,
51.64440155029297,
56.83522033691406,
-26.896085739135742,
-1.1032973527908325,
-45.013187408447266,
-7.984854221343994,
78.45601654052734,
81.7339096069336,
22.32322120666504,
-56.81956... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
1.3362669944763184,
-2.8268609046936035,
-1.8621740341186523,
1.6688859462738037,
-2.1780529022216797,
-2.764338970184326,
0.23744900524616241,
0.5465149879455566,
-1.627979040145874,
-1.125128984451294,
1.749163031578064,
6.288916110992432,
-0.03477200120687485,
2.573983907699585,
6.302... | [
-1732977.5
] | [
11.69088363647461,
16.54485511779785,
-25.931987762451172,
-4.222932815551758,
-10.399271011352539,
28.732906341552734,
28.596097946166992,
27.087045669555664,
-20.967111587524414,
-14.893234252929688,
26.4502010345459,
-20.183618545532227,
16.654417037963867,
-17.992591857910156,
-67.23... |
[H:25][C:13]1=[C:14]([C:8](=[O:1])[N:16]([C:9](=[O:2])[N:17]1[H:29])[H:28])[N+:20](=[O:7])[O-:6].[H:40][C@@:24]([C:12](=[O:5])[N:18]([H:30])[C:22]([H:35])([H:36])[H:37])([C:23]([H:38])([H:39])[C:11](=[O:4])[N:15]([H:26])[H:27])[N:19]([H:31])[C:10](=[O:3])[C:21]([H:32])([H:33])[H:34] | [
1.201267957687378,
1.9852540493011475,
-3.4527740478515625,
2.5379459857940674,
2.6557281017303467,
0.689283013343811,
-4.166380882263184,
-0.25430798530578613,
-1.2713700532913208,
0.19063900411128998,
0.38260701298713684,
-0.525393009185791,
-2.0037059783935547,
0.0036689999978989363,
... | [
-805712.3125
] | [
15.842320442199707,
2.1392436027526855,
-7.217211723327637,
1.3801723718643188,
2.233898401260376,
17.121253967285156,
3.5882530212402344,
1.9777265787124634,
0.22173549234867096,
-17.108510971069336,
10.223257064819336,
-29.379060745239258,
0.7598373889923096,
-5.166051864624023,
-11.68... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
2.7537200450897217,
0.9683529734611511,
4.410297870635986,
3.531085968017578,
2.045681953430176,
1.7671220302581787,
-0.6803330183029175,
-1.0497770309448242,
-4.90031099319458,
1.9856669902801514,
0.9949690103530884,
3.387407064437866,
2.3644649982452393,
1.5248780250549316,
2.135483026... | [
-1584990.25
] | [
-40.82999038696289,
20.738697052001953,
-66.58779907226562,
-28.351810455322266,
-48.64424133300781,
20.178083419799805,
-14.560152053833008,
6.193340301513672,
8.575499534606934,
29.81043815612793,
-75.38915252685547,
141.37937927246094,
11.691950798034668,
77.11221313476562,
-43.142738... |
[H:40][c:18]1[c:16]([c:20]([c:17]([c:19]([c:22]1[C:34]([H:61])([H:62])[C@@:35]([H:63])([C:10](=[O:3])[N:25]([H:45])[C:29]([H:50])([H:51])[H:52])[N:27]([H:46])[C:9](=[O:2])[C:28]([H:47])([H:48])[H:49])[H:41])[H:39])[O:7][H:36])[H:38].[H:37][C:12]1=[C:11]([c:21]2[c:14]([n:5][c:13]([n:6][c:15]2[N:26]3[C:32]([C:30]([S:8][C... | [
-1.5750110149383545,
4.174276828765869,
5.590123176574707,
7.147057056427002,
-3.199230909347534,
-3.8741118907928467,
2.4013140201568604,
-4.470434188842773,
-1.8636740446090698,
-1.684831976890564,
3.277906894683838,
4.8538899421691895,
-2.709968090057373,
0.3204819858074188,
1.0511219... | [
-1226958
] | [
-3.7043981552124023,
-30.318565368652344,
-26.327423095703125,
4.52205753326416,
3.2827985286712646,
-3.774259567260742,
5.406058311462402,
11.693523406982422,
-5.0611066818237305,
0.7790725827217102,
25.843225479125977,
18.942031860351562,
6.086386680603027,
-28.32938003540039,
15.79576... |
[H:40][c:18]1[c:16]([c:20]([c:17]([c:19]([c:22]1[C:34]([H:61])([H:62])[C@@:35]([H:63])([C:10](=[O:3])[N:25]([H:45])[C:29]([H:50])([H:51])[H:52])[N:27]([H:46])[C:9](=[O:2])[C:28]([H:47])([H:48])[H:49])[H:41])[H:39])[O:7][H:36])[H:38].[H:37][C:12]1=[C:11]([c:21]2[c:14]([n:5][c:13]([n:6][c:15]2[N:26]3[C:32]([C:30]([S:8][C... | [
-2.3964669704437256,
-3.7473220825195312,
5.7011399269104,
-2.673583984375,
4.403225898742676,
-6.3651838302612305,
-0.4420439898967743,
4.3060479164123535,
