smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
-5.390066146850586,
6.901679992675781,
1.9146150350570679,
-2.9137918949127197,
3.686516046524048,
-0.5105170011520386,
1.5885189771652222,
-0.1116970032453537,
-2.8193390369415283,
-3.8919389247894287,
3.7648520469665527,
3.0241200923919678,
0.43434199690818787,
-1.1332069635391235,
-1.... | [
-832069.1875
] | [
4.812957286834717,
-6.452323913574219,
12.122690200805664,
6.4536638259887695,
5.556737422943115,
-20.411867141723633,
10.641064643859863,
-7.905139446258545,
-11.513099670410156,
20.17506980895996,
1.1269402503967285,
-62.74293518066406,
42.68369674682617,
7.662694931030273,
-17.8880577... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
2.5698509216308594,
-0.49101799726486206,
-4.251000881195068,
-4.8067851066589355,
2.421509027481079,
-1.1086390018463135,
-5.127762794494629,
2.176208019256592,
0.12218499928712845,
-3.6722629070281982,
1.7328130006790161,
-1.5112919807434082,
-1.1135820150375366,
-2.2685420513153076,
2... | [
-776718.4375
] | [
-4.307231903076172,
-4.332723140716553,
13.451136589050293,
12.43264389038086,
-10.3593111038208,
11.038180351257324,
-13.242510795593262,
7.130235195159912,
-3.958692789077759,
-3.954522132873535,
5.922767162322998,
-0.4471280574798584,
14.72132396697998,
-10.372604370117188,
-10.552692... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
2.3781089782714844,
-2.92256498336792,
-7.139980792999268,
1.6724610328674316,
-1.8303979635238647,
-2.645771026611328,
2.359560966491699,
1.7752610445022583,
2.918531894683838,
2.765657901763916,
0.38947099447250366,
-5.544616222381592,
0.3941960036754608,
1.8081010580062866,
1.63899600... | [
-832081.4375
] | [
6.169478416442871,
10.28320598602295,
10.06725025177002,
10.994609832763672,
27.685081481933594,
-14.935256004333496,
-13.49763011932373,
-0.8901413083076477,
21.496049880981445,
0.9814009070396423,
-91.62403869628906,
20.536272048950195,
23.934797286987305,
-32.21208190917969,
17.060134... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.053853988647461,
1.4674439430236816,
-2.825222969055176,
-1.7454129457473755,
2.8908579349517822,
5.066442966461182,
-0.5848889946937561,
2.7257769107818604,
4.628559112548828,
-2.6991240978240967,
2.5761919021606445,
4.141932010650635,
-3.2414989471435547,
-0.08880499750375748,
-0.516... | [
-776712.125
] | [
-13.072918891906738,
-8.99863052368164,
8.905169486999512,
-28.68100357055664,
12.404924392700195,
3.490638494491577,
60.92631149291992,
-3.1641571521759033,
-2.9498496055603027,
-46.77418899536133,
-6.797250747680664,
16.511877059936523,
-6.576353549957275,
-4.73649787902832,
-7.4148869... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
6.922054767608643,
5.901477813720703,
2.222788095474243,
2.213773012161255,
6.946702003479004,
2.03759503364563,
-1.4296389818191528,
-0.22939500212669373,
-2.6768410205841064,
4.0632171630859375,
3.892040967941284,
1.6217399835586548,
0.564070999622345,
-0.5754799842834473,
-1.515442967... | [
-832081
] | [
46.882930755615234,
30.677614212036133,
3.3241493701934814,
30.17584228515625,
-5.90253210067749,
-9.603741645812988,
45.8869514465332,
-1.7849571704864502,
27.566707611083984,
30.106857299804688,
27.54574203491211,
-5.5648956298828125,
-24.572322845458984,
39.50970458984375,
26.26345443... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
0.22400599718093872,
6.511946201324463,
-2.317866086959839,
2.5395350456237793,
2.8683109283447266,
-0.2616179883480072,
-0.8851879835128784,
-3.557421922683716,
0.7001010179519653,
1.3036459684371948,
3.33905291557312,
-3.7080719470977783,
1.1251070499420166,
-2.4905929565429688,
0.8106... | [
-832130.3125
] | [
14.37990951538086,
-17.739646911621094,
2.920727014541626,
2.832596778869629,
-5.826682090759277,
-7.422646999359131,
3.5859158039093018,
-0.6929759979248047,
5.14944314956665,
-1.1709152460098267,
8.989096641540527,
59.19642639160156,
14.75321102142334,
-3.54415225982666,
11.68733501434... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
-4.5632710456848145,
3.8465960025787354,
7.0580220222473145,
-0.057009000331163406,
5.08048677444458,
5.972951889038086,
-0.20463599264621735,
-2.3377039432525635,
-0.008476999588310719,
-2.2277159690856934,
2.4413979053497314,
4.709881782531738,
1.6791019439697266,
-1.1070359945297241,
... | [
-832127.3125
] | [
12.303062438964844,
1.9096662998199463,
-2.7964398860931396,
-25.810283660888672,
-21.428409576416016,
-4.926818370819092,
9.80218505859375,
-4.914012908935547,
-7.649087429046631,
-2.57053279876709,
4.435353755950928,
4.920135021209717,
-14.447192192077637,
-3.452404022216797,
-16.32540... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.923515796661377,
-0.43654298782348633,
-0.29616400599479675,
-2.0453178882598877,
3.1798460483551025,
-3.507641077041626,
-3.166088104248047,
2.5133841037750244,
-3.5497570037841797,
-1.0088889598846436,
2.580883026123047,
-2.8422369956970215,
-2.625382900238037,
-2.317044973373413,
0.... | [
-776679.75
] | [
-26.460729598999023,
-6.233010768890381,
-0.042133405804634094,
-2.938711166381836,
15.817605018615723,
-37.05997085571289,
27.910470962524414,
0.9009464979171753,
25.843626022338867,
-19.76075553894043,
27.87866973876953,
-3.6509461402893066,
-68.08338165283203,
45.756046295166016,
-54.... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
4.585649013519287,
7.129712104797363,
-3.349034070968628,
3.3334670066833496,
4.296370029449463,
0.23343700170516968,
-1.03158700466156,
1.3609169721603394,
3.7593190670013428,
3.7745718955993652,
3.555208921432495,
-3.271265983581543,
-1.2556480169296265,
1.0064680576324463,
1.408090949... | [
-832069.6875
] | [
-0.39517247676849365,
2.489194869995117,
-4.313961029052734,
8.392096519470215,
-1.9396095275878906,
-5.277713298797607,
33.438148498535156,
6.985811710357666,
-15.638928413391113,
30.526357650756836,
86.46940612792969,
-8.450629234313965,
-21.439193725585938,
26.290380477905273,
32.5636... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.030713081359863,
2.5000689029693604,
2.3189260959625244,
-1.4458680152893066,
1.7425819635391235,
-5.9979681968688965,
-0.6038100123405457,
2.4311370849609375,
-5.322015762329102,
-1.7156449556350708,
0.5529670119285583,
-5.4167561531066895,
-0.8290709853172302,
-2.5453779697418213,
-1... | [
-776710
] | [
5.815904140472412,
-6.216382026672363,
0.8852260708808899,
-10.491433143615723,
-0.34920769929885864,
-1.6073365211486816,
20.263851165771484,
16.21413803100586,
1.0392831563949585,
-33.565486907958984,
-19.398027420043945,
-37.6195068359375,
3.5650155544281006,
0.0785001665353775,
18.19... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
3.7180259227752686,
-5.485908031463623,
-4.9090471267700195,
4.213057994842529,
-1.1411529779434204,
-3.1966049671173096,
1.7942190170288086,
0.11861299723386765,
3.7689480781555176,
1.1812950372695923,
-3.0717179775238037,
-3.739116907119751,
1.8446929454803467,
1.4825589656829834,
1.91... | [
-832123.875
] | [
-7.599247455596924,
0.8195766806602478,
1.9628373384475708,
-6.228676795959473,
2.865461826324463,
3.7958309650421143,
-14.768147468566895,
15.2813138961792,
-21.076738357543945,
49.65532302856445,
-64.11829376220703,
-30.880952835083008,
-5.642881393432617,
0.442831814289093,
0.69156372... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
5.424437999725342,
-4.788437843322754,
-5.199954986572266,
3.5048160552978516,
-2.6494638919830322,
-1.4491180181503296,
1.6529330015182495,
0.6605219841003418,
2.2013139724731445,
3.277021884918213,
-1.844519019126892,
-5.084856033325195,
0.12744900584220886,
1.7169500589370728,
0.89429... | [
-832077.625
] | [
5.9343976974487305,
0.21420907974243164,
-3.2653751373291016,
-13.00086498260498,
12.702396392822266,
-19.536924362182617,
-15.514849662780762,
31.320091247558594,
-6.049577713012695,
51.76469421386719,
-69.49492645263672,
-23.307641983032227,
-33.371402740478516,
33.55990982055664,
-46.... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
-6.985948085784912,
4.930381774902344,
-0.25913700461387634,
-3.8376669883728027,
4.853219032287598,
-3.6979100704193115,
0.9238259792327881,
-1.6868360042572021,
-0.2309119999408722,
-3.79402494430542,
3.3271310329437256,
-0.3801810145378113,
1.9588630199432373,
0.4585820138454437,
0.11... | [
-832082.25
] | [
15.496280670166016,
-4.461063385009766,
-3.6483492851257324,
23.110637664794922,
0.7274288535118103,
-27.19146728515625,
15.955901145935059,
62.00844192504883,
0.5738875865936279,
32.4949836730957,
5.739295482635498,
-20.75875473022461,
12.690690994262695,
-45.51792907714844,
-6.95361185... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
3.4002559185028076,
-6.716913223266602,
4.410470962524414,
3.734391927719116,
-5.65976095199585,
-0.3694019913673401,
1.061642050743103,
2.4235329627990723,
-2.1181509494781494,
2.8131821155548096,
-3.6625239849090576,
2.5785300731658936,
0.5321840047836304,
1.9080259799957275,
0.1471890... | [
-832128.375
] | [
2.068150043487549,
5.837008476257324,
