smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
[H:35][C@@:17]([C:10](=[O:3])[N:11]([H:23])[C:15]([H:29])([H:30])[H:31])([C@@:18]([H:36])([C:16]([H:32])([H:33])[H:34])[O:7][H:22])[N:12]([H:24])[C:8](=[O:1])[C:13]([H:25])([H:26])[H:27].[H:28][C:14]([C:9](=[O:2])[O:4][H:19])([O:5][H:20])[O:6][H:21] | [
-2.081963062286377,
3.1923840045928955,
-2.5616049766540527,
1.3763259649276733,
-2.7481720447540283,
1.3769019842147827,
0.3139689862728119,
1.4627989530563354,
2.1217939853668213,
2.394958972930908,
-4.63375997543335,
2.1050009727478027,
0.7575470209121704,
-4.291591167449951,
-1.06388... | [
-621206.0625
] | [
-8.431614875793457,
1.6067945957183838,
-8.5618257522583,
3.7360265254974365,
-40.75107955932617,
-0.06886892765760422,
-2.9156055450439453,
-2.108616352081299,
-9.162443161010742,
-23.45846939086914,
1.459216833114624,
-22.776609420776367,
-6.752170562744141,
44.526336669921875,
16.8670... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
1.9590519666671753,
-0.6151769757270813,
-0.601157009601593,
-2.8284919261932373,
0.6986849904060364,
-0.2600319981575012,
-0.9676740169525146,
-3.728084087371826,
2.196755886077881,
-4.265807151794434,
-0.9195079803466797,
0.39500299096107483,
-0.2421640008687973,
-1.6333390474319458,
1... | [
-1799205.375
] | [
60.27144241333008,
-119.50321960449219,
5.589451789855957,
-0.2212149202823639,
12.113036155700684,
-33.74318313598633,
-15.919698715209961,
-22.491806030273438,
7.379704475402832,
-7.048592567443848,
18.941518783569336,
-23.624711990356445,
-6.235166549682617,
49.14946365356445,
-41.205... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
3.519489049911499,
-0.5163300037384033,
4.529468059539795,
1.7805089950561523,
-1.4912699460983276,
4.95399808883667,
4.150299072265625,
-1.4581689834594727,
3.1234889030456543,
2.348768949508667,
-2.8391189575195312,
6.013318061828613,
5.085008144378662,
-0.9739099740982056,
2.794249057... | [
-820114.375
] | [
-0.2710099220275879,
-0.9481813311576843,
-1.1047807931900024,
1.1026724576950073,
-0.5433657169342041,
0.8133237957954407,
3.211817741394043,
-8.59207534790039,
-12.706345558166504,
6.559831619262695,
-10.250328063964844,
9.857422828674316,
-7.903942108154297,
-3.463606595993042,
4.2222... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.9238790273666382,
1.8828489780426025,
1.6126190423965454,
0.18490000069141388,
0.9079099893569946,
2.037158966064453,
2.5546889305114746,
0.9409999847412109,
0.2066500037908554,
0.7531599998474121,
-0.4399400055408478,
3.096468925476074,
3.489408016204834,
1.4252690076828003,
-0.122589... | [
-820117.3125
] | [
1.490368366241455,
-3.307682991027832,
0.9059969186782837,
2.547769784927368,
-2.350762128829956,
2.153533935546875,
2.5729150772094727,
-9.335532188415527,
-11.969067573547363,
6.502477169036865,
-10.286287307739258,
10.129638671875,
-7.719156742095947,
-3.1929666996002197,
4.1269645690... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
1.7694649696350098,
6.1670451164245605,
-2.183784008026123,
1.4567270278930664,
-6.341944217681885,
3.166574001312256,
0.494255006313324,
0.26359501481056213,
0.22333599627017975,
1.8718949556350708,
-2.1509950160980225,
1.8242160081863403,
0.46323201060295105,
3.643671989440918,
-0.3565... | [
-1183241.375
] | [
-23.6669921875,
1.4605070352554321,
22.113679885864258,
-25.311920166015625,
-6.137186050415039,
-30.96190643310547,
43.44894027709961,
13.273026466369629,
19.018205642700195,
-1.8990200757980347,
-29.80020523071289,
-5.073730945587158,
1.661968469619751,
-30.642229080200195,
-0.10877773... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:10](=[C:11]2[H:28])[C:7](=[O:1])[O:5][H:27])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C@@:25]([H:48])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[C:22]([H:40])([H:41])[H:42])[N:19]([H:33])[C:8](=[O:2])[C:... | [
-0.5905550122261047,
3.2875750064849854,
-1.9625329971313477,
3.0552289485931396,
-2.547224998474121,
0.5098739862442017,
3.089337110519409,
1.7765040397644043,
-0.7036030292510986,
-6.749050140380859,
-1.0560150146484375,
2.3181660175323486,
-0.588916003704071,
4.261287212371826,
0.0806... | [
-2359110.25
] | [
-3.232849359512329,
10.449801445007324,
24.824621200561523,
1.6327937841415405,
5.482719421386719,
6.8233113288879395,
-11.594212532043457,
-1.1815663576126099,
-1.5470541715621948,
7.554653644561768,
5.372281551361084,
-6.226545810699463,
-15.71465015411377,
-16.959762573242188,
-5.2828... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
5.473730087280273,
1.1062730550765991,
-4.230344772338867,
-5.841091156005859,
-2.430449962615967,
1.8260459899902344,
0.40849798917770386,
0.6788489818572998,
1.0331180095672607,
-2.1051769256591797,
0.08502200245857239,
3.318814992904663,
2.5432279109954834,
1.1018890142440796,
-2.8843... | [
-1183287
] | [
0.7047014236450195,
11.943735122680664,
-21.3382511138916,
-6.1435041427612305,
-28.185152053833008,
-17.815017700195312,
-10.904909133911133,
-11.738954544067383,
-28.121137619018555,
-21.096485137939453,
-19.6282901763916,
-0.19717714190483093,
10.668330192565918,
9.57885456085205,
15.... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-0.234825000166893,
-0.3556309938430786,
-6.542663097381592,
-0.47580400109291077,
1.8252439498901367,
6.511460781097412,
-0.08386199921369553,
0.6392629742622375,
-0.5864059925079346,
-1.3191989660263062,
2.8394010066986084,