-3.154158115386963,
-1.8633439540863037,
-2.862394094467163,
5.162236213684082,
1.3226239681243896,
-0.03765999898314476,
2.6984219... | [
-1226959.5
] | [
18.14562225341797,
30.303590774536133,
-19.512107849121094,
2.828383684158325,
-4.6614909172058105,
8.777129173278809,
-5.183070659637451,
-14.673866271972656,
-10.9982271194458,
-11.954898834228516,
-25.134912490844727,
15.704999923706055,
-14.428500175476074,
28.48731803894043,
7.94436... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
1.424003005027771,
2.8020360469818115,
4.797911167144775,
2.680058002471924,
3.436516046524048,
2.3158578872680664,
-2.2484591007232666,
-1.2287249565124512,
-4.0875420570373535,
1.029871940612793,
2.2387750148773193,
3.7627029418945312,
1.5359480381011963,
2.747926950454712,
2.434312105... | [
-1584939.375
] | [
-25.054868698120117,
-31.75539207458496,
-33.717342376708984,
-49.329498291015625,
-26.285903930664062,
27.30276870727539,
-35.544612884521484,
-8.186436653137207,
7.742476940155029,
29.576778411865234,
36.17265701293945,
60.738746643066406,
56.156375885009766,
29.912006378173828,
71.125... |
[H:25][C:13]1=[C:14]([C:8](=[O:1])[N:16]([C:9](=[O:2])[N:17]1[H:29])[H:28])[N+:20](=[O:7])[O-:6].[H:40][C@@:24]([C:12](=[O:5])[N:18]([H:30])[C:22]([H:35])([H:36])[H:37])([C:23]([H:38])([H:39])[C:11](=[O:4])[N:15]([H:26])[H:27])[N:19]([H:31])[C:10](=[O:3])[C:21]([H:32])([H:33])[H:34] | [
3.3858420848846436,
1.8925360441207886,
1.6352280378341675,
-0.8917649984359741,
2.3771989345550537,
2.5205869674682617,
1.8514169454574585,
-0.1728139966726303,
-3.9120280742645264,
0.621828019618988,
0.1796949952840805,
0.34280499815940857,
-2.119610071182251,
-0.18223999440670013,
-2.... | [
-805714.8125
] | [
6.4879279136657715,
2.0676212310791016,
16.97983741760254,
-17.4307861328125,
1.5261030197143555,
-0.09419213980436325,
-0.0937877744436264,
2.3338725566864014,
3.8606252670288086,
30.876115798950195,
10.531037330627441,
-13.243498802185059,
4.896368980407715,
-16.019285202026367,
0.7340... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
-0.3500089943408966,
0.5970069766044617,
5.475224018096924,
-0.3398109972476959,
2.9486420154571533,
3.679682970046997,
0.17184500396251678,
0.23117999732494354,
-5.209001064300537,
-0.2667059898376465,
0.4787119925022125,
4.231560230255127,
-0.4738509953022003,
1.672876000404358,
3.3547... | [
-1584965.75
] | [
17.126327514648438,
-4.053227424621582,
-47.87551498413086,
7.310184478759766,
-67.7730712890625,
53.24186325073242,
-1.1580443382263184,
19.297115325927734,
-8.553603172302246,
-29.644559860229492,
5.994373798370361,
38.58789825439453,
-5.198693752288818,
55.1695671081543,
3.36651873588... |
[H:40][c:18]1[c:16]([c:20]([c:17]([c:19]([c:22]1[C:34]([H:61])([H:62])[C@@:35]([H:63])([C:10](=[O:3])[N:25]([H:45])[C:29]([H:50])([H:51])[H:52])[N:27]([H:46])[C:9](=[O:2])[C:28]([H:47])([H:48])[H:49])[H:41])[H:39])[O:7][H:36])[H:38].[H:37][C:12]1=[C:11]([c:21]2[c:14]([n:5][c:13]([n:6][c:15]2[N:26]3[C:32]([C:30]([S:8][C... | [
1.7568449974060059,
4.141790866851807,
-5.7804388999938965,
-7.1108479499816895,
-2.931565999984741,
4.2046098709106445,
-2.4871630668640137,
-4.552032947540283,
2.3588509559631348,
1.7891629934310913,
3.179049015045166,
-5.124556064605713,
2.6663150787353516,
0.037408001720905304,
-1.46... | [
-1226952.875
] | [
0.6329497694969177,
-34.27372360229492,
23.74717140197754,
-4.668801307678223,
4.046256065368652,
4.6938910484313965,
-4.886504173278809,
6.775960445404053,
-7.721078872680664,
0.3772903084754944,
26.94598388671875,
-18.240755081176758,
-17.01836395263672,
-23.75682830810547,
-15.5325069... |
[H:35][c:17]1[c:18]([c:20]([c:22]([c:21]([c:19]1[H:37])[H:39])[C:27]([H:43])([H:44])[N:24]2[C:15]3=[C:13]([C:11](=[C:14]2[C:6]4=[N:3][N:25]([C:16](=[C:12]4[H:33])[H:34])[C:29]([H:47])([H:48])[C:28]([H:45])([H:46])[C:2]#[N:1])[H:32])[N:23]5[C:7](=[N:4][N:5]=[C:8]5[C:26]([H:40])([H:41])[H:42])[C:9](=[C:10]3[H:31])[H:30])... | [