-22.650089263916016,
-7.358064651489258,
11.62182903289795,
44.52806091308594,
-16.895376205444336,
-4.725528717041016,
17.327728271484375,
11.06893539428711,
-4.640130996704102,
-21.526906967163086,
-1.0349193811416626,
14.440661430358887,
-11.92851... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
0.763496994972229,
7.072421073913574,
-3.5403709411621094,
2.3786590099334717,
3.5428760051727295,
-0.9712700247764587,
0.04627100005745888,
-4.018242835998535,
1.1562520265579224,
0.5548999905586243,
3.49019193649292,
-4.033278942108154,
1.4244550466537476,
-2.4646689891815186,
0.456196... | [
-832067.875
] | [
-16.484573364257812,
20.056684494018555,
-0.2502046823501587,
41.673423767089844,
-24.373836517333984,
62.6435546875,
-51.586280822753906,
-29.620330810546875,
9.463998794555664,
18.262271881103516,
57.17019271850586,
11.254912376403809,
-20.798847198486328,
12.576457023620605,
38.229526... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.22890299558639526,
-5.119081974029541,
-1.138558030128479,
0.2162179946899414,
1.819430947303772,
-4.7651848793029785,
0.3414430022239685,
2.9533119201660156,
-4.073150157928467,
-0.3022319972515106,
0.8029919862747192,
-3.9682579040527344,
-1.937641978263855,
1.965177059173584,
1.796... | [
-776722.25
] | [
-6.435249328613281,
17.73487091064453,
12.290362358093262,
-2.925699234008789,
28.599525451660156,
49.5255012512207,
3.14469313621521,
-10.280336380004883,
-34.03024673461914,
13.384150505065918,
8.842162132263184,
-41.18653106689453,
1.445489764213562,
-24.709043502807617,
4.45845842361... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
0.437610000371933,
4.3885722160339355,
-0.7010250091552734,
5.194836139678955,
-1.5126930475234985,
-2.167586088180542,
5.451505184173584,
-2.422718048095703,
-1.2539069652557373,
4.024800777435303,
-0.8425940275192261,
-1.9147289991378784,
0.2970600128173828,
-2.7274351119995117,
2.5112... | [
-776717.3125
] | [
-1.927581787109375,
-10.59666919708252,
8.698925018310547,
-3.7434258460998535,
-16.0253963470459,
24.320655822753906,
-8.578495025634766,
16.008562088012695,
-11.86816692352295,
14.825655937194824,
25.534143447875977,
-45.31049728393555,
-12.3049898147583,
29.403453826904297,
-6.8616242... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.68694806098938,
1.6847070455551147,
-2.537904977798462,
-1.7206859588623047,
4.414300918579102,
4.562421798706055,
-0.6306319832801819,
3.748528003692627,
4.492086887359619,
-2.4673678874969482,
4.167541027069092,
3.3850479125976562,
-3.365104913711548,
0.10063900053501129,
0.076151996... | [
-776655
] | [
2.3942272663116455,
16.1798038482666,
-4.223877906799316,
7.166162967681885,
-12.96259880065918,
-68.22378540039062,
22.020917892456055,
-7.847723484039307,
69.20740509033203,
-19.278852462768555,
8.51216983795166,
10.871200561523438,
-23.162338256835938,
-30.759912490844727,
-28.9909725... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.9669110774993896,
2.583024024963379,
-0.5790709853172302,
-0.1521739959716797,
-3.63401198387146,
5.453153133392334,
0.7789049744606018,
-2.7460529804229736,
5.3221540451049805,
-1.2518600225448608,
-3.389763116836548,
4.705389022827148,
-3.2235710620880127,
-0.13002100586891174,
0.852... | [
-776715
] | [
12.248147010803223,
-5.440048694610596,
-2.4901957511901855,
7.223315238952637,
-0.19546599686145782,
18.594863891601562,
-2.4356040954589844,
-3.7744197845458984,
-9.832839012145996,
-19.57469940185547,
-28.16852569580078,
4.4648213386535645,
19.177013397216797,
-15.273406028747559,
23.... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
5.381627082824707,
7.676815986633301,
4.132978916168213,
5.0257439613342285,
3.236407995223999,
2.5799460411071777,
1.578292965888977,
-1.988787055015564,
-0.22653600573539734,
3.5019490718841553,
6.29231595993042,
1.299291968345642,
0.23371300101280212,
-0.4730820059776306,
0.9821190237... | [
-832130.625
] | [
-11.61746597290039,
-4.0279388427734375,
-14.474950790405273,
-2.9726126194000244,
-4.327904224395752,
-3.2115068435668945,
-26.108243942260742,
44.50678253173828,
18.515338897705078,
26.336849212646484,
-5.033332347869873,
24.187463760375977,
-4.518233299255371,
-17.73293113708496,
-0.3... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
6.550353050231934,
7.805768013000488,
1.957247018814087,
5.018290996551514,
3.3523759841918945,
1.455312967300415,
1.4414139986038208,
-1.313101053237915,
0.11475799977779388,
3.4562630653381348,
6.599460124969482,
0.6881179809570312,
-0.26340198516845703,
-0.27815699577331543,
1.2870019... | [
-832078.9375
] | [
25.18994140625,
18.381807327270508,
2.4348177909851074,
-22.920032501220703,
31.71116065979004,
14.28787612915039,
-61.03597640991211,
77.69834899902344,
79.45243835449219,
30.311843872070312,
16.965864181518555,
8.925468444824219,
11.624507904052734,
54.22877502441406,
1.935076117515564... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
1.6070979833602905,
7.490170955657959,
-3.481545925140381,
-1.706279993057251,
4.781880855560303,
-1.4867349863052368,
-1.2031079530715942,
-1.6925630569458008,
-1.1542160511016846,
1.5993280410766602,
5.858544826507568,
-0.2644129991531372,
-0.946819007396698,
-0.8098459839820862,
0.859... | [
-832073.6875
] | [
-6.940918922424316,
1.637190818786621,
12.62870979309082,
29.877857208251953,
19.92720603942871,
22.762746810913086,
6.746371746063232,
-15.454856872558594,
-30.697124481201172,
4.9407243728637695,
10.261962890625,
6.862046241760254,
-13.095205307006836,
-1.2637567520141602,
42.649711608... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
4.293168067932129,
7.438543796539307,
-3.1875829696655273,
3.803386926651001,
4.368815898895264,
0.45726901292800903,
-0.21956899762153625,
0.3751310110092163,
4.200015068054199,
3.4601590633392334,
3.90167498588562,
-3.117187023162842,
-0.8283569812774658,
0.9311259984970093,
2.04063296... | [
-832126.375
] | [
-6.910872459411621,
-25.594018936157227,
20.382192611694336,
1.0080771446228027,
-4.5834059715271,
-9.253908157348633,
-11.843640327453613,
-15.504501342773438,
-5.75759744644165,
3.6834328174591064,
45.17493438720703,
-5.317566394805908,
3.744337797164917,
2.1839942932128906,
-0.6828040... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-1.9669870138168335,
0.35344699025154114,
-4.385124206542969,
5.539794921875,
1.1004400253295898,
2.1693599224090576,
4.81325101852417,
1.9484620094299316,
1.5198010206222534,
5.13238000869751,
-0.21092699468135834,
2.339124917984009,
0.5897480249404907,
-2.70450496673584,
2.267529964447... | [
-776658.25
] | [
1.7416118383407593,
-8.862656593322754,
14.723329544067383,
90.99972534179688,
15.858230590820312,
39.991310119628906,
-18.089635848999023,
-57.619781494140625,
9.05722713470459,
-1.7293823957443237,
66.80057525634766,
-28.7403507232666,
22.252779006958008,
36.09023666381836,
51.43416213... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-1.5882010459899902,
0.20009000599384308,
-4.629998207092285,
4.732785224914551,
2.66046404838562,
2.3634209632873535,
4.32473611831665,
2.7316501140594482,
1.1032240390777588,
4.093437194824219,
1.622257947921753,
3.0007688999176025,
0.7528769969940186,
-2.5194530487060547,
2.3133540153... | [
-776718.5
] | [
-3.733581304550171,
0.09200311452150345,
16.0030517578125,
-45.44050216674805,
-32.38343048095703,
-36.8007926940918,
17.057170867919922,
7.978348731994629,
12.321118354797363,
18.04418182373047,
10.61375617980957,
33.4307975769043,
10.531974792480469,
-1.7532256841659546,
7.221564769744... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-3.33829402923584,
-0.8420150279998779,
4.0613179206848145,
4.147093772888184,
3.6119658946990967,
1.4260740280151367,
3.694000005722046,
2.9481539726257324,
2.45721697807312,
4.029797077178955,
2.973278045654297,
0.191880002617836,
1.5695849657058716,
-1.2596180438995361,
-1.81826198101... | [
-776664.375
] | [
-4.717801094055176,
1.1868277788162231,
5.7971601486206055,
37.85858917236328,
50.07316970825195,
7.052773952484131,
39.10552978515625,
69.16402435302734,
-23.048141479492188,
33.956153869628906,
89.24711608886719,
6.688313961029053,
-51.153995513916016,
-27.485414505004883,
-11.48490524... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-3.9134469032287598,
-2.218168020248413,
2.825674057006836,
-2.9340500831604004,
-0.01779399998486042,
-4.85621976852417,
-1.8222399950027466,
0.45150598883628845,
-5.310037136077881,
-3.060314893722534,
0.0451200008392334,
-3.4987781047821045,
1.4045569896697998,
2.688354015350342,
-0.2... | [
-776720.5625
] | [
14.70072078704834,
6.250732898712158,
-13.149436950683594,
-11.350808143615723,
-5.065609455108643,
-12.849059104919434,
2.740617513656616,
0.32851868867874146,
-9.676321029663086,
-5.934919357299805,
-8.226188659667969,
-18.301525115966797,
2.1823103427886963,
-1.7851089239120483,
35.79... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
0.5088019967079163,
4.476531982421875,
-0.11598899960517883,
6.088757038116455,
-0.4817419946193695,
-1.4476499557495117,