1.7853820323944092,
0.333530992269516,
-0.22401000559329987,
-... | [
-1183278.25
] | [
-12.538074493408203,
10.961896896362305,
-25.725215911865234,
-2.4786174297332764,
-3.6551640033721924,
-2.4246199131011963,
-10.839056015014648,
-3.9187424182891846,
26.82286262512207,
6.35822057723999,
-20.68227767944336,
23.24020767211914,
16.370811462402344,
-34.85021209716797,
-10.4... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-6.789568901062012,
1.7825629711151123,
1.5597939491271973,
3.4094629287719727,
-3.3851470947265625,
-2.7083840370178223,
0.3315050005912781,
0.4746530055999756,
-0.6376219987869263,
4.751223087310791,
0.16032899916172028,
-0.07046400010585785,
-2.7750279903411865,
1.4199490547180176,
2.... | [
-1183254.625
] | [
4.29651403427124,
-1.5149195194244385,
1.1631280183792114,
29.19710350036621,
-15.24907398223877,
-22.948143005371094,
-5.901129245758057,
-17.18501853942871,
3.07928204536438,
18.779586791992188,
4.606884002685547,
16.662858963012695,
-22.408220291137695,
-1.3833242654800415,
23.1575794... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-0.692438006401062,
5.229467868804932,
-4.150763034820557,
-0.5770779848098755,
-4.965232849121094,
5.361615180969238,
0.08250699937343597,
-0.7914860248565674,
-0.34674400091171265,
1.331658959388733,
-1.1416740417480469,
4.01962423324585,
0.8884980082511902,
3.0691490173339844,
-2.7307... | [
-1183252.875
] | [
-1.5954890251159668,
3.9532177448272705,
-15.020553588867188,
-20.753036499023438,
12.979243278503418,
-55.97938919067383,
-0.10459178686141968,
28.439619064331055,
11.328704833984375,
14.637441635131836,
7.901585578918457,
14.047087669372559,
-15.356339454650879,
-45.7978515625,
-11.500... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-3.960921049118042,
-3.9799230098724365,
3.501481056213379,
-3.8101999759674072,
-3.2017970085144043,
2.6438159942626953,
2.9443089962005615,
0.9598169922828674,
2.0237209796905518,
3.483966112136841,
2.009766101837158,
1.3579210042953491,
0.5356780290603638,
-2.4651570320129395,
3.14373... | [
-698374.875
] | [
0.55239337682724,
33.570716857910156,
-32.35392761230469,
25.738733291625977,
-31.377168655395508,
34.56149673461914,
-25.526269912719727,
-20.371850967407227,
2.565775156021118,
-17.5710391998291,
9.212502479553223,
-32.14814376831055,
-66.24897766113281,
-20.820337295532227,
-23.295194... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
1.0020289421081543,
-0.3930499851703644,
-0.04345100000500679,
-3.6919209957122803,
0.36277300119400024,
-0.6842550039291382,
-1.6177870035171509,
-3.312800884246826,
2.7306020259857178,
-5.017446994781494,
-1.3389430046081543,
0.0949380025267601,
-1.1242280006408691,
-1.2812169790267944,
... | [
-1799205.5
] | [
21.298717498779297,
29.626680374145508,
29.619787216186523,
-19.362823486328125,
-14.644571304321289,
10.239033699035645,
-37.890628814697266,
-12.437444686889648,
2.5195472240448,
-76.04440307617188,
30.00390625,
-43.60575866699219,
-44.63085174560547,
24.33842658996582,
-31.64393424987... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
2.089237928390503,
-0.3624970018863678,
1.0611690282821655,
-2.6112329959869385,
0.9737640023231506,
-0.1087689995765686,
-1.3282580375671387,
-3.40339994430542,
2.766530990600586,
-4.143489837646484,
-0.7698950171470642,
0.09935600310564041,
-0.4428960084915161,
-1.2914429903030396,
1.8... | [
-1799195.875
] | [
9.057172775268555,
9.163086891174316,
-29.399526596069336,
-36.63664627075195,
-9.977469444274902,
-20.487163543701172,
4.640316963195801,
-36.2967414855957,
-4.926021575927734,
14.022567749023438,
58.598785400390625,
-20.454021453857422,
19.321014404296875,
-10.223923683166504,
19.05543... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:7](=[O:1])[C:10](=[C:11]2[O:5][H:27])[H:28])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
3.5913450717926025,
1.5871870517730713,
2.1541690826416016,
-1.614725947380066,
2.0746910572052,
-4.18881893157959,
-2.903290033340454,
-1.6981470584869385,
-1.6279569864273071,
-1.7906080484390259,
-3.357893943786621,
5.644653797149658,
1.8097660541534424,
0.8110929727554321,
6.33879804... | [
-2359106
] | [
-25.8004093170166,
-32.9952392578125,
-21.10394859313965,
4.602444171905518,
-4.73971700668335,
1.5486881732940674,
3.049838066101074,
7.304018497467041,
0.1320565938949585,
7.080958366394043,
6.316452503204346,
-6.110451698303223,
-12.734274864196777,
-16.85468101501465,
-11.34881877899... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-3.418757915496826,
0.21210099756717682,
-6.6473588943481445,
4.988101959228516,
0.26061299443244934,
5.213554859161377,
0.053001999855041504,
0.9628509879112244,
-0.25776100158691406,
2.4089949131011963,
2.2246510982513428,
1.983525037765503,
-1.2312910556793213,
0.8563460111618042,
-3.... | [
-1183251
] | [
-27.00149154663086,
-20.370071411132812,
-6.1399641036987305,
-20.653993606567383,
18.881507873535156,
-27.48079490661621,
-17.382078170776367,
-3.1824886798858643,
-1.9385885000228882,
-17.409730911254883,
-42.3969612121582,
13.655477523803711,
-44.87815856933594,
-30.549968719482422,
-... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
3.3248989582061768,
-0.22373999655246735,
4.1737589836120605,
1.585929036140442,
-1.19868004322052,
4.598288059234619,
3.9557080268859863,
-1.1655900478363037,
2.7677791118621826,
2.154179096221924,
-2.5465290546417236,