1.2196049690246582,
-2.123426914215088,
-1.7118879556655884,
0.9136729836463928,
-1.700693964958191,
-2.7882890701293945,
-0.716376006603241,
0.9572389721870422,
-1.5161950588226318,
1.7161539793014526,
4.128647804260254,
5.762441158294678,
2.489635944366455,
4.873966217041016,
4.9130988... | [
-1732968.625
] | [
-30.328630447387695,
45.354923248291016,
-113.21444702148438,
20.13133430480957,
-25.277132034301758,
79.17610168457031,
23.845752716064453,
-3.725123882293701,
16.40705108642578,
-5.606118202209473,
39.912506103515625,
13.81529426574707,
23.3135986328125,
-26.310340881347656,
0.33726173... |
[H:40][c:18]1[c:16]([c:20]([c:17]([c:19]([c:22]1[C:34]([H:61])([H:62])[C@@:35]([H:63])([C:10](=[O:3])[N:25]([H:45])[C:29]([H:50])([H:51])[H:52])[N:27]([H:46])[C:9](=[O:2])[C:28]([H:47])([H:48])[H:49])[H:41])[H:39])[O:7][H:36])[H:38].[H:37][C:12]1=[C:11]([c:21]2[c:14]([n:5][c:13]([n:6][c:15]2[N:26]3[C:32]([C:30]([S:8][C... | [
2.3566629886627197,
-4.353054046630859,
-5.210806846618652,
2.8284668922424316,
3.2937018871307373,
7.623365879058838,
0.6508809924125671,
4.595765113830566,
2.976644992828369,
1.8406039476394653,
-3.418760061264038,
-4.743070125579834,
-1.2992000579833984,
-0.3398509919643402,
-2.540416... | [
-1226960.25
] | [
-17.805068969726562,
32.386749267578125,
17.365318298339844,
0.827816903591156,
-3.6698741912841797,
6.023120403289795,
0.4604222774505615,
-11.907157897949219,
7.644562721252441,
11.899968147277832,
-26.91669464111328,
-13.912261962890625,
19.761293411254883,
25.39766502380371,
-0.90967... |
[H:28][c:10]1[c:12]([c:15]([c:13]([c:11]([c:14]1[C:9]2=[C:7]([N:16]([C:4](=[O:1])[C:5]3=[N:2][C:6](=[C:8]([C@@:17]23[H:32])[H:27])[H:25])[C:23]([H:45])([C:20]([H:39])([H:40])[H:41])[C:21]([H:42])([H:43])[H:44])[H:26])[H:29])[H:31])[C:22]([C:18]([H:33])([H:34])[H:35])([C:19]([H:36])([H:37])[H:38])[O:3][H:24])[H:30].[H:4... | [
0.17071600258350372,
1.922629952430725,
5.527782917022705,
1.7788219451904297,
3.132528066635132,
3.4035820960998535,
0.37310001254081726,
-1.0045729875564575,
-4.711802005767822,
0.09881799668073654,
1.6595499515533447,
4.31859016418457,
0.6037049889564514,
2.476254940032959,
3.23855400... | [
-1584981.25
] | [
6.8777546882629395,
14.53375244140625,
-34.69767379760742,
-90.13815307617188,
-26.927570343017578,
-20.85038185119629,
-16.903593063354492,
13.868672370910645,
10.30467700958252,
-34.971378326416016,
-50.12053680419922,
80.34779357910156,
63.7465934753418,
18.13985824584961,
-8.29275798... |
[H:26][c:10]1[c:14]2[c:15]([c:13]([c:12]([c:11]1[Br:3])[Br:4])[Br:5])[N:16]([N:7]=[N:6]2)[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-2.7752299308776855,
4.240349769592285,
-0.7629050016403198,
1.1544339656829834,
0.8755239844322205,
-3.3566689491271973,
2.7923150062561035,
-1.6677629947662354,
2.8205010890960693,
1.989428997039795,
-2.7065060138702393,
5.897439956665039,
-0.4429030120372772,
-4.996599197387695,
6.272... | [
-5478092.5
] | [
-7.708588600158691,
1.117833137512207,
-0.3251616060733795,
-0.3630675673484802,
4.427262783050537,
8.29499340057373,
-11.796797752380371,
-11.376480102539062,
-0.7768811583518982,
-9.69066333770752,
-7.3662943840026855,
-14.202764511108398,
0.14723628759384155,
2.5862152576446533,
-16.5... |
[H:26][c:10]1[c:14]2[c:15]([c:13]([c:12]([c:11]1[Br:3])[Br:4])[Br:5])[N:16]([N:7]=[N:6]2)[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-2.344489097595215,
3.7032010555267334,
1.0602890253067017,
-4.64368200302124,
-0.6387659907341003,
-0.277895987033844,
2.810641050338745,
-0.34164300560951233,
-2.2556509971618652,
5.396002769470215,
1.7490320205688477,
-2.2173149585723877,
8.056424140930176,
1.0450619459152222,
-0.2809... | [
-5478089.5
] | [
3.9984629154205322,