6.194173812866211,
-1.5961899757385254,
-0.7898849844932556,
4.876255989074707,
0.020510999485850334,
-1.218055009841919,
0.5253360271453857,
-3.1953530311584473,
1.6... | [
-776672.625
] | [
5.274552345275879,
-28.520864486694336,
17.983022689819336,
-29.32046127319336,
-24.532001495361328,
40.65188980102539,
47.7764892578125,
-50.353538513183594,
-1.0793414115905762,
-14.224562644958496,
59.003692626953125,
-26.00196647644043,
-17.633769989013672,
26.949430465698242,
5.2001... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
-0.9081950187683105,
-3.750309944152832,
-5.370570182800293,
0.4178830087184906,
-2.260658025741577,
-1.0786620378494263,
2.880970001220703,
2.95450496673584,
3.361963987350464,
2.1877360343933105,
-2.093691110610962,
-4.249021053314209,
1.9803990125656128,
2.955810070037842,
1.209043979... | [
-832124.5
] | [
7.543676376342773,
-2.9349639415740967,
6.629702568054199,
11.348551750183105,
-0.29106807708740234,
-3.8049700260162354,
-15.22023868560791,
3.665538787841797,
-10.297364234924316,
-66.38927459716797,
-39.74913787841797,
-26.693815231323242,
4.743959903717041,
-21.923152923583984,
28.20... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.21844899654388428,
-4.058533191680908,
-3.372981071472168,
4.215112209320068,
3.3586299419403076,
-0.21903599798679352,
3.900336980819702,
2.7255570888519287,
-1.2805759906768799,
3.1535069942474365,
3.5206410884857178,
0.6302139759063721,
-2.1459319591522217,
2.230309009552002,
1.023... | [
-776718.625
] | [
-20.009777069091797,
36.224300384521484,
20.766109466552734,
-8.322310447692871,
9.982320785522461,
15.3727445602417,
-8.021995544433594,
-8.703681945800781,
-24.70722198486328,
18.475751876831055,
13.524616241455078,
36.264869689941406,
-0.4471754729747772,
-8.776427268981934,
-3.215187... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.873416900634766,
-0.8144530057907104,
0.3718410134315491,
-0.5935810208320618,
2.512787103652954,
-4.5121941566467285,
-1.8947099447250366,
2.553133964538574,
-4.279168128967285,
0.05877099931240082,
1.6218290328979492,
-3.700140953063965,
-2.9538819789886475,
-1.874305009841919,
0.239... | [
-776723.25
] | [
-43.73234176635742,
-2.4905858039855957,
4.584492206573486,
-24.144968032836914,
-5.087455749511719,
3.4664299488067627,
25.855066299438477,
1.3685998916625977,
-4.4025774002075195,
23.603893280029297,
32.87810516357422,
-29.121755599975586,
-10.770683288574219,
-12.201458930969238,
13.2... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.028006076812744,
1.5763150453567505,
-2.3341970443725586,
3.9483089447021484,
-2.7481300830841064,
4.606906890869141,
2.9034249782562256,
-2.9286139011383057,
5.342916965484619,
3.7238409519195557,
-1.979259967803955,
3.5186378955841064,
-1.845952033996582,
-0.1211019977927208,
2.37859... | [
-776671.8125
] | [
11.399360656738281,
-0.30955857038497925,
24.046417236328125,
6.864623069763184,
-11.620345115661621,
15.570276260375977,
-23.04558563232422,
17.830904006958008,
-29.127164840698242,
101.74952697753906,
-3.8391880989074707,
-16.90437889099121,
-13.721060752868652,
-20.369518280029297,
38... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.069242000579834,
2.657320022583008,
-3.1522960662841797,
4.143025875091553,
-1.9276469945907593,
3.5027599334716797,
3.1414999961853027,
-2.5537290573120117,
4.023571968078613,
3.796247959136963,
-0.7606250047683716,
2.862075090408325,
-2.143980026245117,
0.5738469958305359,
2.32745099... | [
-776722.5
] | [
-11.02405834197998,
2.8772618770599365,
19.186620712280273,
20.336214065551758,
10.922597885131836,
25.510713577270508,
5.48607063293457,
1.255061149597168,
-18.47188949584961,
54.17627716064453,
-17.15487289428711,
-21.703937530517578,
21.43267250061035,
-1.1836023330688477,
2.220408439... |
[H:29][c:13]1[n:6][c:15]([c:16]2[c:14]([n:5]1)[S:7][C:11](=[C:12]2[C:22]([H:38])([H:39])[H:40])[C:21]([H:35])([H:36])[H:37])[N:18]([C:24]([H:44])([H:45])[H:46])[C:25]([H:47])([H:48])[H:49].[H:54][C@@:28]([C:10](=[O:3])[N:17]([H:30])[C:23]([H:41])([H:42])[H:43])([C:27]([H:52])([H:53])[C:26]([H:50])([H:51])[C:9](=[O:2])[... | [
2.0018069744110107,
-1.969115972518921,
-4.14479398727417,
1.2838120460510254,
1.1698869466781616,
1.7463929653167725,
3.8797380924224854,
-3.5230259895324707,
-0.029702000319957733,
3.1447219848632812,
2.3596529960632324,
1.9652149677276611,
-6.936985969543457,
1.2648799419403076,
1.081... | [
-1050793.125
] | [
-8.136237144470215,
-5.826503276824951,
-7.439721584320068,
-6.194493293762207,
-16.759897232055664,
-6.239778518676758,
-9.253406524658203,
4.2306952476501465,
-4.5498199462890625,
12.335638999938965,
-5.173190593719482,
-2.2658324241638184,
-17.936870574951172,
-2.1087005138397217,
-3.... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-4.738959789276123,
2.0885560512542725,
-0.6790170073509216,
-0.5200610160827637,
-6.318234920501709,
0.3703269958496094,
-1.623837947845459,
-5.641496181488037,
0.4885120093822479,
0.5835180282592773,
-5.505880832672119,
0.4752489924430847,
2.1154000759124756,
-0.5904960036277771,
1.956... | [
-776719.375
] | [
17.76076316833496,
-4.119278907775879,
5.695836544036865,
-3.826371669769287,
28.601024627685547,
4.999321937561035,
-5.894047737121582,
-6.476810932159424,
-3.0252439975738525,
22.095279693603516,
-35.78886413574219,
-7.0831732749938965,
-18.396127700805664,
-14.36091136932373,
-7.63742... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
0.6231939792633057,
4.451589107513428,
-2.2922909259796143,
4.426488876342773,
0.8632100224494934,
3.16005802154541,
3.8326849937438965,
0.3815549910068512,
4.103096008300781,
3.6931889057159424,
1.0635550022125244,
1.997357964515686,
-2.021811008453369,
-1.0899360179901123,
2.2719318866... | [
-776649.5
] | [
-15.49318790435791,
-38.261314392089844,
23.79732322692871,
122.95088195800781,
53.726261138916016,
-91.42876434326172,
26.495704650878906,
-13.85575008392334,
110.86422729492188,
27.06992530822754,
-9.161571502685547,
15.823431968688965,
8.183692932128906,
-49.14297103881836,
37.7910842... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-3.566917896270752,
-2.8000900745391846,
2.561789035797119,
4.586615085601807,
-1.4162739515304565,
2.621860980987549,
5.240349769592285,
-1.164674997329712,
1.5275870561599731,
3.236840009689331,
-1.3741530179977417,
2.4272189140319824,
0.9967190027236938,
0.306674987077713,
-3.03796291... | [
-776723.625
] | [
4.596237659454346,
8.37831974029541,
-9.025912284851074,
-7.266469478607178,
11.038355827331543,
-27.189069747924805,
2.782257556915283,
-0.9696351885795593,
-3.9032959938049316,
-18.653263092041016,
-16.76199722290039,
38.41880416870117,
20.82357406616211,
-21.7199649810791,
35.79414749... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-2.3506019115448,
4.016637802124023,
2.249969005584717,
-2.1352670192718506,
-1.6131360530853271,
-5.858785152435303,
-2.8854990005493164,
-1.2008119821548462,
-4.882050037384033,
-0.7989889979362488,
-1.619797945022583,
-5.57853889465332,
2.628880023956299,
-0.634323000907898,
-1.654018... | [
-776715.6875
] | [
6.655112266540527,
-17.4271183013916,
-8.931439399719238,
-7.29809045791626,
-3.073399066925049,
-1.5211865901947021,
17.410385131835938,
1.2562516927719116,
1.765876054763794,
1.8037773370742798,
-7.640151500701904,
-21.779756546020508,
-2.0759007930755615,
32.85622787475586,
13.7396764... |
[H:31][c:11]1[c:17]([c:22]([c:9]([n:3][c:7]1[H:29])[O:5][c:20]2[c:13]([c:15]([c:21]([c:16]([c:14]2[H:34])[H:36])[N:23]([H:38])[c:10]3[c:19]([c:12]([c:18]([c:8]([n:4]3)[H:30])[F:1])[H:32])[F:2])[H:35])[H:33])[C:28]4([C:26]([C:24]([O:6][C:25]([C:27]4([H:45])[H:46])([H:41])[H:42])([H:39])[H:40])([H:43])[H:44])[H:47])[H:37... | [
7.496068000793457,
4.20675802230835,
-2.5330851078033447,
2.748081922531128,
4.4659929275512695,
-2.747833013534546,
-2.4385159015655518,
-0.5562120079994202,
-0.35617199540138245,
4.9343719482421875,
1.7375400066375732,
-3.4582200050354004,
-1.072801947593689,
0.9007319808006287,
0.8065... | [
-832085.625
] | [
-43.39284896850586,
-28.630016326904297,
1.011232614517212,
-23.015621185302734,
27.455663681030273,
3.346672773361206,
-12.592327117919922,
6.689294815063477,
34.75273132324219,
-18.76957130432129,
29.604761123657227,
43.92314910888672,
19.40629005432129,
1.58341383934021,
-0.7461506128... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-2.205565929412842,
3.3600850105285645,
-3.2133100032806396,
0.5738540291786194,
-5.452096939086914,
-1.3057119846343994,
-0.10149099677801132,
-4.681687831878662,
-2.079838991165161,
0.7928379774093628,
-4.9686360359191895,
-0.05245700106024742,
-0.7862380146980286,
-0.9813269972801208,
... | [
-776717.875
] | [
3.97084379196167,
-8.88636302947998,
18.346965789794922,
11.008330345153809,
-28.077295303344727,
-8.889760971069336,
-7.843904972076416,
6.108256816864014,
8.052322387695312,
25.367000579833984,
-29.023799896240234,
2.367835521697998,
-0.8088176846504211,
35.48313903808594,
-19.41051101... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.49949100613594055,