5.6576080322265625,
4.890428066253662,
-0.6813200116157532,
2.438539... | [
-820114.4375
] | [
-0.2774845063686371,
-0.9281089305877686,
-1.1234824657440186,
1.0983715057373047,
-0.5330561995506287,
0.8022316694259644,
3.206691265106201,
-8.589311599731445,
-12.708520889282227,
6.5522942543029785,
-10.258973121643066,
9.850289344787598,
-7.912026882171631,
-3.4635674953460693,
4.2... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
2.420027017593384,
-3.5951650142669678,
-5.8420329093933105,
-2.2721900939941406,
4.9494547843933105,
4.004798889160156,
-0.27877798676490784,
-1.0001920461654663,
0.6242139935493469,
-2.1294620037078857,
0.14075399935245514,
3.2184929847717285,
2.018923044204712,
-1.3677619695663452,
-3... | [
-1183283.125
] | [
5.0210723876953125,
-6.940406799316406,
-13.79494857788086,
-0.8435006141662598,
4.422832489013672,
10.326148986816406,
-0.18133574724197388,
8.345406532287598,
-3.740247964859009,
-15.001591682434082,
28.402908325195312,
8.572794914245605,
-0.14866164326667786,
-23.975688934326172,
11.7... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
3.130319118499756,
0.06883999705314636,
3.818037986755371,
1.3913389444351196,
-0.9060999751091003,
4.242578029632568,
3.7611188888549805,
-0.873009979724884,
2.412069082260132,
1.9595990180969238,
-2.253948926925659,
5.3018879890441895,
4.69583797454834,
-0.38874000310897827,
2.08282899... | [
-820114.5625
] | [
-0.29928937554359436,
-0.8922603726387024,
-1.143543004989624,
1.0948104858398438,
-0.5083792805671692,
0.7770910859107971,
3.193786144256592,
-8.59003734588623,
-12.712027549743652,
6.538440704345703,
-10.259075164794922,
9.856073379516602,
-7.911259651184082,
-3.4584767818450928,
4.222... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
0.9521710276603699,
3.204632043838501,
6.232256889343262,
-0.41479599475860596,
-1.2322059869766235,
-6.066825866699219,
-0.1053289994597435,
0.371425986289978,
-0.5020120143890381,
-0.7658550143241882,
-3.7731330394744873,
-2.2957870960235596,
1.3960570096969604,
0.8074110150337219,
3.6... | [
-1183281.125
] | [
2.4040303230285645,
12.160064697265625,
21.250564575195312,
-5.112267971038818,
10.079435348510742,
-6.166998863220215,
-0.4791369140148163,
-21.86219024658203,
0.9147648811340332,
-14.023387908935547,
40.228023529052734,
-24.15972137451172,
-0.25193479657173157,
21.34241485595703,
-12.7... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
3.9524309635162354,
-6.025722980499268,
0.19650299847126007,
-2.770530939102173,
4.16114616394043,
-3.57490611076355,
0.28440600633621216,
0.4140529930591583,
-0.2273630052804947,
-3.284846067428589,
2.8147220611572266,
1.0713649988174438,
1.7240619659423828,
-3.266571044921875,
1.899700... | [
-1183287.75
] | [
-7.676497936248779,
0.6954745650291443,
-10.647592544555664,
-1.8102625608444214,
-10.959826469421387,
-2.920288324356079,
-11.229985237121582,
3.4358322620391846,
9.584978103637695,
9.802435874938965,
10.045804977416992,
-11.44417953491211,
20.549827575683594,
9.092867851257324,
-17.738... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-6.3632588386535645,
1.2612069845199585,
-2.781899929046631,
6.356357097625732,
-2.9261419773101807,
2.4611430168151855,
0.49520599842071533,
1.2877769470214844,
0.004970000125467777,
3.841200113296509,
0.3807539939880371,
0.5211830139160156,
-3.9176321029663086,
0.9874969720840454,
-0.7... | [
-1183283.75
] | [
-4.318200588226318,
0.386572927236557,
8.30059814453125,
-11.64374828338623,
-14.013479232788086,
-5.013685703277588,
-9.008427619934082,
-19.788619995117188,
-2.5977888107299805,
6.0195112228393555,
-26.09371566772461,
16.233701705932617,
13.61889934539795,
7.303965091705322,
-5.3109483... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:10](=[C:11]2[H:28])[C:7](=[O:1])[O:5][H:27])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
4.036945819854736,
1.500452995300293,
1.5736199617385864,
-3.482897996902466,
2.4242169857025146,
-3.7008860111236572,
-3.3773250579833984,
-1.4923230409622192,
-1.2248189449310303,
-2.1607871055603027,
-2.8406920433044434,
5.835694789886475,
3.930159091949463,
2.5284230709075928,
3.5876... | [
-2359105.5
] | [
-3.4683499336242676,
11.081998825073242,
24.279388427734375,
-3.897552967071533,
2.5560171604156494,
1.5635595321655273,
6.025437831878662,
8.11271858215332,
-3.826122760772705,
7.788822174072266,
5.647858142852783,
-6.6289825439453125,
-14.18812084197998,
-17.863393783569336,
-4.4764924... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:7](=[O:1])[C:10](=[C:11]2[O:5][H:27])[H:28])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C@@:25]([H:48])([C:23]([H:43])([H:44])[H:45])[C:24]([H:46])([H:47])[C:22]([H:40])([H:41])[H:42])[N:19]([H:33])[C:8](=[O:2])[C:... | [
0.6128479838371277,
4.642470836639404,
1.7960939407348633,
3.0978379249572754,
-4.349230766296387,
-2.276909112930298,
0.7405200004577637,
0.08887500315904617,
-4.06117582321167,
-4.748629093170166,
-0.29684001207351685,
5.329555988311768,
-1.1295380592346191,
3.862560987472534,
5.996788... | [
-2359105.25
] | [
-27.837553024291992,
-33.186729431152344,
-19.76533317565918,
4.815481662750244,
-4.0026936531066895,
3.7702813148498535,
-1.3606597185134888,
-1.6105477809906006,
6.598594665527344,
6.739475250244141,
6.4043049812316895,
-5.61718225479126,
-12.952345848083496,
-16.931568145751953,
-11.3... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-2.1472549438476562,