6.868573188781738,
-0.13435114920139313,
8.76541805267334,
2.7690367698669434,
-9.19407844543457,
13.361013412475586,
-6.457487106323242,
7.038145542144775,
2.094925880432129,
-14.20726490020752,
11.54097843170166,
-10.573671340942383,
-12.139764785766602,
3.870588541... |
[H:26][c:10]1[c:14]2[c:15]([c:13]([c:12]([c:11]1[Br:3])[Br:4])[Br:5])[N:16]([N:7]=[N:6]2)[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-1.5962929725646973,
3.0572071075439453,
-2.5667951107025146,
-2.495439052581787,
-0.9597409963607788,
-0.6191530227661133,
5.5213541984558105,
0.07533100247383118,
0.18948499858379364,
4.78584623336792,
-1.0359840393066406,
3.275023937225342,
2.380441904067993,
-3.352315902709961,
3.647... | [
-5478103
] | [
1.6541860103607178,
-6.278988838195801,
-5.753284454345703,
8.430978775024414,
-1.1814074516296387,
-0.13582393527030945,
-11.964605331420898,
-10.412334442138672,
-0.5432281494140625,
-9.563581466674805,
-6.737964153289795,
-14.198637008666992,
0.5302825570106506,
2.5317041873931885,
-1... |
[H:26][c:10]1[c:14]2[c:15]([c:13]([c:12]([c:11]1[Br:3])[Br:4])[Br:5])[N:16]([N:7]=[N:6]2)[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C:24]([H:43])([H:44])[C:23]([H:42])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
3.60555100440979,
1.2442419528961182,
-0.8439540266990662,
2.371925115585327,
1.2262729406356812,
3.267194986343384,
-3.8024909496307373,
-2.1492838859558105,
-4.504134178161621,
-1.1418050527572632,
-0.12961900234222412,
-4.7566142082214355,
1.6471309661865234,
-0.8707000017166138,
-3.0... | [
-5478096.5
] | [
3.6154699325561523,
-4.340913772583008,
-3.4010236263275146,
-4.386563301086426,
-0.31230613589286804,
-9.670430183410645,
11.115477561950684,
-5.915411472320557,
9.107878684997559,
1.8238686323165894,
-14.482087135314941,
11.059075355529785,
-10.152543067932129,
-11.767810821533203,
7.0... |
[H:26][C:10]1=[N:6][c:12]2[c:15]([c:14]([c:13]([c:11]([n:7]2)[Br:3])[Br:4])[Br:5])[N:16]1[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-2.868314027786255,
4.22189998626709,
-0.059932999312877655,
-1.2121390104293823,
2.4355618953704834,
3.16355299949646,
-1.7009199857711792,
-3.061084032058716,
-1.094115972518921,
-0.47076699137687683,
-2.6725199222564697,
-4.168759822845459,
2.833138942718506,
-3.1958839893341064,
-4.6... | [
-5478123
] | [
2.0845203399658203,
-6.838294506072998,
2.946960926055908,
0.6429830193519592,
-1.1016075611114502,
-9.064981460571289,
13.412111282348633,
-3.2353572845458984,
3.4501047134399414,
11.888526916503906,
-4.557199001312256,
12.493659973144531,
-3.5721471309661865,
-3.014951229095459,
17.940... |
[H:40][C:19]1=[C:20]([S:11][C:17](=[C:18]1[H:39])[Br:7])[C:21]2=[C:22]([N:25]([C:13](=[O:2])[N:23]([C:12]2=[O:1])[H:42])[C@:31]3([C:32]([C@:34]([C@@:33]([O:9]3)([H:58])[C:29]([H:51])([H:52])[O:8][H:37])([H:59])[O:10][H:38])([H:56])[H:57])[H:55])[H:41].[H:62][C@@:36]([C:16](=[O:5])[N:24]([H:43])[C:28]([H:48])([H:49])[H:... | [
-6.19970178604126,
1.6888469457626343,
2.6067700386047363,
-3.7326440811157227,
3.7420060634613037,
5.536034107208252,
1.5652960538864136,
-3.3652570247650146,
-5.806612014770508,
2.801326036453247,
0.026009999215602875,
0.0914200022816658,
2.8396780490875244,
0.8662539720535278,
-5.0370... | [
-2939506.25
] | [
-4.3389997482299805,
-17.37333106994629,
-17.939212799072266,
19.974937438964844,
6.495214939117432,
7.94128942489624,
-7.615833759307861,
3.4030003547668457,
-3.960129976272583,
0.901579737663269,
-5.568755626678467,
-19.30712127685547,
-8.738253593444824,
-7.0391154289245605,
2.4363665... |
[H:40][C:19]1=[C:20]([S:11][C:17](=[C:18]1[H:39])[Br:7])[C:21]2=[C:22]([N:25]([C:13](=[O:2])[N:23]([C:12]2=[O:1])[H:42])[C@:31]3([C:32]([C@:34]([C@@:33]([O:9]3)([H:58])[C:29]([H:51])([H:52])[O:8][H:37])([H:59])[O:10][H:38])([H:56])[H:57])[H:55])[H:41].[H:62][C@@:36]([C:16](=[O:5])[N:24]([H:43])[C:28]([H:48])([H:49])[H:... | [