-2.725321054458618,
3.7262959480285645,
-1.884727954864502,
-5.092106819152832,
-4.655149936676025,
-2.7127490043640137,
-4.424270153045654,
-3.972770929336548,
-0.6492890119552612,
-4.413855075836182,
-4.84950590133667,
1.4025640487670898,
0.5199429988861084,
-3.24... | [
-776662.0625
] | [
14.916340827941895,
34.341033935546875,
-35.781341552734375,
40.325164794921875,
-1.6494663953781128,
-25.42588996887207,
-52.92816925048828,
-40.25885009765625,
7.297934055328369,
-31.005783081054688,
12.261703491210938,
9.175546646118164,
3.36696457862854,
2.942269802093506,
79.4235153... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-3.505873918533325,
-3.408284902572632,
1.8504970073699951,
4.5393757820129395,
-2.415224075317383,
2.3154449462890625,
5.316205024719238,
-1.5776890516281128,
1.6089589595794678,
3.221388101577759,
-2.351383924484253,
2.1404531002044678,
1.2999399900436401,
1.2106050252914429,
-2.466572... | [
-776679.625
] | [
27.929222106933594,
9.741525650024414,
-37.09056091308594,
57.767520904541016,
-18.930662155151367,
33.479610443115234,
-17.6214542388916,
-29.75688934326172,
26.60066032409668,
27.396440505981445,
3.767629623413086,
2.3928136825561523,
-5.966675758361816,
-53.28489685058594,
32.22358703... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.9882609844207764,
-4.33418083190918,
-2.884779930114746,
4.758749008178711,
2.7502169609069824,
-0.9319779872894287,
4.447967052459717,
1.7424750328063965,
-1.7585190534591675,
3.700443983078003,
3.25115704536438,
-0.11197300255298615,
-1.5887279510498047,
2.478379011154175,
0.8958160... | [
-776669.875
] | [
-6.889007091522217,
25.336132049560547,
33.589481353759766,
-7.102288722991943,
-17.74146270751953,
-6.776587963104248,
-11.977059364318848,
45.531524658203125,
42.90805435180664,
22.877233505249023,
-50.97885513305664,
-58.396446228027344,
-6.7294230461120605,
12.51282787322998,
-2.4828... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
1.3581260442733765,
-3.6270740032196045,
-3.3423380851745605,
-4.389484882354736,
1.6315350532531738,
-2.9833500385284424,
-4.277987957000732,
2.6090950965881348,
-2.1066830158233643,
-3.6401820182800293,
0.5925019979476929,
-2.5252959728240967,
-1.1950219869613647,
0.17833299934864044,
... | [
-776658.125
] | [
-10.767410278320312,
-12.959598541259766,
33.542301177978516,
36.65740203857422,
19.721446990966797,
80.17266845703125,
-31.23428726196289,
44.512229919433594,
-27.803157806396484,
22.310041427612305,
-22.878543853759766,
-9.103602409362793,
-15.738122940063477,
-3.1264100074768066,
26.3... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-3.8740129470825195,
-3.0699610710144043,
2.229198932647705,
-3.5652201175689697,
0.4429140090942383,
-4.9584641456604,
-2.5988500118255615,
1.178712010383606,
-5.445809841156006,
-3.3265628814697266,
-0.014166000299155712,
-3.7350549697875977,
1.2311140298843384,
2.4927749633789062,
-0.... | [
-776658.5
] | [
15.373543739318848,
31.67445182800293,
-12.999689102172852,
22.562976837158203,
5.341700553894043,
-49.81478500366211,
-0.7418603301048279,
17.506547927856445,
28.12562370300293,
-77.43562316894531,
-44.711910247802734,
6.240220546722412,
-22.22304916381836,
3.6813137531280518,
-65.40747... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.909993886947632,
-0.34508100152015686,
3.2948250770568848,
1.042801022529602,
0.7828279733657837,
-5.595209121704102,
1.988716959953308,
0.827892005443573,
-4.689516067504883,
-0.2122189998626709,
1.0439649820327759,
-5.05542516708374,
-2.6512908935546875,
2.0926709175109863,
-0.156176... | [
-776718.5
] | [
2.0869252681732178,
-8.202314376831055,
-6.123225212097168,
-10.542081832885742,
13.28431510925293,
31.697959899902344,
-18.337486267089844,
-3.5171878337860107,
-12.250504493713379,
3.463174819946289,
-3.53106427192688,
-10.856464385986328,
22.32742691040039,
-12.808772087097168,
0.5717... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.427750110626221,
-2.3054399490356445,
1.4462239742279053,
-4.198972225189209,
-1.9653090238571167,
-3.9856979846954346,
-2.934556007385254,
-1.7447450160980225,
-4.169710159301758,
-4.5251851081848145,
-1.7358299493789673,
-2.6418700218200684,
-2.774725914001465,
0.10078399628400803,
1... | [
-776660.125
] | [
-8.423253059387207,
3.301136016845703,
-12.50338077545166,
36.9976692199707,
7.228338241577148,
38.73892593383789,
-0.15932928025722504,
5.761809349060059,
-41.50979232788086,
-57.093299865722656,
-19.86787223815918,
-28.64156723022461,
-30.704051971435547,
6.779298782348633,
86.54707336... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-4.926290988922119,
1.3230409622192383,
-0.6734920144081116,
-1.628147006034851,
-3.930280923843384,
3.9129350185394287,
-0.6911929845809937,
-4.705237865447998,
3.4874320030212402,
-1.682286024093628,
-2.702003002166748,
3.303560972213745,
2.3120949268341064,
-1.487879991531372,
-1.2145... | [
-776721.375
] | [
17.15980339050293,
2.8823657035827637,
-6.1315388679504395,
-5.603129863739014,
-2.0207529067993164,
26.256214141845703,
-11.519506454467773,
15.803876876831055,
-13.623345375061035,
-33.29118347167969,
-0.36442771553993225,
18.415069580078125,
2.563887357711792,
12.397713661193848,
-19.... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.3399209976196289,
-2.658555030822754,
3.901362895965576,
-2.638279914855957,
-3.5145950317382812,
-5.125764846801758,
-3.072014093399048,
-3.458933115005493,
-3.926501989364624,
-1.5083370208740234,
-2.7365050315856934,
-5.3396711349487305,
1.8814749717712402,
0.6666229963302612,
-2.7... | [
-776707.375
] | [
-2.349339246749878,
-2.0399560928344727,
-1.251597285270691,
14.071478843688965,
3.3877222537994385,
-19.70758819580078,
5.744988918304443,
9.853925704956055,
4.650851726531982,
-1.9949209690093994,
-10.022762298583984,
-39.654720306396484,
-10.91602897644043,
-4.4838409423828125,
22.511... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.6026700139045715,
-4.795578956604004,
-2.1110239028930664,
-4.0903167724609375,
2.3705079555511475,
-2.4362399578094482,
-3.256814956665039,
3.3000190258026123,
-2.1773269176483154,
-3.841662883758545,
1.2017149925231934,
-1.7505409717559814,
0.11633100360631943,
1.2201119661331177,
2... | [
-776723.3125
] | [
2.91900634765625,
4.400725364685059,
7.994052410125732,
3.7819509506225586,
-19.171363830566406,
-8.998729705810547,
9.86286735534668,
12.898778915405273,
13.054220199584961,
-7.883349895477295,
-0.6161158680915833,
8.707443237304688,
17.91416358947754,
-34.1845588684082,
19.905250549316... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.312072992324829,
-0.2327760010957718,
3.9660329818725586,
2.293149948120117,
0.7437959909439087,
-5.284764766693115,
3.03672194480896,
1.0172560214996338,
-4.285356044769287,
0.9309679865837097,
0.6378980278968811,
-5.0786237716674805,
-2.2852210998535156,
1.9877320528030396,
-0.825645... | [
-776664.875
] | [
2.1984031200408936,
-0.7941704392433167,
6.080732345581055,
7.086127281188965,
-4.8806471824646,
-58.462303161621094,
17.938556671142578,
-16.064067840576172,
-3.6091792583465576,
35.66376876831055,
17.111146926879883,
60.49079895019531,
-28.14714813232422,
-9.814016342163086,
10.9533567... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
0.4975000023841858,
2.292135000228882,
4.537838935852051,
1.505476951599121,
-5.366024971008301,
2.479659080505371,
1.6182550191879272,
-5.679483890533447,
1.2605849504470825,
0.8452649712562561,
-4.165647029876709,
2.6669769287109375,
-1.7591179609298706,
-1.1262249946594238,
-2.0591468... | [
-776715.625
] | [
-23.94673728942871,
-6.003270149230957,
-9.95771598815918,
-3.0306336879730225,
12.653535842895508,
21.25680923461914,
-10.035196304321289,
-12.480224609375,
-32.55915832519531,
16.394187927246094,
-1.5199960470199585,
52.634674072265625,
13.218138694763184,
-28.07355308532715,
-8.978542... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-4.784866809844971,
1.067365050315857,
0.40604299306869507,
-0.7361779808998108,
-6.363105773925781,
0.5247989892959595,
-1.7752950191497803,
-5.623666763305664,
0.4338510036468506,
0.3711079955101013,
-5.716066837310791,
0.8525810241699219,
2.1225221157073975,
-0.7260649800300598,
1.738... | [
-776659.6875
] | [
7.8382768630981445,
19.111370086669922,
-8.03842544555664,
-9.988604545593262,
-15.755874633789062,
-10.364083290100098,
3.5215909481048584,
38.74528884887695,
28.506515502929688,
65.906982421875,
16.980445861816406,
4.349410057067871,
9.4815673828125,
-58.484222412109375,
-1.67208945751... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
4.534729957580566,
-2.719588041305542,
0.3203530013561249,
-4.422410011291504,
-1.1499090194702148,
-4.516458034515381,
-3.1289069652557373,
-1.22080397605896,
-4.661614894866943,
-4.708746910095215,
-0.9684990048408508,
-3.191930055618286,
-2.7756919860839844,
-0.07035999745130539,
1.54... | [
-776710.8125
] | [
-15.38125228881836,
4.62198543548584,
-6.1409010887146,
39.55491638183594,
2.6133623123168945,