6.547635078430176,
1.8531160354614258,
2.540191888809204,
-6.922577857971191,
-0.9527530074119568,
0.339819997549057,
-0.07420200109481812,
-0.7525050044059753,
0.21990400552749634,
-3.720329999923706,
1.534472942352295,
-1.0344289541244507,
3.608452081680298,
1.3594... | [
-1183265.875
] | [
12.50459098815918,
-12.460206985473633,
-5.669653415679932,
-19.026439666748047,
12.91655445098877,
-4.455087184906006,
-28.601591110229492,
-3.5331785678863525,
24.792051315307617,
14.53310489654541,
-39.91305160522461,
-52.529170989990234,
-4.821532726287842,
-18.018346786499023,
-14.5... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
4.495814800262451,
4.932290077209473,
-1.7535370588302612,
-5.569811820983887,
-1.8630609512329102,
2.6199820041656494,
0.1925390064716339,
-0.6941400170326233,
-1.0250569581985474,
-2.548006057739258,
-2.9151830673217773,
-1.0757520198822021,
3.0343430042266846,
2.6447649002075195,
-0.1... | [
-1183280.875
] | [
23.92201805114746,
13.67293643951416,
-23.181196212768555,
-3.6827712059020996,
14.237067222595215,
1.9805736541748047,
-2.317777395248413,
-12.635268211364746,
-6.573974609375,
-11.00760555267334,
15.725223541259766,
6.802578449249268,
2.080843210220337,
-8.585652351379395,
-3.214406251... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.690379023551941,
2.2339489459991455,
1.185770034790039,
-0.04859999939799309,
1.2590090036392212,
1.610298991203308,
2.321178913116455,
1.2920989990234375,
-0.220210000872612,
0.5196599960327148,
-0.08884000033140182,
2.669619083404541,
3.255898952484131,
1.7763689756393433,
-0.5494499... | [
-820094.6875
] | [
15.135102272033691,
-24.61577606201172,
19.069503784179688,
15.058030128479004,
-19.797060012817383,
18.902027130126953,
4.103105545043945,
-15.130681991577148,
-7.625002384185791,
7.008610248565674,
-11.308446884155273,
10.786871910095215,
-7.148106575012207,
-2.926422595977783,
4.22099... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.001708984375,
1.7658189535140991,
1.7549090385437012,
0.26273998618125916,
0.790880024433136,
2.179439067840576,
2.632519006729126,
0.8239700198173523,
0.3489300012588501,
0.8309900164604187,
-0.5569700002670288,
3.2387590408325195,
3.5672390460968018,
1.3082389831542969,
0.01968999952... | [
-820118.1875
] | [
0.21786734461784363,
-1.3520102500915527,
-0.6726581454277039,
1.5360592603683472,
-0.8621891140937805,
0.8490111231803894,
2.6897289752960205,
-8.865617752075195,
-12.305560111999512,
6.459898948669434,
-10.283148765563965,
10.030680656433105,
-7.791752338409424,
-3.24221134185791,
4.14... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.5465590953826904,
0.946590006351471,
2.7509090900421143,
0.8075799942016602,
-0.028349999338388443,
3.17543888092041,
3.177359104156494,
0.004739999771118164,
1.3449289798736572,
1.3758389949798584,
-1.3761990070343018,
4.234747886657715,
4.11207914352417,
0.4890100061893463,
1.0156899... | [
-820115.5625
] | [
-0.4847802519798279,
-0.5454503893852234,
-1.3807047605514526,
1.0007132291793823,
-0.3085364103317261,
0.5626495480537415,
3.0796968936920166,
-8.558156967163086,
-12.72416877746582,
6.477945804595947,
-10.282980918884277,
9.862385749816895,
-7.901399612426758,
-3.41316294670105,
4.2154... |
[H:35][C@@:17]([C:10](=[O:3])[N:11]([H:23])[C:15]([H:29])([H:30])[H:31])([C@@:18]([H:36])([C:16]([H:32])([H:33])[H:34])[O:7][H:22])[N:12]([H:24])[C:8](=[O:1])[C:13]([H:25])([H:26])[H:27].[H:28][C:14]([C:9](=[O:2])[O:4][H:19])([O:5][H:20])[O:6][H:21] | [
2.12518310546875,
-2.887502908706665,
2.890084981918335,
-1.8711999654769897,
2.836817979812622,
-4.316285133361816,
-1.3580809831619263,
1.2447140216827393,
1.6546419858932495,
-0.986624002456665,
2.2289440631866455,
-2.317816972732544,
0.3297039866447449,
2.2489969730377197,
-5.8132791... | [
-621210.25
] | [
10.084609985351562,
-5.73464822769165,
1.799201250076294,
29.103012084960938,
-16.437870025634766,
27.097787857055664,
4.627853870391846,
-5.660458564758301,
-4.223263740539551,
12.502721786499023,
-1.9543101787567139,
-30.56084632873535,
-15.4984712600708,
36.46064758300781,
22.88541412... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
1.4877359867095947,
4.276887893676758,
4.956079959869385,
-1.9826509952545166,
-0.7957659959793091,
-5.827045917510986,
0.6518499851226807,
-0.2860899865627289,
-0.5955349802970886,
-2.50019907951355,
-3.486004114151001,
-1.4338899850845337,
1.5007400512695312,
1.1418960094451904,
3.6395... | [
-1183245
] | [
51.97124099731445,
48.61002731323242,
19.120223999023438,
36.41721725463867,
-0.860686719417572,
23.45944595336914,
-7.491636753082275,
-17.9000301361084,
26.333663940429688,
14.185931205749512,
35.48891830444336,
-27.386428833007812,
-23.927146911621094,
3.5125560760498047,
-10.47437858... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.9627989530563354,
1.8243390321731567,
1.6837689876556396,
0.22382000088691711,
0.849399983882904,
2.1082990169525146,
2.593609094619751,
0.8824899792671204,
0.27779000997543335,
0.7920799851417542,
-0.49845999479293823,
3.167618989944458,
3.528317928314209,
1.3667500019073486,
-0.05144... | [
-820117.9375
] | [
0.7940945625305176,
-2.1859164237976074,
0.025880543515086174,
1.959207534790039,
-1.4804880619049072,
1.385727882385254,
2.621242046356201,
-9.063191413879395,
-12.158823013305664,
6.467735767364502,
-10.280946731567383,
10.066004753112793,