-7.143726825714111,
-2.5793280601501465,
-2.491853952407837,
-4.736221790313721,
-0.46296700835227966,
0.4398210048675537,
2.4378910064697266,
6.376072883605957,
1.4774609804153442,
3.1430070400238037,
-0.4545789957046509,
3.1852331161499023,
3.1257131099700928,
4.647240161895752,
5.0352... | [
-2939495.5
] | [
-4.83566427230835,
-18.469404220581055,
-16.89811897277832,
20.92818260192871,
4.368082046508789,
7.2232842445373535,
-2.5572681427001953,
-1.4766732454299927,
6.523187160491943,
-1.7219971418380737,
20.250621795654297,
-7.478038787841797,
-0.36665111780166626,
-7.498732566833496,
-11.03... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
-4.156068801879883,
-0.5125259757041931,
-2.667891025543213,
-2.9080729484558105,
2.801845073699951,
0.21275299787521362,
2.7564868927001953,
-1.1123570203781128,
6.456275939941406,
0.6001449823379517,
2.3070859909057617,
-4.939129829406738,
-0.001601999974809587,
-1.6264950037002563,
3.... | [
-1294154.625
] | [
18.083593368530273,
32.31305694580078,
14.744640350341797,
-30.33328628540039,
-4.543556213378906,
-16.40471076965332,
-5.276386737823486,
2.255033254623413,
-9.858410835266113,
-30.504356384277344,
-5.7584428787231445,
26.37468719482422,
3.4245314598083496,
12.916690826416016,
-0.173791... |
[H:26][C:10]1=[N:6][c:12]2[c:15]([c:14]([c:13]([c:11]([n:7]2)[Br:3])[Br:4])[Br:5])[N:16]1[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-2.2748019695281982,
-2.342813014984131,
-2.0629050731658936,
1.9470549821853638,
-0.8219180107116699,
-1.1728500127792358,
-3.504930019378662,
-1.440425992012024,
5.398446083068848,
-2.2552759647369385,
-1.0303200483322144,
2.3268520832061768,
1.0412180423736572,
-1.5422799587249756,
1.... | [
-5478121
] | [
-1.5176504850387573,
-2.59238862991333,
2.756950855255127,
-7.837869167327881,
-0.320260614156723,
5.751833438873291,
14.303620338439941,
-3.1254827976226807,
3.3381857872009277,
10.91995906829834,
-4.65700626373291,
12.10595417022705,
-1.8322216272354126,
-1.8813406229019165,
13.1131458... |
[H:40][C:19]1=[C:20]([S:11][C:17](=[C:18]1[H:39])[Br:7])[C:21]2=[C:22]([N:25]([C:13](=[O:2])[N:23]([C:12]2=[O:1])[H:42])[C@:31]3([C:32]([C@:34]([C@@:33]([O:9]3)([H:58])[C:29]([H:51])([H:52])[O:8][H:37])([H:59])[O:10][H:38])([H:56])[H:57])[H:55])[H:41].[H:62][C@@:36]([C:16](=[O:5])[N:24]([H:43])[C:28]([H:48])([H:49])[H:... | [
5.485158920288086,
-5.620419979095459,
-1.69228196144104,
4.361289024353027,
-1.4673579931259155,
-1.1398520469665527,
-2.11189603805542,
4.111896991729736,
5.842666149139404,
-2.2627201080322266,
1.8897570371627808,
-0.8163759708404541,
-1.2998290061950684,
7.054102897644043,
3.12345910... | [
-2939491.5
] | [
-4.469482898712158,
-27.48411750793457,
-6.416458606719971,
-16.946094512939453,
14.702138900756836,
5.657944679260254,
0.9533360600471497,
-3.1273622512817383,
8.982857704162598,
-6.042332172393799,
-15.758013725280762,
8.285078048706055,
1.699135661125183,
-7.9440083503723145,
-4.46232... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
-1.7333389520645142,
-4.0050787925720215,
2.5674378871917725,
-0.5037379860877991,
-0.6963319778442383,
5.457059860229492,
-0.6785629987716675,
2.742147922515869,
-5.616452217102051,
3.0309081077575684,
-1.1437760591506958,
0.3089100122451782,
0.6284909844398499,
0.7743039727210999,
-0.7... | [
-1294158.25
] | [
18.11465835571289,
33.035884857177734,
14.9513578414917,
-32.68202209472656,
-4.450265407562256,
-17.749160766601562,
-4.073061466217041,
-3.377702236175537,
-4.765164852142334,
-33.769432067871094,
-5.921927452087402,
25.155786514282227,
-10.23836898803711,
3.0499424934387207,
4.3078827... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
-1.6560659408569336,
0.6815969944000244,
-3.0611660480499268,
-0.4147079885005951,
3.9550390243530273,