42.101322174072266,
8.597331047058105,
-0.2751934826374054,
-24.976207733154297,
-63.85939407348633,
3.7360904216766357,
-1.7996315956115723,
-18.417869567871094,
-14.455094337463379,
-29.74940... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-2.6917450428009033,
-2.690938949584961,
3.6240310668945312,
1.1543699502944946,
6.40834903717041,
0.939657986164093,
0.5876989960670471,
5.721207141876221,
1.856706976890564,
1.1844960451126099,
5.7464141845703125,
-0.2591570019721985,
-0.13619500398635864,
1.280521035194397,
-2.7154009... | [
-776712.125
] | [
13.770135879516602,
14.877198219299316,
-24.473003387451172,
2.5692803859710693,
-0.4508645832538605,
-14.597574234008789,
2.6264655590057373,
3.881704568862915,
28.632091522216797,
7.954539775848389,
24.948728561401367,
-21.69202423095703,
-28.130338668823242,
-7.270985126495361,
23.309... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.8181790113449097,
3.738300085067749,
-3.3133890628814697,
4.726786136627197,
1.0370299816131592,
2.031454086303711,
4.424242973327637,
0.33969300985336304,
3.076889991760254,
3.631972074508667,
1.2599190473556519,
1.2358540296554565,
-1.767361044883728,
-1.26105797290802,
2.6570940017... | [
-776723
] | [
-0.5133158564567566,
-14.487765312194824,
-3.3668885231018066,
-12.671571731567383,
-9.904987335205078,
-0.24845440685749054,
1.5170481204986572,
6.443543910980225,
8.134267807006836,
34.545936584472656,
24.82989501953125,
-34.14469528198242,
-7.427263259887695,
9.271963119506836,
-57.71... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
4.139869213104248,
-1.9584389925003052,
-2.976969003677368,
3.5151290893554688,
-1.1365599632263184,
-2.0592188835144043,
2.760978937149048,
-0.5065000057220459,
-2.560089111328125,
4.252868175506592,
-0.4794900119304657,
-1.5686990022659302,
3.0116190910339355,
-1.739719033241272,
-1.28... | [
-233417.15625
] | [
-0.8360809087753296,
1.104095458984375,
1.2295777797698975,
-9.23164176940918,
12.141613006591797,
13.57629680633545,
7.625821590423584,
-7.342787742614746,
0.7416753172874451,
-3.4579145908355713,
-7.548975944519043,
-6.622001647949219,
5.769618034362793,
1.81891667842865,
-8.7314157485... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.5333290100097656,
0.1860000044107437,
-0.5727199912071228,
1.9085789918899536,
1.0078699588775635,
0.3450300097465515,
1.1544300317764282,
1.6379389762878418,
-0.15583999454975128,
2.6463189125061035,
1.6649490594863892,
0.8355500102043152,
1.4050689935684204,
0.40470999479293823,
1.11... | [
-233374.125
] | [
6.654360294342041,
-9.096343994140625,
-9.995149612426758,
14.149980545043945,
-18.93055534362793,
-21.35364532470703,
26.88117027282715,
-28.233980178833008,
-7.8605122566223145,
-2.6088881492614746,
-29.48141098022461,
-28.115018844604492,
21.89682960510254,
-3.7580578327178955,
-32.98... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.9795889854431152,
-0.40968000888824463,
-1.2405699491500854,
2.354849100112915,
0.412200003862381,
-0.3228200078010559,
1.6006890535354614,
1.0422600507736206,
-0.8236899971961975,
3.092578887939453,
1.0692700147628784,
0.16769999265670776,
1.85132896900177,
-0.19096000492572784,
0.451... | [
-233418.828125
] | [
0.5696470737457275,
-0.7749731540679932,
-0.855197548866272,
-9.3256254196167,
12.29509449005127,
13.72436809539795,
8.029919624328613,
-7.615899085998535,
1.2407957315444946,
-4.085556507110596,
-7.878522872924805,
-6.823217868804932,
5.994498252868652,
2.3862051963806152,
-9.0719652175... |
[H:39][c:13]1[c:14]([c:16]([c:18]2[c:17]([c:15]1[H:41])[C:12](=[C:11]([N:19]2[H:43])[H:38])[C:34]([H:69])([H:70])[C@@:35]([H:71])([C:10](=[O:4])[N:20]([H:44])[C:24]([H:49])([H:50])[H:51])[N:22]([H:45])[C:7](=[O:1])[C:23]([H:46])([H:47])[H:48])[H:42])[H:40].[H:59][C@@:28]1([C:30]([C:32]([C:31]([C:29]([C:27]([N:21]1[C:9]... | [
5.5021538734436035,
-3.382430076599121,
5.200862884521484,
-6.824886798858643,
3.2961840629577637,
-5.358506202697754,
-2.4163460731506348,
2.1029810905456543,
-4.876736164093018,
6.768187999725342,
-2.2837319374084473,
0.9922270178794861,
-6.3310418128967285,
1.177495002746582,
-4.74766... | [
-1234767.125
] | [
8.459134101867676,
8.233500480651855,
0.6522656083106995,
13.927772521972656,
-26.5214786529541,
11.573798179626465,
-4.822934627532959,
-5.01387882232666,
7.7181782722473145,
-8.762534141540527,
3.9444997310638428,
5.696421146392822,
13.424884796142578,
19.8678035736084,
4.9796705245971... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.577949047088623,
0.12643000483512878,
-0.6395000219345093,
1.9532090425491333,
0.9483000040054321,
0.2782500088214874,
1.199059009552002,
1.5783690214157104,
-0.22262999415397644,
2.690938949584961,
1.6053789854049683,
0.7687600255012512,
1.4496999979019165,
0.3451499938964844,
1.05237... | [
-233387.15625
] | [
5.361560344696045,
-7.329286098480225,
-8.054733276367188,
7.837034225463867,
-10.459648132324219,
-11.87897777557373,
22.206388473510742,
-23.035049438476562,
-5.213105201721191,
-3.3418807983398438,
-24.075794219970703,
-22.717573165893555,
17.883325576782227,
-1.8661704063415527,
-26.... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.2473480701446533,
-0.7670800089836121,
-1.6412689685821533,
2.622598886489868,
0.05479000136256218,
-0.7235199809074402,
1.8684489727020264,
0.6848599910736084,
-1.2244000434875488,
3.3603389263153076,
0.711870014667511,
-0.23300999402999878,
2.119088888168335,
-0.5483700037002563,
0.0... | [
-233418.671875
] | [
-0.13392899930477142,
0.17426706850528717,
0.19367778301239014,
-9.810115814208984,
12.923120498657227,
14.426380157470703,
7.497190952301025,
-7.125367164611816,
1.1362667083740234,
-3.785062551498413,
-7.322537422180176,
-6.335242748260498,
5.604761600494385,
2.189008951187134,
-8.4847... |
[H:38][c:16]1[c:17]([c:19]([c:21]([c:20]([c:18]1[H:40])[H:42])[C:14]2=[C:13]([C:10](=[N:3][O:5]2)[C:27]([H:51])([H:52])[N:23]3[C:15](=[C:12]([N:4]=[C:11]3[C@:29]([H:56])([C:28]([H:53])([H:54])[H:55])[O:6][H:33])[H:35])[H:37])[H:36])[H:41])[H:39].[H:60][C@@:31]([C:9](=[O:2])[N:22]([H:43])[C:26]([H:48])([H:49])[H:50])([C... | [
1.7880840301513672,
-4.644461154937744,
-1.4353009462356567,
-1.8004209995269775,
-2.2990779876708984,
-2.0638580322265625,
-0.3270989954471588,
4.497782230377197,
2.0156049728393555,
0.7735649943351746,
-0.7791879773139954,
2.916929006576538,
-0.4962669909000397,
4.958127021789551,
0.67... | [
-944838.75
] | [
-2.326564311981201,
2.3157544136047363,
-8.297181129455566,
0.5670371055603027,
10.460018157958984,
2.2667124271392822,
-1.782733678817749,
3.6435916423797607,
-13.569842338562012,
-5.227962493896484,
6.784179210662842,
2.997765064239502,
-9.019660949707031,
-22.510282516479492,
5.763679... |
[H:31][c:10]1[c:11]([c:15]([c:12]([c:14]2[c:13]1[C:23]([C:25]([C:24]2([H:48])[H:49])([H:50])[H:51])([H:46])[H:47])[H:33])[S:28](=[O:3])(=[O:4])[N:19]([H:37])[H:38])[H:32].[H:29][C:7]1=[C:8]([N:20]([C:9](=[N+:16]1[H:34])[H:30])[H:39])[C:26]([H:52])([H:53])[C@@:27]([H:54])([C:6](=[O:2])[N:17]([H:35])[C:22]([H:43])([H:44]... | [
0.3310689926147461,
-3.02968692779541,
3.8481380939483643,
-0.5569000244140625,
1.735748052597046,
2.897968053817749,
-1.6736270189285278,
1.7199840545654297,
-0.12247700244188309,
-1.8772300481796265,
4.156398773193359,
-0.5131180286407471,
-0.8663240075111389,
-2.773036003112793,
3.907... | [
-1050612.625
] | [
1.5715638399124146,
9.368180274963379,
-8.414509773254395,
8.216492652893066,
-11.521498680114746,
1.8169196844100952,
23.356578826904297,
13.27521800994873,
-24.49884033203125,
19.93267059326172,
-26.06817626953125,
-32.08266067504883,
21.870126724243164,
-28.393722534179688,
16.3676452... |
[H:37][c:15]1[c:16]([c:18]([c:20]2[c:19]([c:17]1[H:39])[C:12](=[C:14]([N:23]2[C:29]([H:55])([H:56])[C:28]([H:52])([H:53])[H:54])[H:36])[C:10]3=[N:4][N:22]([C:13](=[C:11]3[H:35])[C:7](=[O:1])[O:5][H:33])[C:27]([H:49])([H:50])[H:51])[H:40])[H:38].[H:60][C@@:31]([C:9](=[O:3])[N:21]([H:41])[C:26]([H:46])([H:47])[H:48])([C@... | [
-4.486793041229248,
-1.2639529705047607,
1.3551180362701416,
-1.7856240272521973,
-4.037199974060059,
3.1965270042419434,
1.624032974243164,
-1.0021519660949707,
2.2900190353393555,
-3.0775909423828125,
2.369009017944336,
-0.39990898966789246,
-2.29980206489563,
-1.8168549537658691,
1.49... | [
-944880.75
] | [
21.86172103881836,
-6.773071765899658,
3.8030893802642822,
-12.158677101135254,
2.773861885070801,
5.574535369873047,
-5.478558540344238,
-12.590106010437012,
-5.007516860961914,
-31.664806365966797,
-17.797216415405273,
10.515469551086426,
-12.646824836730957,
14.868502616882324,
-7.775... |
[H:39][c:13]1[c:14]([c:16]([c:18]2[c:17]([c:15]1[H:41])[C:12](=[C:11]([N:19]2[H:43])[H:38])[C:34]([H:69])([H:70])[C@@:35]([H:71])([C:10](=[O:4])[N:20]([H:44])[C:24]([H:49])([H:50])[H:51])[N:22]([H:45])[C:7](=[O:1])[C:23]([H:46])([H:47])[H:48])[H:42])[H:40].[H:63][C:30]1([C:28]([N:21]([C:29]([C:31]([C:33]1([H:68])[C:27]... | [
4.059349060058594,
-4.881563186645508,
4.703141212463379,
-8.219175338745117,