-7.751499652862549,
-3.2161755561828613,
4.135... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-4.998291015625,
5.447713851928711,
-0.48189499974250793,
3.145214080810547,
-5.548685073852539,
0.976768970489502,
0.09433600306510925,
0.4060570001602173,
0.8642680048942566,
1.6100939512252808,
-1.7186030149459839,
2.7092959880828857,
-2.439655065536499,
2.6669108867645264,
0.39806300... | [
-1183258
] | [
-65.65237426757812,
-48.49776840209961,
63.412296295166016,
-0.19860723614692688,
-19.987728118896484,
-2.5972707271575928,
-14.78899097442627,
11.394535064697266,
-45.66268539428711,
20.367204666137695,
-3.7663443088531494,
-3.1179065704345703,
28.83350944519043,
-14.531094551086426,
12... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-2.7232348918914795,
6.485824108123779,
0.7579290270805359,
2.806792974472046,
-6.385786056518555,
-1.4984209537506104,
0.17168499529361725,
-0.09197399765253067,
-0.3674919903278351,
0.10809600353240967,
-4.248545169830322,
1.3964569568634033,
-1.4340499639511108,
3.6081559658050537,
1.... | [
-1183284.125
] | [
-20.793987274169922,
26.193401336669922,
15.179326057434082,
17.707828521728516,
6.052701950073242,
4.313274383544922,
-12.867471694946289,
1.5116182565689087,
6.378454208374023,
8.507415771484375,
14.732010841369629,
-26.965713500976562,
4.943769931793213,
-5.157736778259277,
-15.752802... |
[H:23][C:7]1=[C:9]([C:14](=[S:3]=[C:12]1[C:13]2=[C:8]([C:11](=[C:16]([S:5]2)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24])[C:15]3=[C:10]([C:17](=[C:6]([S:4]3)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[H:25] | [
-5.09612512588501,
2.4694809913635254,
3.0822319984436035,
2.506441116333008,
-5.301283836364746,
-2.1570839881896973,
-0.2972579896450043,
1.095015048980713,
-1.2274789810180664,
1.1579749584197998,
-1.140159010887146,
-3.935650110244751,
-2.697226047515869,
2.517627000808716,
0.6162260... | [
-1183222.5
] | [
8.13089370727539,
-71.2630386352539,
28.2968807220459,
18.2294979095459,
-10.69340705871582,
-4.222364902496338,
-1.0188266038894653,
0.20048557221889496,
61.13264465332031,
18.109060287475586,
-27.73149871826172,
47.213016510009766,
38.31394577026367,
-15.59076976776123,
-26.61950111389... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
1.1435530185699463,
-0.2112780064344406,
1.6283730268478394,
-1.791174054145813,
1.2215139865875244,
-2.1873068809509277,
-3.541599988937378,
-1.4893100261688232,
2.075900077819824,
-3.8644559383392334,
0.24150699377059937,
-2.3329029083251953,
-1.7456860542297363,
-0.19207699596881866,
... | [
-1799222.5
] | [
7.127213478088379,
-13.235175132751465,
-8.848669052124023,
-3.265721559524536,
4.204558372497559,
-46.53504943847656,
-35.15475845336914,
-29.11693000793457,
-8.403328895568848,
22.134803771972656,
48.0484619140625,
-9.269716262817383,
32.444000244140625,
10.14134407043457,
-32.50817489... |
[H:24][C:8]1=[C:11]([C:16](=[S:5]=[C:13]1[C:12]2=[C:7]([C:9](=[C:14]([S:3]2)[C:15]3=[C:10]([C:17](=[C:6]([S:4]3)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[H:25])[H:23])[C:18]([H:28])([H:29])[O:1][H:20])[H:27] | [
5.831764221191406,
-1.6112689971923828,
3.24059796333313,
-5.904305934906006,
2.243788003921509,
-2.509493112564087,
0.6923930048942566,
0.9560040235519409,
-0.3642280101776123,
-1.7392929792404175,
3.0355160236358643,
-0.7218589782714844,
2.9650790691375732,
-2.65244197845459,
0.7883949... | [
-1183226.75
] | [
-40.02705383300781,
5.316422462463379,
54.59297561645508,
-2.034372091293335,
-26.154333114624023,
16.224573135375977,
-29.948848724365234,
-43.50297546386719,
-12.302379608154297,
-56.24026107788086,
-16.28103256225586,
-12.985367774963379,
-47.82567596435547,
-8.901991844177246,
33.009... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
5.640100002288818,
-3.6009581089019775,
2.248353958129883,
-6.053033828735352,
0.9502379894256592,
-3.0264620780944824,
0.5651860237121582,
0.940858006477356,
-0.2468699961900711,
-1.8346949815750122,
2.884929895401001,
-1.6081459522247314,
2.8564488887786865,
-2.1407179832458496,
1.9399... | [
-1183287.5
] | [
7.532571315765381,
-21.641990661621094,
-32.58488082885742,
0.6191492080688477,
-10.843061447143555,
-18.757057189941406,
-15.700701713562012,
-8.812703132629395,
2.538489580154419,
-21.011953353881836,
-12.994502067565918,
-6.023631572723389,
4.538360118865967,
-4.848672866821289,
9.339... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
3.7559540271759033,
-5.844837188720703,
1.106758952140808,
-3.280329942703247,
2.8901009559631348,
-4.072288990020752,
0.3240100145339966,
0.4952180087566376,
-0.30675598978996277,
-2.934670925140381,
3.568687915802002,
0.8054289817810059,
1.5736780166625977,
-2.7605459690093994,
2.38326... | [
-1183257
] | [
-35.974727630615234,
23.83390235900879,
-12.051529884338379,
17.338165283203125,
13.248887062072754,
-6.925248146057129,
-21.97633934020996,
11.260821342468262,
4.135232925415039,
30.516836166381836,
-15.949047088623047,
-51.365882873535156,
20.468584060668945,
-4.143021583557129,
-21.06... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-4.729673862457275,
-5.351263046264648,
1.4663219451904297,
2.998745918273926,
5.478390216827393,
-2.0508060455322266,
0.9245020151138306,
-0.7451289892196655,
0.4977189898490906,
2.7572340965270996,
1.92979097366333,
0.8909990191459656,
-3.2732748985290527,
-2.357775926589966,
0.4446679... | [
-1183250.625