-0.17412500083446503,
-0.4990159869194031,
-1.4057379961013794,
6.668466091156006,
3.055711030960083,
3.5575339794158936,
-5.375455856323242,
-2.5005390644073486,
-3.778752088546753,
3.... | [
-1294159.875
] | [
17.13006019592285,
31.606760025024414,
14.609479904174805,
-32.202552795410156,
-1.1452031135559082,
-17.35591697692871,
-8.467265129089355,
-0.7584025263786316,
-1.7875932455062866,
-30.19300079345703,
-5.7950897216796875,
26.960420608520508,
7.167998790740967,
9.93303108215332,
0.36698... |
[H:26][C:10]1=[N:6][c:12]2[c:15]([c:14]([c:13]([c:11]([n:7]2)[Br:3])[Br:4])[Br:5])[N:16]1[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C@@:24]([H:44])([C:22]([H:39])([H:40])[H:41])[C:23]([H:42])([H:43])[C:21]([H:36])([H:37])[H:38])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
-2.043881893157959,
5.253159999847412,
1.116366982460022,
-3.978393077850342,
0.8981099724769592,
-0.5461710095405579,
1.3024790287017822,
-3.413116931915283,
1.5259000062942505,
2.5530738830566406,
-3.0349628925323486,
-1.5380560159683228,
5.862435817718506,
-3.5261549949645996,
-2.0203... | [
-5478114
] | [
4.6101603507995605,
7.211526870727539,
1.4361906051635742,
8.34153938293457,
1.5888175964355469,
-9.366106986999512,
14.230812072753906,
-3.2257771492004395,
3.677747964859009,
12.185707092285156,
-4.508899688720703,
12.558947563171387,
-3.3995330333709717,
-3.0319061279296875,
17.666797... |
[H:40][C:19]1=[C:20]([S:11][C:17](=[C:18]1[H:39])[Br:7])[C:21]2=[C:22]([N:25]([C:13](=[O:2])[N:23]([C:12]2=[O:1])[H:42])[C@:31]3([C:32]([C@:34]([C@@:33]([O:9]3)([H:58])[C:29]([H:51])([H:52])[O:8][H:37])([H:59])[O:10][H:38])([H:56])[H:57])[H:55])[H:41].[H:62][C@@:36]([C:16](=[O:5])[N:24]([H:43])[C:28]([H:48])([H:49])[H:... | [
6.659811019897461,
0.9203159809112549,
-1.0591059923171997,
5.466279983520508,
5.063206195831299,
-0.557919979095459,
-5.371300220489502,
-4.840364933013916,
0.7206379771232605,
-3.5052430629730225,
-0.20621100068092346,
0.020243000239133835,
-3.396580934524536,
-3.4931418895721436,
3.70... | [
-2939504
] | [
-5.2040181159973145,
-27.852598190307617,
-5.133401393890381,
-13.94288158416748,
15.767546653747559,
5.722077369689941,
5.259227752685547,
-9.011964797973633,
4.127542018890381,
3.4835236072540283,
-12.8907470703125,
2.5131638050079346,
0.8299063444137573,
4.513023853302002,
-11.8273468... |
[H:46][c:21]1[c:23]([c:27]([c:24]([c:22]([c:26]1[N:29]([H:51])[c:18]2[c:19]([c:20]([c:25]([c:17]([n:7]2)[C:10](=[O:1])[N:31]([H:53])[C:37]([H:62])([H:63])[C:12](=[O:3])[O:8][H:40])[O:9][H:41])[H:45])[H:44])[H:47])[H:49])[N+:33](=[O:6])[O-:5])[H:48].[H:42][C:14]1=[C:15]([N:34]([C:16](=[N+:28]1[H:50])[H:43])[H:55])[C:38]... | [
0.9946200251579285,
-1.546105980873108,
-1.744858980178833,
-5.150484085083008,
3.13332200050354,
-1.3487210273742676,
1.0396490097045898,
-5.440062046051025,
-4.985464096069336,
-4.122316837310791,
-0.9395989775657654,
1.0044130086898804,
6.070018768310547,
5.333562850952148,
5.32794094... | [
-1212618
] | [
-1.253206491470337,
11.939169883728027,
6.255885601043701,
-2.385012149810791,
-5.316941738128662,
-14.512325286865234,
23.422285079956055,
4.88972806930542,
24.88494300842285,
-2.441121816635132,
7.981692790985107,
-3.251370668411255,
-22.318147659301758,
-24.5905704498291,
-0.752761542... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
0.9928010106086731,
0.18683700263500214,
0.45093199610710144,
2.3463330268859863,
3.400723934173584,
3.349874973297119,
-6.33726692199707,
-1.9184190034866333,
-0.44367900490760803,
5.731666088104248,
3.0104548931121826,
-1.8800890445709229,
-2.372112989425659,
0.6280980110168457,
-1.917... | [
-1294153.375
] | [
17.725332260131836,
32.627811431884766,
14.69845199584961,
-34.16032028198242,
-0.26511162519454956,
-18.38747215270996,
8.38875961303711,
5.240567684173584,
0.27327483892440796,