1.9708060026168823,
0.8153769969940186,
-2.5411760807037354,
2.1689400672912598,
-4.961805820465088,
6.880630970001221,
-1.9911049604415894,
0.8731629848480225,
-6.986393928527832,
3.8167951107025146,
1.2409989... | [
-1234770
] | [
-6.216073989868164,
-6.554975509643555,
5.290127754211426,
14.629034042358398,
21.439239501953125,
10.995718002319336,
-2.251288414001465,
-6.778687953948975,
8.988109588623047,
-9.266916275024414,
-4.205373287200928,
8.42410945892334,
-2.608879804611206,
-6.8090057373046875,
-12.1091909... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
4.809267997741699,
-2.8519489765167236,
-3.978729009628296,
4.184528827667236,
-2.030078887939453,
-3.060978889465332,
3.4303689002990723,
-1.400009036064148,
-3.561858892440796,
4.922257900238037,
-1.3730000257492065,
-2.5704689025878906,
3.68100905418396,
-2.6332390308380127,
-2.286849... | [
-233416.921875
] | [
-0.9862568378448486,
1.3017480373382568,
1.452401876449585,
-9.101180076599121,
11.961895942687988,
13.354058265686035,
7.645043849945068,
-7.379263401031494,
0.6673575639724731,
-3.3846628665924072,
-7.576586723327637,
-6.660520553588867,
5.791097164154053,
1.7399338483810425,
-8.759586... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
3.2229700088500977,
3.4893839359283447,
-0.27971601486206055,
-0.5441640019416809,
-3.3069629669189453,
5.874258041381836,
0.5315560102462769,
-2.9797439575195312,
5.110701084136963,
-1.6892149448394775,
-2.782254934310913,
5.359346866607666,
-3.3864970207214355,
-0.5963720083236694,
0.8... | [
-776683.9375
] | [
27.139686584472656,
1.594739556312561,
-9.409745216369629,
31.480501174926758,
7.775537490844727,
-46.63945770263672,
-13.8220853805542,
-16.465471267700195,
75.6873779296875,
13.514620780944824,
-8.384368896484375,
7.223989963531494,
17.887434005737305,
26.3419132232666,
-10.13671684265... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.336599111557007,
-0.8862199783325195,
-1.7748390436172485,
2.7118589878082275,
-0.06435000151395798,
-0.8570899963378906,
1.957698941230774,
0.5657200217247009,
-1.3579590320587158,
3.4495890140533447,
0.5927299857139587,
-0.36656999588012695,
2.2083489894866943,
-0.6675000190734863,
-... | [
-233418.40625
] | [
-0.2705296576023102,
0.351974219083786,
0.3920917212963104,
-9.743827819824219,
12.834912300109863,
14.329224586486816,
7.50901985168457,
-7.153944492340088,
1.0622632503509521,
-3.71539306640625,
-7.357774257659912,
-6.385628700256348,
5.623080253601074,
2.117018938064575,
-8.5133142471... |
[H:37][c:15]1[c:16]([c:18]([c:20]2[c:19]([c:17]1[H:39])[C:12](=[C:14]([N:23]2[C:29]([H:55])([H:56])[C:28]([H:52])([H:53])[H:54])[H:36])[C:10]3=[N:4][N:22]([C:13](=[C:11]3[H:35])[C:7](=[O:1])[O:5][H:33])[C:27]([H:49])([H:50])[H:51])[H:40])[H:38].[H:60][C@@:31]([C:9](=[O:3])[N:21]([H:41])[C:26]([H:46])([H:47])[H:48])([C@... | [
-3.643563985824585,
-1.1279540061950684,
-0.12243500351905823,
-0.7245380282402039,
-1.9578839540481567,
5.010737895965576,
0.9326480031013489,
-4.439287185668945,
1.001170039176941,
-2.1335389614105225,
2.564079999923706,
-1.6215540170669556,
-1.4853750467300415,
-1.701179027557373,
0.1... | [
-944880.3125
] | [
18.296987533569336,
-8.237533569335938,
4.615268707275391,
-0.25553375482559204,
-6.140508651733398,
-0.0417349711060524,
-0.17219899594783783,
2.6379075050354004,
-0.030815931037068367,
-31.1977596282959,
-17.28761100769043,
10.239302635192871,
-4.986215114593506,
14.042491912841797,
-1... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
4.586137771606445,
-2.5541090965270996,
-3.6448090076446533,
3.961397886276245,
-1.732239007949829,
-2.7270588874816895,
3.2072389125823975,
-1.1021699905395508,
-3.22792911529541,
4.699128150939941,
-1.075160026550293,
-2.236538887023926,
3.457879066467285,
-2.3353989124298096,
-1.95291... | [
-233416.96875
] | [
-0.9509668350219727,
1.2553967237472534,
1.4000182151794434,
-9.133179664611816,
12.004720687866211,
13.413390159606934,
7.639322280883789,
-7.369968891143799,
0.6827352643013,
-3.401463508605957,
-7.570641040802002,
-6.65266227722168,
5.787346363067627,
1.7588999271392822,
-8.7554187774... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.6936089992523193,
-1.362758994102478,
-2.3091189861297607,
3.068869113922119,
-0.5408899784088135,
-1.3913700580596924,
2.314708948135376,
0.08918000012636185,
-1.892238974571228,
3.8065989017486572,
0.11619000136852264,
-0.9008499979972839,
2.565359115600586,
-1.1440399885177612,
-0.6... | [
-233417.625
] | [
-0.6173408031463623,
0.8134056329727173,
0.9049557447433472,
-9.449737548828125,
12.434529304504395,
13.890374183654785,
7.583995342254639,
-7.277099132537842,
0.8531911373138428,
-3.5445566177368164,
-7.4760918617248535,
-6.533726692199707,
5.715016841888428,
1.920113444328308,
-8.65109... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.381227970123291,
-0.9457899928092957,
-1.8416290283203125,
2.756479024887085,
-0.12391000241041183,
-0.9238799810409546,
2.002329111099243,
0.5061500072479248,
-1.4247490167617798,
3.4942190647125244,
0.5331599712371826,
-0.4333600103855133,
2.2529690265655518,
-0.7270699739456177,
-0.... | [
-233418.28125
] | [
-0.3282020688056946,
0.43671417236328125,
0.48230069875717163,
-9.689725875854492,
12.752814292907715,
14.260516166687012,
7.513281345367432,
-7.165838241577148,
1.0258976221084595,
-3.687699556350708,
-7.363354682922363,
-6.398927688598633,
5.640719413757324,
2.0881407260894775,
-8.5379... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.0688390731811523,
-0.5288100242614746,
-1.374129056930542,
2.444098949432373,
0.2930600047111511,
-0.4563800096511841,
1.6899490356445312,
0.9231299757957458,
-0.957260012626648,
3.1818289756774902,
0.9501399993896484,
0.034129999577999115,
1.9405889511108398,
-0.3100999891757965,
0.31... | [
-233419.046875
] | [
0.26645636558532715,
-0.36286479234695435,
-0.4009675979614258,
-9.714947700500488,
12.804901123046875,
14.2859525680542,
7.665985584259033,
-7.257753849029541,
1.2668659687042236,
-3.971219778060913,
-7.479938507080078,
-6.450584411621094,
5.716782569885254,
2.34222412109375,
-8.6543102... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.291969060897827,
-0.8266500234603882,
-1.7080589532852173,
2.667228937149048,
-0.004780000075697899,
-0.7903100252151489,
1.913079023361206,
0.6252899765968323,
-1.2911789417266846,
3.4049689769744873,
0.6523000001907349,
-0.29978999495506287,
2.1637189388275146,
-0.6079400181770325,
-... | [
-233418.546875
] | [
-0.19845189154148102,
0.2613691985607147,
0.2895004153251648,
-9.77582836151123,
12.869131088256836,
14.381134986877441,
7.5201640129089355,
-7.161631107330322,
1.08034348487854,
-3.734832286834717,
-7.377999305725098,
-6.4026594161987305,
5.63552188873291,
2.139918327331543,
-8.53222084... |
[H:37][c:15]1[c:13]([n:5][c:14]2[c:16]([c:17]1[C:7](=[O:1])[N:20]3[C:26]([C@:30]([C:28]([C:27]([C:24]3([H:46])[H:47])([H:52])[H:53])([H:54])[H:55])([H:58])[C:9](=[O:3])[O:6][H:33])([H:50])[H:51])[C:11](=[C:12]([N:18]2[H:38])[H:35])[H:34])[H:36].[H:61][C@:32]1([C:31]([C:29]([C:25]([N:21]1[C:8](=[O:2])[C:22]([H:40])([H:4... | [
-0.4667080044746399,
-0.20970000326633453,
-1.3185440301895142,
3.8329739570617676,
1.694018006324768,
3.384411096572876,
-1.7593179941177368,
-5.944784164428711,
-1.577895998954773,
4.283160209655762,
2.7841110229492188,
-0.8144919872283936,
-2.803421974182129,
-1.035946011543274,
3.018... | [
-944905.0625
] | [
-8.284177780151367,
-4.670626640319824,
1.2964996099472046,
-0.5167298316955566,
-5.205587387084961,
-7.367720603942871,
12.105684280395508,
22.4551944732666,
10.95970344543457,
-5.76434850692749,
-5.411464691162109,
3.9505603313446045,
4.037865161895752,
-2.064474105834961,
5.3674139976... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.5848029851913452,
4.726008892059326,
-2.3535120487213135,
0.9038259983062744,
-5.063363075256348,
-2.6917059421539307,
0.30661100149154663,
-4.1153130531311035,
-3.4150431156158447,
0.8278369903564453,
-4.789303779602051,
-1.3457900285720825,
-1.6226780414581299,
-1.6965709924697876,
... | [
-776646.0625
] | [
-11.462667465209961,
7.315642833709717,
-3.223923683166504,
-25.80394172668457,
42.542518615722656,
6.538825988769531,
14.904394149780273,
-5.756595611572266,
31.7165584564209,
26.26034927368164,
-50.57135009765625,
2.586879253387451,
19.961374282836914,
-38.65755844116211,
94.8088760375... |
[H:39][c:17]1[c:13]([c:19]([c:14]([c:18]([c:21]1[C:28]([H:52])([H:53])[c:20]2[c:15]([c:11]([n:5][c:12]([c:16]2[H:38])[H:34])[H:33])[H:37])[H:40])[H:36])[N:23]([H:43])[C:7](=[O:1])[O:6][C:26]([H:46])([H:47])[H:48])[H:35].[H:61][C@@:32]([C:10](=[O:4])[N:24]([H:44])[C:29]([H:54])([H:55])[H:56])([C:31]([H:59])([H:60])[C:30... | [
-0.42593199014663696,
0.49003300070762634,
3.2410619258880615,
2.762986898422241,
2.875217914581299,
-5.231194972991943,
1.9928460121154785,
5.103590965270996,
-1.4335390329360962,
2.5566680431365967,
0.4903450012207031,
-1.1953070163726807,
-8.61298656463623,
-4.516671180725098,
1.31108... | [
-944899.0625
] | [