] | [
-10.440098762512207,
26.321929931640625,
-9.149369239807129,
20.39442253112793,
57.84434127807617,
1.5561861991882324,
-25.95163345336914,
-15.802395820617676,
16.64946746826172,
12.11863899230957,
21.217132568359375,
-10.993127822875977,
-30.809526443481445,
12.234667778015137,
-22.2799... |
[H:30][c:13]1[c:12]([c:15]([c:14]([c:17]2[c:16]1[O:6][C:7](=[O:1])[C:10](=[C:11]2[O:5][H:27])[H:28])[H:31])[Br:4])[H:29].[H:49][C@@:26]([C:9](=[O:3])[N:18]([H:32])[C:21]([H:37])([H:38])[H:39])([C:25]([H:47])([H:48])[C:24]([H:46])([C:22]([H:40])([H:41])[H:42])[C:23]([H:43])([H:44])[H:45])[N:19]([H:33])[C:8](=[O:2])[C:20... | [
5.965384006500244,
0.7631279826164246,
-5.268466949462891,
-4.15591287612915,
1.3432899713516235,
3.4491710662841797,
0.5628589987754822,
0.5093830227851868,
3.851464033126831,
0.623786985874176,
-4.312704086303711,
-1.8996779918670654,
4.147004127502441,
-0.08017700165510178,
-1.1134940... | [
-2359100.5
] | [
-25.804088592529297,
-33.991241455078125,
-20.26412582397461,
7.697751522064209,
-4.080793380737305,
0.06691350787878036,
-6.866993427276611,
-11.727042198181152,
-10.264869689941406,
7.824841499328613,
4.628264427185059,
-6.563864707946777,
-12.176712036132812,
-17.989891052246094,
-11.... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
1.8849589824676514,
1.9413690567016602,
1.5414789915084839,
0.14598999917507172,
0.9664300084114075,
1.9660090208053589,
2.5157690048217773,
0.9995200037956238,
0.1354999989271164,
0.7142400145530701,
-0.38141998648643494,
3.025329113006592,
3.450489044189453,
1.4837889671325684,
-0.1937... | [
-820116.25
] | [
2.411714553833008,
-4.730350494384766,
2.0461530685424805,
3.385603189468384,
-3.590566396713257,
3.260131597518921,
2.5325236320495605,
-9.7200288772583,
-11.695528984069824,
6.545600414276123,
-10.315600395202637,
10.17941951751709,
-7.670477390289307,
-3.158367872238159,
4.11545228958... |
[H:24][C:8]1=[C:11]([C:16](=[S:5]=[C:13]1[C:12]2=[C:7]([C:9](=[C:14]([S:3]2)[C:15]3=[C:10]([C:17](=[C:6]([S:4]3)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[H:25])[H:23])[C:18]([H:28])([H:29])[O:1][H:20])[H:27] | [
-4.573775768280029,
-5.472343921661377,
2.8184421062469482,
5.218051910400391,
3.616115093231201,
-1.6891549825668335,
-0.8286470174789429,
0.9691540002822876,
0.3767090141773224,
0.5603860020637512,
4.1250901222229,
-0.5926520228385925,
-1.4356249570846558,
-3.4994070529937744,
1.245375... | [
-1183235.125
] | [
-26.901912689208984,
-11.396530151367188,
6.3519511222839355,
8.149264335632324,
-0.79563969373703,
8.510222434997559,
-36.56090545654297,
37.843013763427734,
-10.371260643005371,
31.469484329223633,
-24.289377212524414,
-28.105499267578125,
-35.48891067504883,
13.635102272033691,
5.6826... |
[H:19][c:13]1[c:15]([c:18]([c:16]([c:14]([c:17]1[F:11])[H:20])[H:22])[F:12])[H:21].[H:5][C:3]([H:6])([H:7])[S:1][S:2][C:4]([H:8])([H:9])[H:10] | [
2.468719005584717,
1.0636190176010132,
2.608618974685669,
0.7297400236129761,
0.08867999911308289,
3.033149003982544,
3.0995290279388428,
0.12177000194787979,
1.2026400566101074,
1.2979999780654907,
-1.2591700553894043,
4.092469215393066,
4.0342488288879395,
0.6060400009155273,
0.8733999... | [
-820115.875
] | [
-0.5264405012130737,
-0.43441012501716614,
-1.4659961462020874,
0.9520459175109863,
-0.22479254007339478,
0.4707128405570984,
3.0524563789367676,
-8.553600311279297,
-12.72929573059082,
6.4686808586120605,
-10.281707763671875,
9.868134498596191,
-7.9006028175354,
-3.3981480598449707,
4.2... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
2.84484601020813,
-2.4546608924865723,
-0.04757000133395195,
-1.1020129919052124,
-0.0650549978017807,
-1.9484490156173706,
-1.4100040197372437,
-3.954632043838501,
1.7850830554962158,
-2.9862380027770996,
-0.17377400398254395,
-0.6316400170326233,
0.06531400233507156,
-2.863682985305786,
... | [
-1799203.5
] | [
-24.409107208251953,
78.66033935546875,
-39.239662170410156,
40.431888580322266,
26.271867752075195,
-30.083051681518555,
-5.0066752433776855,
-26.536760330200195,
17.716304779052734,
51.02763748168945,
19.495744705200195,
-50.86659240722656,
-2.005413055419922,
30.031999588012695,
-26.4... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-0.1358329951763153,
4.7885541915893555,
4.835207939147949,
0.8339380025863647,
-3.689424991607666,
-6.053789138793945,
-0.19239699840545654,
0.19201800227165222,
-0.27133798599243164,
1.125730037689209,
-3.9469499588012695,
-1.5034830570220947,
-0.4123289883136749,
1.7493059635162354,
3... | [
-1183256
] | [
48.036869049072266,
33.392513275146484,
67.58451843261719,
-16.98390007019043,
-12.132495880126953,
-7.44225549697876,
-3.35498309135437,
-0.17281325161457062,
-2.2368876934051514,
-9.012107849121094,
12.222634315490723,
-4.647552967071533,
-12.498653411865234,
35.24258804321289,
-18.976... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
2.4555890560150146,
1.4254740476608276,
-6.777478218078613,
-4.855494022369385,
-1.3622850179672241,
4.679169178009033,
0.19149400293827057,
-0.8636770248413086,
-0.11491400003433228,
-1.3753440380096436,
-2.74753999710083,
2.0751190185546875,
2.569705009460449,
2.017047882080078,
-2.764... | [
-1183257.5
] | [
-6.777585029602051,
12.774360656738281,
8.278316497802734,
3.1849067211151123,
-22.631549835205078,
28.701040267944336,
3.306844472885132,
24.368436813354492,
-24.205018997192383,
-18.418004989624023,
52.80315399169922,