-31.482656478881836,
-4.517934322357178,
27.516216278076172,
-6.603646278381348,
1.6016446352005005,
8.623599... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
-4.2378740310668945,
3.064379930496216,
2.0901410579681396,
-3.0022709369659424,
6.39566707611084,
4.961616039276123,
5.209467887878418,
-4.521803855895996,
-2.326117992401123,
0.4776209890842438,
5.9105682373046875,
-0.22315199673175812,
1.5288419723510742,
-2.8597168922424316,
0.581849... | [
-1294152.25
] | [
17.93269920349121,
32.84047317504883,
15.101632118225098,
-32.087318420410156,
-4.831681251525879,
-17.637466430664062,
-9.413818359375,
4.150819301605225,
3.7456517219543457,
-29.99837875366211,
-6.499945163726807,
27.41827392578125,
3.701042413711548,
4.198245048522949,
-8.624310493469... |
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@@:28]([H:56])([C:25]([H:52])([H:53])[H:54... | [
1.0068440437316895,
2.6203229427337646,
2.0726170539855957,
4.777001857757568,
2.9530749320983887,
0.20425400137901306,
-1.9292479753494263,
0.9418650269508362,
0.808974027633667,
-5.973128795623779,
-2.378351926803589,
1.0417059659957886,
-2.6979639530181885,
-2.2219700813293457,
-5.556... | [
-1385036.5
] | [
-0.10329568386077881,
0.46907997131347656,
3.378995895385742,
-2.3639590740203857,
-2.83321213722229,
0.45208242535591125,
15.68844985961914,
-4.561755180358887,
-23.48781967163086,
-1.7657657861709595,
-13.907827377319336,
-24.475608825683594,
2.3046300411224365,
-0.6560211181640625,
-2... |
[H:46][c:21]1[c:23]([c:27]([c:24]([c:22]([c:26]1[N:29]([H:51])[c:18]2[c:19]([c:20]([c:25]([c:17]([n:7]2)[C:10](=[O:1])[N:31]([H:53])[C:37]([H:62])([H:63])[C:12](=[O:3])[O:8][H:40])[O:9][H:41])[H:45])[H:44])[H:47])[H:49])[N+:33](=[O:6])[O-:5])[H:48].[H:42][C:14]1=[C:15]([N:34]([C:16](=[N+:28]1[H:50])[H:43])[H:55])[C:38]... | [
-0.05389900133013725,
-3.67202091217041,
-2.750662088394165,
-4.786273002624512,
0.9377809762954712,
2.518627882003784,
0.0763930007815361,
-7.455477237701416,
-6.107773780822754,
-0.21455399692058563,
2.0485169887542725,
1.7809330224990845,
5.046276092529297,
3.253664970397949,
4.236260... | [
-1212580.375
] | [
13.994342803955078,
5.151970386505127,
12.698957443237305,
2.407062530517578,
-2.7842602729797363,
2.644397497177124,
23.227699279785156,
2.6850273609161377,
24.57693862915039,
-12.64789867401123,
1.0579314231872559,
3.361393451690674,
-22.852487564086914,
-24.1278133392334,
-1.057016015... |
[H:46][c:21]1[c:23]([c:27]([c:24]([c:22]([c:26]1[N:29]([H:51])[c:18]2[c:19]([c:20]([c:25]([c:17]([n:7]2)[C:10](=[O:1])[N:31]([H:53])[C:37]([H:62])([H:63])[C:12](=[O:3])[O:8][H:40])[O:9][H:41])[H:45])[H:44])[H:47])[H:49])[N+:33](=[O:6])[O-:5])[H:48].[H:42][C:14]1=[C:15]([N:34]([C:16](=[N+:28]1[H:50])[H:43])[H:55])[C:38]... | [
-0.1448570042848587,
-2.2335329055786133,
-3.086103916168213,
-4.626238822937012,
-0.34919100999832153,
4.114910125732422,
0.03983300179243088,
-5.783936023712158,
-6.721652030944824,
-3.974102020263672,
2.1617588996887207,
-0.019314000383019447,
5.083364963531494,
4.936260223388672,
3.5... | [
-1212617.875
] | [
7.213898181915283,
6.912396430969238,
9.991327285766602,
6.142907619476318,
7.196336269378662,
-0.9958240389823914,
24.8201847076416,
6.228734970092773,
24.242414474487305,
2.6286141872406006,
4.173672676086426,
9.314135551452637,
-23.152141571044922,
-25.8546085357666,
-1.11194908618927... |
[H:38][c:19]1[c:17]([c:21]([c:18]([c:20]([c:22]1[N:23]2/[C:16](=[C:15](\[C:7]#[N:1])/[C:11](=[O:2])[O:8][C:26]([H:41])([H:42])[H:43])/[S:10][C:29]([C:13]2=[O:4])([H:50])[H:51])[F:6])[H:37])[O:9][C:27]([H:44])([H:45])[H:46])[H:36].[H:64][C@@:35]([C:14](=[O:5])[N:24]([H:39])[C:30]([H:52])([H:53])[H:54])([C:34]([H:62])([H... | [
-3.1978518962860107,
-3.1197268962860107,
3.0497028827667236,
-1.9706989526748657,
0.1975180059671402,
5.9431328773498535,
-0.028490999713540077,