-1.8541284799575806,
25.127504348754883,
-22.565460205078125,
-3.9166388511657715,
1.338241696357727,
0.6211876273155212,
12.818580627441406,
18.83311653137207,
-0.48451343178749084,
0.9412122368812561,
5.133307933807373,
-3.852863073348999,
0.16881585121154785,
0.03904671594500542,
-1.2... |
[H:37][c:15]1[c:17]([c:20]2[c:19]([c:16]([c:18]1[C:14]3=[C:11]([N:4]=[C:10]([N:23]3[C:27]([H:49])([H:50])[H:51])[H:34])[H:35])[H:38])[C:12](=[C:13]([N:21]2[H:40])[C:7](=[O:1])[O:5][C:29]([H:55])([H:56])[C:28]([H:52])([H:53])[H:54])[H:36])[H:39].[H:60][C@@:31]([C:9](=[O:3])[N:22]([H:41])[C:26]([H:46])([H:47])[H:48])([C@... | [
2.217650890350342,
-2.7236719131469727,
4.146814823150635,
-0.214369997382164,
3.3733439445495605,
1.5637730360031128,
-2.840080976486206,
-0.4292899966239929,
-0.03502900153398514,
-2.588870048522949,
-1.7425270080566406,
-4.320497989654541,
3.755074977874756,
-1.0435199737548828,
3.813... | [
-944891.0625
] | [
23.19312286376953,
35.94520568847656,
-11.401617050170898,
-0.8937532901763916,
12.500594139099121,
-2.8607826232910156,
8.744556427001953,
-0.4377577006816864,
-0.9738638401031494,
10.912405014038086,
0.5994503498077393,
10.676614761352539,
-19.93659019470215,
2.3879482746124268,
-11.77... |
[H:35][c:14]1[c:15]([c:17]([c:19]2[c:18]([c:16]1[H:37])[C:13](=[C:10]([N:22]2[H:41])[H:34])[C:31]([H:59])([H:60])[C@@:32]([H:61])([C:9](=[O:4])[N:23]([H:42])[C:27]([H:50])([H:51])[H:52])[N:24]([H:43])[C:8](=[O:3])[C:25]([H:44])([H:45])[H:46])[H:38])[H:36].[H:47][C:26]([H:48])([H:49])[C:11]1=[C:12]([N:21]([C:7](=[O:2])[... | [
4.068786144256592,
-0.084648996591568,
4.415494918823242,
3.7376110553741455,
-4.405941963195801,
3.570502996444702,
1.3550269603729248,
3.4806320667266846,
-5.023439884185791,
1.0390310287475586,
-1.097411036491394,
-5.885940074920654,
-3.2155439853668213,
-2.613269090652466,
4.91218376... | [
-944897.5625
] | [
-6.00070858001709,
14.149807929992676,
1.2937520742416382,
5.958483695983887,
-14.613068580627441,
-8.369614601135254,
0.020230107009410858,
-7.834235668182373,
1.302696704864502,
3.1472389698028564,
7.106654167175293,
13.539385795593262,
-4.379678249359131,
-0.7589005827903748,
0.346444... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.890338897705078,
-0.29054000973701477,
-1.1069999933242798,
2.2655889987945557,
0.5313299894332886,
-0.18925000727176666,
1.5114400386810303,
1.1613999605178833,
-0.6901199817657471,
3.003329038619995,
1.1884100437164307,
0.3012700080871582,
1.7620790004730225,
-0.07182999700307846,
0.... | [
-233417.78125
] | [
1.0233837366104126,
-1.3976632356643677,
-1.5417760610580444,
-8.504377365112305,
11.255614280700684,
12.534701347351074,
8.832257270812988,
-8.455232620239258,
1.0449312925338745,
-4.218568801879883,
-8.768675804138184,
-7.66177225112915,
6.638902187347412,
2.3169164657592773,
-10.04740... |
[H:37][c:15]1[c:17]([c:20]2[c:19]([c:16]([c:18]1[C:14]3=[C:11]([N:4]=[C:10]([N:23]3[C:27]([H:49])([H:50])[H:51])[H:34])[H:35])[H:38])[C:12](=[C:13]([N:21]2[H:40])[C:7](=[O:1])[O:5][C:29]([H:55])([H:56])[C:28]([H:52])([H:53])[H:54])[H:36])[H:39].[H:60][C@@:31]([C:9](=[O:3])[N:22]([H:41])[C:26]([H:46])([H:47])[H:48])([C@... | [
-5.863862991333008,
4.759134769439697,
1.1872650384902954,
4.185825824737549,
-1.6301039457321167,
2.575284004211426,
4.96278190612793,
-6.080473899841309,
2.2998759746551514,
2.399657964706421,
0.1457429975271225,
-0.988099992275238,
-7.062205791473389,
4.393942832946777,
-0.74883902072... | [
-944887.9375
] | [
-18.421045303344727,
-10.566545486450195,
-39.069786071777344,
13.227096557617188,
6.2225542068481445,
3.8681790828704834,
-2.3331100940704346,
7.8946213722229,
-8.47278118133545,
-12.379708290100098,
5.33472204208374,
-0.4083576202392578,
21.090030670166016,
-1.1880362033843994,
5.71969... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.113468885421753,
-0.588379979133606,
-1.440919041633606,
2.4887290000915527,
0.2334900051355362,
-0.523169994354248,
1.7345689535140991,
0.8635600209236145,
-1.0240399837493896,
3.22645902633667,
0.8905699849128723,
-0.03265000134706497,
1.9852089881896973,
-0.36967000365257263,
0.2509... | [
-233419
] | [
0.14449703693389893,
-0.20048794150352478,
-0.22146156430244446,
-9.787073135375977,
12.884183883666992,
14.385540008544922,
7.59321403503418,
-7.193724155426025,
1.2360132932662964,
-3.9070076942443848,
-7.426661968231201,
-6.414648056030273,
5.666869163513184,
2.3055148124694824,
-8.57... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-5.022693157196045,
0.9109249711036682,
-0.5360440015792847,
-1.2932829856872559,
-5.660394191741943,
2.518083095550537,
-0.4891679883003235,
-6.251089096069336,
1.7785660028457642,
-1.4755059480667114,
-4.357265949249268,
2.211885929107666,
2.44684100151062,
-1.2925909757614136,
-1.3408... | [
-776655.0625
] | [
56.60075759887695,
-4.469702243804932,
4.151963710784912,
-68.915771484375,
-11.356080055236816,
10.009111404418945,
75.35868835449219,
-14.758687019348145,
-20.99317169189453,
-31.304868698120117,
20.185964584350586,
58.914825439453125,
7.299868106842041,
33.06382369995117,
-45.14020538... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.7564589977264404,
-0.11184000223875046,
-0.9066399931907654,
2.131709098815918,
0.7100300192832947,
0.011110000312328339,
1.377560019493103,
1.3401000499725342,
-0.48976001143455505,
2.8694489002227783,
1.367108941078186,
0.5016300082206726,
1.6281989812850952,
0.10688000172376633,
0.7... | [
-233412.546875
] | [
2.153831720352173,
-2.9440176486968994,
-3.2417407035827637,
-5.262698650360107,
6.994473934173584,
7.731688499450684,
11.694513320922852,
-11.505369186401367,
-0.013856318779289722,
-4.303084850311279,
-11.988546371459961,
-10.782390594482422,
8.98608684539795,
1.7012487649917603,
-13.5... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.6225790977478027,
0.06685999780893326,
-0.7062900066375732,
1.9978389739990234,
0.8887400031089783,
0.21145999431610107,
1.2436800003051758,
1.5187989473342896,
-0.2894099950790405,
2.7355690002441406,
1.545809030532837,
0.7019799947738647,
1.494318962097168,
0.28558000922203064,
0.985... | [
-233396.8125
] | [
4.291576385498047,
-5.863561153411865,
-6.449018955230713,
3.0436787605285645,
-4.0716776847839355,
-4.688833713531494,
18.500864028930664,
-18.930042266845703,
-3.2304468154907227,
-3.8167712688446045,
-19.789413452148438,
-18.460840225219727,
14.720914840698242,
-0.45129501819610596,
-... |
[H:29][C:10]1=[C:12]([S:5][C:14](=[C:11]1[H:30])[C:26]([H:50])([H:51])[N:19]([H:35])[C:7](=[O:2])[C:23]([H:41])([H:42])[H:43])[C:6](=[O:1])[C:22]([H:38])([H:39])[H:40].[H:31][C:13]1=[C:15]([N:21]([C:16](=[N+:17]1[H:33])[H:32])[H:37])[C:27]([H:52])([H:53])[C@@:28]([H:54])([C:9](=[O:4])[N:18]([H:34])[C:25]([H:47])([H:48]... | [
-2.534406900405884,
-2.7596631050109863,
2.90610408782959,
-2.3838019371032715,
0.6307510137557983,
-3.604736089706421,
2.7060060501098633,
3.6940269470214844,
-0.26457199454307556,
3.5978031158447266,
-0.48365500569343567,
-2.4655630588531494,
-3.3024399280548096,
0.25473299622535706,
0... | [
-1050610.625
] | [
-14.711076736450195,
13.604151725769043,
-4.726341247558594,
-7.548408031463623,
-2.737849712371826,
2.4938385486602783,
0.536196231842041,
7.172686576843262,
-5.983846187591553,
-4.637156963348389,
8.915477752685547,
8.185038566589355,
-19.357885360717773,
-24.066932678222656,
-9.481335... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
2.3996360301971436,
-0.3414340019226074,
-4.232297897338867,
-3.6508920192718506,
3.515363931655884,
-1.1623539924621582,
-4.244153022766113,
3.2808070182800293,
-0.019951999187469482,
-2.561269998550415,
2.7208900451660156,
-1.4463560581207275,
-2.0080831050872803,
-2.5764389038085938,
... | [
-776660.3125
] | [
-3.576003313064575,
-1.0021634101867676,
54.553070068359375,
9.922802925109863,
59.850364685058594,
14.540881156921387,
5.632055759429932,
-21.81573486328125,
-53.44013977050781,
-17.58609390258789,
37.73355484008789,
-51.57537841796875,
20.57415199279785,
76.56484985351562,
-64.68591308... |
[H:38][c:15]1[c:12]([c:11]([n:4][c:10]([c:19]1[C:7](=[O:1])[N:21]([H:41])[H:42])[H:34])[N:23]2[C:29]([C:27]([O:6][C:28]([C:30]2([H:57])[H:58])([H:53])[H:54])([H:51])[H:52])([H:55])[H:56])[H:35].[H:39][c:16]1[c:13]([c:18]([c:14]([c:17]([c:20]1[C:31]([H:59])([H:60])[C@@:32]([H:61])([C:9](=[O:3])[N:22]([H:43])[C:26]([H:48... | [
0.5326619744300842,
0.7643089890480042,
0.7267749905586243,
2.912450075149536,
3.465146064758301,
0.5963709950447083,
5.059864044189453,
0.20735999941825867,
2.3697140216827393,
-3.9574570655822754,
1.6315009593963623,
-0.46417900919914246,
1.9776240587234497,
-5.303530216217041,
-0.2890... | [
-944894.5625
] | [
9.269317626953125,
-36.4591178894043,
4.461026668548584,
-1.8749301433563232,
-4.88981819152832,
0.36492693424224854,
-5.557587623596191,
1.8304202556610107,
-6.862412929534912,
5.063374042510986,
12.106804847717285,
2.2377331256866455,
-18.697484970092773,
2.7073585987091064,
-3.6576542... |