35.32652282714844,
-6.053110122680664,
-21.25077247619629,
15.148508... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-3.0423409938812256,
0.6168550252914429,
-6.68804407119751,
4.230853080749512,
0.8240159749984741,
5.944007873535156,
0.8593649864196777,
-0.2553369998931885,
-0.7371529936790466,
3.433115005493164,
-0.15246200561523438,
1.539396047592163,
-0.5788649916648865,
-0.1808059960603714,
-3.774... | [
-1183284.125
] | [
-2.0451760292053223,
-7.48384952545166,
-6.4588303565979,
-6.2633442878723145,
-18.140304565429688,
-24.323524475097656,
-23.002717971801758,
2.111172914505005,
16.054170608520508,
0.07188209891319275,
-3.990999221801758,
35.64042282104492,
-66.2935562133789,
-17.16006851196289,
15.53793... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
-3.188354969024658,
2.9683868885040283,
-5.525615215301514,
3.4898409843444824,
-3.7224180698394775,
5.162272930145264,
-0.7711079716682434,
0.09437400102615356,
0.6459130048751831,
-0.024716999381780624,
-2.109663963317871,
3.001322031021118,
-1.2305220365524292,
2.167505979537964,
-3.2... | [
-1183283.875
] | [
-12.40970516204834,
-14.342330932617188,
-2.800182342529297,
15.71721076965332,
-0.35078009963035583,
1.8178908824920654,
6.566836357116699,
0.6715482473373413,
-16.69852638244629,
32.505859375,
-9.498198509216309,
-11.021502494812012,
-31.874204635620117,
14.338401794433594,
33.73868560... |
[H:35][c:19]1[c:18]([c:20]([c:22]([n+:27]([c:21]1[H:36])[C:29]([H:43])([H:44])[H:45])[H:37])[N:25]([H:39])[C:7](=[O:1])[N:23]([H:38])[C:11]2=[N:5][C:9]3=[N:3][N:26]([C:17](=[C:16]3[C:10]4=[N:4][C:8](=[N:2][N:24]42)[C:15]5=[C:14]([C:13](=[C:12]([O:6]5)[H:30])[H:31])[H:32])[H:33])[C:28]([H:40])([H:41])[H:42])[H:34].[H:47... | [
1.9657540321350098,
-1.6364940404891968,
1.1779969930648804,
-1.8104219436645508,
-0.25244298577308655,
-1.870574951171875,
-2.4543190002441406,
-1.551205039024353,
3.3684051036834717,
-3.889662981033325,
-0.13753299415111542,
-0.8997949957847595,
-0.872655987739563,
-1.0712230205535889,
... | [
-1799206.375
] | [
-10.508172988891602,
-5.516992092132568,
46.47637176513672,
-16.154003143310547,
10.813899040222168,
6.221571445465088,
2.2761952877044678,
4.258109092712402,
-6.754843235015869,
-42.078102111816406,
11.074335098266602,
-118.57655334472656,
28.554201126098633,
15.519365310668945,
-8.3389... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
4.433597087860107,
1.9113759994506836,
4.648787975311279,
-1.7631150484085083,
-4.693534851074219,
-4.020872116088867,
0.27159199118614197,
0.8288050293922424,
-0.8571699857711792,
-2.117518901824951,
0.030177999287843704,
-3.4066450595855713,
1.3383870124816895,
1.751533031463623,
3.289... | [
-1183255
] | [
39.643306732177734,
-54.38450241088867,
9.191838264465332,
36.34111022949219,
-13.8657808303833,
-17.92473602294922,
-17.14103889465332,
-12.12949275970459,
5.441784858703613,
-12.050278663635254,
-62.558258056640625,
-17.077117919921875,
27.168298721313477,
15.742900848388672,
2.1492853... |
[H:32][c:14]1[c:13]([c:16]([c:19]2[c:20]([c:17]1[H:34])[c:18]([c:15]3[c:12]([n:2]2)[C:11](=[C:10]([H:30])[C:9]4=[C:8]([C:7](=[C:6]([S:4]4)[H:27])[H:28])[H:29])[C:22]([N:21]([C:23]3([H:37])[H:38])[C:25]([H:42])([H:43])[C:24]([H:39])([H:40])[H:41])([H:35])[H:36])[C:5](=[O:1])[O:3][H:26])[H:33])[H:31] | [
-3.505028009414673,
-1.1165740489959717,
-1.758937954902649,
0.0648069977760315,
-0.3322559893131256,
1.389193058013916,
-4.762353897094727,
-0.8861579895019531,
0.1887120008468628,
2.825723886489868,
-1.1356600522994995,
0.12384600192308426,
-3.6018919944763184,
-0.8992019891738892,
-0.... | [
-897961.6875
] | [
-43.21537780761719,
9.883469581604004,
28.331878662109375,
31.21357536315918,
13.207463264465332,
-20.37761878967285,
32.96278762817383,
4.540625095367432,
-42.85484313964844,
24.246051788330078,
28.979318618774414,
7.790669918060303,
15.421005249023438,
-20.4054012298584,
-31.2719001770... |
[H:23][C:7]1=[C:12]([S:3][C:14](=[C:9]1[H:25])[C:15]2=[C:10]([C:17](=[C:6]([S:4]2)[H:22])[C:19]([H:30])([H:31])[O:2][H:21])[H:26])[C:13]3=[C:8]([C:11](=[C:16]([S:5]3)[C:18]([H:28])([H:29])[O:1][H:20])[H:27])[H:24] | [
6.0933451652526855,
0.8707910180091858,
2.5521199703216553,
-4.710446834564209,
-0.9087420105934143,
-4.597959041595459,
0.4051699936389923,
0.8312479853630066,
-0.11017099767923355,
-1.3276950120925903,
1.8898060321807861,
-2.774722099304199,
2.953680992126465,
1.0162889957427979,
2.061... | [
-1183288.125
] | [
18.876773834228516,
8.65149211883545,
-13.207112312316895,
-16.573413848876953,
-5.807468414306641,
1.0908379554748535,
4.302418231964111,
-14.380084037780762,
18.375886917114258,
-13.45901107788086,
-11.637569427490234,
-9.695758819580078,
0.9676513075828552,
-29.117708206176758,
19.002... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-3.9873149394989014,
-4.767434120178223,
-0.3911310136318207,
-2.400820016860962,
-2.4136149883270264,
-0.63401198387146,
-1.1213959455490112,
-0.6489279866218567,
-1.1744060516357422,
1.1348379850387573,
-1.1093050241470337,
2.3662500381469727,
-2.705533027648926,
-3.439181089401245,
0.... | [
-2118637.5
] | [
12.92618465423584,
18.17669105529785,
4.199828147888184,
-53.395198822021484,
-79.38317108154297,
17.92622184753418,
21.68380355834961,
24.954652786254883,
-8.767293930053711,
-24.634334564208984,
3.000664472579956,
-7.223002910614014,
16.302274703979492,
47.77904510498047,