4.098859786987305,
-3.446960926055908,
1.508404016494751,
-0.2565290033817291,
0.7609959840774536,
3.751950979232788,
3.2865710258483887,
-1.1... | [
-1294161.125
] | [
17.6149845123291,
32.38734817504883,
15.128467559814453,
-32.09928512573242,
-5.394004821777344,
-17.73287010192871,
7.237486839294434,
0.6454898118972778,
-4.8737897872924805,
-24.867916107177734,
-8.562552452087402,
24.317720413208008,
0.9093267321586609,
-7.1900858879089355,
0.0220491... |
[H:26][C:10]1=[N:6][c:12]2[c:15]([c:14]([c:13]([c:11]([n:7]2)[Br:3])[Br:4])[Br:5])[N:16]1[H:27].[H:45][C@@:25]([C:9](=[O:2])[N:17]([H:28])[C:20]([H:33])([H:34])[H:35])([C:24]([H:43])([H:44])[C:23]([H:42])([C:21]([H:36])([H:37])[H:38])[C:22]([H:39])([H:40])[H:41])[N:18]([H:29])[C:8](=[O:1])[C:19]([H:30])([H:31])[H:32] | [
2.3754630088806152,
-3.802596092224121,
-0.36736899614334106,
2.0758121013641357,
0.5621299743652344,
1.9119850397109985,
-5.9391021728515625,
4.579636096954346,
0.3578299880027771,
-4.667675018310547,
4.993255138397217,
-2.692293882369995,
-1.361994981765747,
4.443749904632568,
-3.16728... | [
-5478121.5
] | [
0.5163432359695435,
8.017265319824219,
1.556789755821228,
-3.7565648555755615,
2.598001003265381,
-13.637822151184082,
14.264630317687988,
-3.299182891845703,
3.6461353302001953,
12.204900741577148,
-4.826704502105713,
12.02387809753418,
-3.166997194290161,
-3.170625686645508,
17.1623916... |
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@@:28]([H:56])([C:25]([H:52])([H:53])[H:54... | [
4.103353977203369,
0.6312410235404968,
-2.9513320922851562,
-0.6274539828300476,
2.2885639667510986,
-3.944329023361206,
0.9334279894828796,
0.477836012840271,
4.2670979499816895,
-3.0644500255584717,
-2.915442943572998,
4.2837419509887695,
0.27760300040245056,
-2.714442014694214,
-2.226... | [
-1385042
] | [
7.282045364379883,
-3.876885414123535,
3.233046293258667,
-2.8925673961639404,
-1.522641658782959,
5.2974395751953125,
17.43119239807129,
-5.469261646270752,
-20.803279876708984,
-0.19780917465686798,
-14.459068298339844,
-26.236549377441406,
4.140164852142334,
-6.464412212371826,
-7.584... |
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@@:28]([H:56])([C:25]([H:52])([H:53])[H:54... | [
-2.560983896255493,
0.9128689765930176,
4.4898810386657715,
0.7853270173072815,
2.050955057144165,
4.0157060623168945,
2.0826520919799805,
-1.7002270221710205,
-6.377344131469727,
-0.04337200149893761,
0.37061500549316406,
-6.192258834838867,
0.12237299978733063,
-2.776453971862793,
2.04... | [
-1385048.375
] | [
8.215153694152832,
3.444453239440918,
-6.469476699829102,
-2.101468086242676,
-3.520167827606201,
-7.896754741668701,
-17.22735023498535,
18.161243438720703,
-5.509453773498535,
22.269628524780273,
-25.147918701171875,
-44.041282653808594,
-2.1877424716949463,
-5.260322093963623,
5.07765... |
[H:37][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[O:5][H:31])[H:38])[H:40])[O:6][C:26]([C:24]([H:49])([H:50])[H:51])([P:29](=[O:3])([O:8][H:33])[O:9][H:34])[P:30](=[O:4])([O:10][H:35])[O:11][H:36])[H:39].[H:55][C@@:27]([C:13](=[O:2])[N:20]([H:41])[C:23]([H:46])([H:47])[H:48])([C@@:28]([H:56])([C:25]([H:52])([H:53])[H:54... | [
-0.6420220136642456,
2.1726551055908203,
-1.2683099508285522,
-5.111639022827148,
1.9927799701690674,
0.43270400166511536,
4.771915912628174,
-1.3181869983673096,
-2.7458159923553467,
2.540360927581787,
0.6404470205307007,
-2.5134479999542236,
2.9611868858337402,
-2.50125789642334,
5.700... | [
-1385055.5
] | [
-0.6426141858100891,
3.4135565757751465,
1.844179391860962,
4.9437031745910645,
-3.1574881076812744,
-8.466903686523438,
-20.513853073120117,
18.50998878479004,
-11.22402286529541,
0.7471407651901245,
-29.078458786010742,
-20.827980041503906,
-1.9941086769104004,
-1.4569578170776367,
3.1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.