[H:33][c:17]1[c:15]([c:18]([c:16]([c:19]([c:20]1[C:14]2=[C:11]([N:5]=[C:8]([N:22]2[C:23]([H:35])([H:36])[H:37])[H:28])[C:13]3=[C:9]([C:7]4=[N:4][N:2]=[N:3][C:10]4=[C:12]([N:21]3[H:34])[H:30])[H:29])[O:6][C:24]([H:38])([H:39])[C:27]5([C:25]([C:26]5([H:42])[H:43])([H:40])[H:41])[H:44])[H:32])[F:1])[H:31] | [
-0.24168099462985992,
-5.2600507736206055,
-0.18505500257015228,
0.9575889706611633,
1.1751530170440674,
-4.922476768493652,
0.7535979747772217,
2.3076930046081543,
-4.562586784362793,
0.4877760112285614,
0.18957099318504333,
-4.046300888061523,
-2.0390000343322754,
2.201709032058716,
1.... | [
-776671.0625
] | [
-12.494657516479492,
31.01970863342285,
-4.302464485168457,
15.0658597946167,
-111.83475494384766,
-58.369056701660156,
-3.3014039993286133,
100.46044158935547,
48.181007385253906,
22.752281188964844,
-42.74991989135742,
-41.315032958984375,
-44.86336898803711,
3.5438997745513916,
-31.21... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.1580889225006104,
-0.6479499936103821,
-1.5076990127563477,
2.53334903717041,
0.17393000423908234,
-0.5899500250816345,
1.7791990041732788,
0.8039900064468384,
-1.0908299684524536,
3.2710890769958496,
0.8309999704360962,
-0.09944000095129013,
2.029839038848877,
-0.4292300045490265,
0.1... | [
-233418.921875
] | [
0.03477182984352112,
-0.05211564898490906,
-0.05822144076228142,
-9.78213882446289,
12.894970893859863,
14.396947860717773,
7.530418872833252,
-7.134612083435059,
1.212627649307251,
-3.8716795444488525,
-7.349707126617432,
-6.345301151275635,
5.6210479736328125,
2.2724456787109375,
-8.50... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
3.4704790115356445,
-1.0649199485778809,
-1.9751989841461182,
2.8457388877868652,
-0.2430499941110611,
-1.0574500560760498,
2.091578960418701,
0.3870199918746948,
-1.5583189725875854,
3.583467960357666,
0.414029985666275,
-0.5669299960136414,
2.342219114303589,
-0.8462100028991699,
-0.28... | [
-233418.0625
] | [
-0.4274540841579437,
0.5679134130477905,
0.6289820075035095,
-9.631531715393066,
12.663752555847168,
14.155221939086914,
7.541327476501465,
-7.2104692459106445,
0.957217276096344,
-3.625161647796631,
-7.408683776855469,
-6.45414400100708,
5.669973850250244,
2.0211241245269775,
-8.5836648... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.667198896408081,
0.007300000172108412,
-0.7730699777603149,
2.042459011077881,
0.8291699886322021,
0.144679993391037,
1.2883100509643555,
1.4592390060424805,
-0.3562000095844269,
2.7801990509033203,
1.4862489700317383,
0.6351900100708008,
1.5389490127563477,
0.22600999474525452,
0.9188... | [
-233403.875
] | [
3.430539846420288,
-4.688627243041992,
-5.158931255340576,
-0.578812301158905,
0.774689793586731,
0.7310681343078613,
15.621451377868652,
-15.775814056396484,
-1.8042243719100952,
-4.093418598175049,
-16.466379165649414,
-15.177517890930176,
12.272717475891113,
0.5179239511489868,
-18.54... |
[H:31][c:10]1[c:11]([c:15]([c:12]([c:14]2[c:13]1[C:23]([C:25]([C:24]2([H:48])[H:49])([H:50])[H:51])([H:46])[H:47])[H:33])[S:28](=[O:3])(=[O:4])[N:19]([H:37])[H:38])[H:32].[H:29][C:7]1=[C:8]([N:20]([C:9](=[N+:16]1[H:34])[H:30])[H:39])[C:26]([H:52])([H:53])[C@@:27]([H:54])([C:6](=[O:2])[N:17]([H:35])[C:22]([H:43])([H:44]... | [
-3.7262940406799316,
0.8005290031433105,
-1.560850977897644,
-3.3409299850463867,
-3.654797077178955,
-0.3622489869594574,
0.13098299503326416,
0.10088100284337997,
3.895608901977539,
2.078052043914795,
-0.06534499675035477,
5.435831069946289,
-3.7305960655212402,
-0.15666399896144867,
-... | [
-1050614.75
] | [
-6.913763523101807,
16.28547477722168,
9.343445777893066,
-0.08584039658308029,
11.04511547088623,
-3.2387120723724365,
31.772567749023438,
23.852758407592773,
-7.084980487823486,
-5.4666361808776855,
33.67509460449219,
-27.617862701416016,
21.029155731201172,
30.954757690429688,
-19.266... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.7118289470672607,
-0.05226999893784523,
-0.8398600220680237,
2.0870890617370605,
0.769599974155426,
0.07789000123739243,
1.332929015159607,
1.3996690511703491,
-0.42298001050949097,
2.8248190879821777,
1.426679015159607,
0.5684099793434143,
1.5835789442062378,
0.1664399951696396,
0.852... | [
-233408.953125
] | [
2.7245638370513916,
-3.7204031944274902,
-4.094947338104248,
-3.305851936340332,
4.386849880218506,
4.80586576461792,
13.393647193908691,
-13.345341682434082,
-0.7654842138290405,
-4.218794345855713,
-13.936223983764648,
-12.694454193115234,
10.402588844299316,
1.2123727798461914,
-15.72... |
[H:32][c:11]1[c:15]([c:20]2[c:19]([c:14]([c:17]1[C:3]#[C:2][c:16]3[c:9]([c:12]([c:18]([c:13]([c:10]3[H:31])[H:34])[O:4][C:24]([H:42])([H:43])[C:26]([H:46])([H:47])[O:6][C:27]([H:48])([H:49])[C:25]([H:44])([H:45])[O:5][C:23]([H:40])([H:41])[C:22]([H:38])([H:39])[F:1])[H:33])[H:30])[H:35])[C:7](=[C:8]([N:21]2[H:37])[H:29... | [
1.93367600440979,
-4.645312786102295,
-0.7646939754486084,
-1.8554400205612183,
2.082159996032715,
-0.9701039791107178,
-3.045109987258911,
2.3177649974823,
-1.1319799423217773,
3.5301880836486816,
0.8361639976501465,
-0.054687999188899994,
4.841206073760986,
-3.618278980255127,
1.143321... | [
-772937.25
] | [
-17.335546493530273,
-13.05583667755127,
2.8529739379882812,
-38.04505157470703,
12.059182167053223,
-2.1528615951538086,
79.49989318847656,
-14.992859840393066,
9.083264350891113,
24.438770294189453,
-19.89462661743164,
-5.261964797973633,
-18.82266616821289,
-4.415633678436279,
0.00595... |
[H:32][c:11]1[c:15]([c:20]2[c:19]([c:14]([c:17]1[C:3]#[C:2][c:16]3[c:9]([c:12]([c:18]([c:13]([c:10]3[H:31])[H:34])[O:4][C:24]([H:42])([H:43])[C:26]([H:46])([H:47])[O:6][C:27]([H:48])([H:49])[C:25]([H:44])([H:45])[O:5][C:23]([H:40])([H:41])[C:22]([H:38])([H:39])[F:1])[H:33])[H:30])[H:35])[C:7](=[C:8]([N:21]2[H:37])[H:29... | [
-3.976818084716797,
0.04496999830007553,
0.013264000415802002,
1.6421289443969727,
1.4023150205612183,
0.025326000526547432,
1.878782033920288,
2.5491340160369873,
-0.23880299925804138,
-0.18341299891471863,
-3.7263870239257812,
1.296205997467041,
-2.8695669174194336,
-3.3487958908081055,
... | [
-772938.75
] | [
-10.297919273376465,
12.540060997009277,
8.514703750610352,
-2.8523027896881104,
5.496057510375977,
-3.7605955600738525,
9.945904731750488,
12.800004959106445,
-12.83459186553955,
3.733149528503418,
3.8303632736206055,
13.486644744873047,
7.845743179321289,
23.505313873291016,
8.41312026... |
[H:12][c:6]1[c:7]([c:9]([c:11]([c:10]([c:8]1[H:14])[H:16])[H:17])[H:15])[H:13].[H:3][C:2]([H:4])([H:5])[F:1] | [
2.801079034805298,
-0.1714099943637848,
-0.9734299778938293,
2.1763389110565186,
0.6504700183868408,
-0.05567999929189682,
1.4221899509429932,
1.2805290222167969,
-0.5565500259399414,
2.914078950881958,
1.3075389862060547,
0.43483999371528625,
1.672829031944275,
0.0473099984228611,
0.718... | [
-233415.03125
] | [
1.6959636211395264,
-2.3156204223632812,
-2.551769495010376,
-6.698202610015869,
8.872267723083496,
9.860939025878906,
10.430346488952637,
-10.151208877563477,
0.4871044456958771,
-4.300564765930176,
-10.55610179901123,
-9.391079902648926,
7.9430694580078125,
2.006558656692505,
-12.02781... |
[H:31][c:10]1[c:11]([c:15]([c:12]([c:14]2[c:13]1[C:23]([C:25]([C:24]2([H:48])[H:49])([H:50])[H:51])([H:46])[H:47])[H:33])[S:28](=[O:3])(=[O:4])[N:19]([H:37])[H:38])[H:32].[H:29][C:7]1=[C:8]([N:20]([C:9](=[N+:16]1[H:34])[H:30])[H:39])[C:26]([H:52])([H:53])[C@@:27]([H:54])([C:6](=[O:2])[N:17]([H:35])[C:22]([H:43])([H:44]... | [
0.497422993183136,
0.06315500289201736,
-4.901490211486816,
-2.053736925125122,
-2.025264024734497,
-1.9215929508209229,
-1.203570008277893,
-1.8034149408340454,
4.127079963684082,
-1.1230249404907227,
0.6103219985961914,
3.674999952316284,
0.14638499915599823,
0.529807984828949,
-3.8344... | [
-1050594.125
] | [
-1.593106746673584,
0.6748151779174805,
-0.24023430049419403,
7.611295700073242,
8.19465446472168,
-11.601569175720215,
20.750688552856445,
11.444504737854004,
-30.42814064025879,
34.747249603271484,
-23.90757179260254,
-9.090678215026855,
27.30980682373047,
6.197872638702393,
-23.684223... |
[H:37][c:15]1[c:17]([c:20]2[c:19]([c:16]([c:18]1[C:14]3=[C:11]([N:4]=[C:10]([N:23]3[C:27]([H:49])([H:50])[H:51])[H:34])[H:35])[H:38])[C:12](=[C:13]([N:21]2[H:40])[C:7](=[O:1])[O:5][C:29]([H:55])([H:56])[C:28]([H:52])([H:53])[H:54])[H:36])[H:39].[H:60][C@@:31]([C:9](=[O:3])[N:22]([H:41])[C:26]([H:46])([H:47])[H:48])([C@... | [
-3.01997709274292,
4.195383071899414,
1.7152329683303833,
-2.680424928665161,
-2.660320997238159,
1.3950690031051636,
1.9438259601593018,
-1.2321079969406128,
1.924630045890808,
5.2955851554870605,
-0.36977899074554443,
-0.5891320109367371,
-4.224454879760742,
3.8288989067077637,
-0.2166... | [
-944890.375
] | [
-18.677602767944336,
-10.54648494720459,
-37.622066497802734,
4.456456661224365,
-6.092397689819336,
0.0005680082831531763,
-5.053892135620117,
5.664933681488037,
-7.067198276519775,
-14.47044563293457,
7.141167163848877,
0.1739054024219513,
21.212108612060547,
-1.5614097118377686,
5.763... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.