-26.978122711... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-1.8500920534133911,
-0.6652629971504211,
1.522495985031128,
-1.8514679670333862,
-1.2068439722061157,
0.5397350192070007,
3.534553050994873,
1.4163620471954346,
0.7968249917030334,
3.1363821029663086,
2.4759531021118164,
1.6580909490585327,
2.933176040649414,
-1.6910940408706665,
-2.113... | [
-698340.1875
] | [
-8.41238784790039,
41.36267852783203,
76.80139923095703,
38.692100524902344,
-13.305133819580078,
-45.991783142089844,
-29.635658264160156,
33.218387603759766,
40.11324691772461,
7.644073009490967,
21.81416893005371,
11.427299499511719,
-76.38362121582031,
-46.977752685546875,
-36.013786... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-1.0956799983978271,
6.554433822631836,
-2.821855068206787,
-0.10536299645900726,
6.156754016876221,
-2.329651117324829,
1.488266944885254,
0.3339200019836426,
1.8478749990463257,
1.5188310146331787,
-0.7575129866600037,
2.6255080699920654,
-1.1940720081329346,
1.8446370363235474,
-1.935... | [
-698364.625
] | [
54.735923767089844,
-20.254737854003906,
29.011390686035156,
-35.49433898925781,
-2.95744252204895,
-16.55941390991211,
-26.270185470581055,
12.786245346069336,
-30.23213005065918,
-0.20773924887180328,
-30.521392822265625,
6.3121657371521,
36.3159294128418,
39.65062713623047,
24.8375606... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-3.891777992248535,
4.312431812286377,
2.112924098968506,
-2.215902090072632,
2.679321050643921,
0.6974909901618958,
-1.1061819791793823,
1.2862629890441895,
-0.705049991607666,
0.8088120222091675,
-0.6067540049552917,
2.472954034805298,
-2.502768039703369,
3.0936150550842285,
1.93198597... | [
-2118642.5
] | [
-10.378427505493164,
13.080302238464355,
1.2717278003692627,
-25.18464469909668,
19.693010330200195,
34.71779251098633,
24.33052635192871,
-27.24155044555664,
-49.74513626098633,
-18.33454704284668,
2.8726894855499268,
-27.986074447631836,
24.601993560791016,
-26.15999984741211,
-58.2894... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-2.327565908432007,
6.033780097961426,
-2.759989023208618,
-1.212952971458435,
5.603604793548584,
-2.445482015609741,
1.2654529809951782,
-1.1305350065231323,
-0.9625610113143921,
1.8853750228881836,
-1.9163349866867065,
-0.032910000532865524,
-2.6819190979003906,
1.7917360067367554,
-0.... | [
-698305.25
] | [
169.05198669433594,
-60.74388122558594,
49.06361770629883,
-140.6654052734375,
26.836435317993164,
-41.32311248779297,
-38.721290588378906,
31.93882942199707,
69.57097625732422,
32.51172637939453,
-46.411659240722656,
25.682397842407227,
75.75760650634766,
4.353612899780273,
-32.02163314... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-5.595119953155518,
-2.385772943496704,
0.21187399327754974,
-2.996619939804077,
-1.7206289768218994,
0.5729910135269165,
-1.1601120233535767,
-0.8045700192451477,
1.3353960514068604,
0.589792013168335,
-0.8074150085449219,
-2.524125099182129,
-3.7821409702301025,
-2.2405970096588135,
-0... | [
-2118594.75
] | [
2.7075068950653076,
-11.600659370422363,
-8.184203147888184,
-60.02421951293945,
-25.30173110961914,
10.066946029663086,
103.8396987915039,
33.104610443115234,
-4.23882532119751,
-9.117874145507812,
1.5217487812042236,
-19.486614227294922,
28.506338119506836,
34.7534065246582,
-7.1824064... |
[H:35][c:14]1[c:16]([c:19]([c:17]([c:15]([c:18]1[N:20]([H:39])[C:8](=[O:2])[C:25]([H:47])([H:48])[C:13]2=[C:12]([C:11](=[C:10]([S:6]2)[H:32])[H:33])[H:34])[H:36])[H:38])[S:31](=[O:4])(=[O:5])[N:23]([H:42])[H:43])[H:37].[H:59][C@@:30]([C:9](=[O:3])[N:21]([H:40])[C:26]([H:49])([H:50])[H:51])([C:29]([H:58])([C:27]([H:52])... | [
-6.0774431228637695,
-0.660040020942688,
-1.3460450172424316,
2.946115016937256,
1.9694629907608032,
-2.302565097808838,
-4.96499490737915,
2.0131869316101074,
0.04360099881887436,
2.3616390228271484,
-3.742877960205078,
3.160309076309204,
0.4034389853477478,
-3.671391010284424,
1.668480... | [
-1362029.5
] | [
6.871645450592041,
3.993222713470459,
7.987130641937256,
15.109366416931152,
-9.658905982971191,
12.041512489318848,
10.578487396240234,
-10.625085830688477,
6.12113094329834,
2.355597972869873,
14.829075813293457,
-40.57609176635742,
28.026796340942383,
30.865135192871094,
-8.5587902069... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-4.6362690925598145,
-0.7661229968070984,
4.765139102935791,
-4.64312219619751,
-0.3910680115222931,
3.6292169094085693,
0.8650829792022705,
0.8655279874801636,
-1.2936609983444214,
2.050947904586792,
1.006255030632019,
-1.882794976234436,
-0.755545973777771,
1.2273139953613281,
3.213870... | [
-698338.3125
] | [
0.5670596361160278,
41.48091506958008,
-104.24566650390625,
8.92326545715332,
-47.27888870239258,
110.67424011230469,
-66.57431030273438,
3.1222596168518066,
34.6146354675293,
36.90612030029297,
-15.885794639587402,
54.02545166015625,
-82.28580474853516,
-7.422083377838135,
-23.817209243... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-3.653140068054199,
4.204280853271484,
2.1912360191345215,
-2.1481950283050537,
2.592266082763672,
0.48033300042152405,
-1.0047730207443237,
1.276142954826355,
-0.8893020153045654,
0.1386989951133728,
-1.4293550252914429,
1.9880160093307495,
-2.785439968109131,
2.697036027908325,
1.69154... | [
-2118600.25
] | [
-19.147537231445312,
33.061527252197266,
-0.053550492972135544,
-61.87374496459961,
14.0713529586792,
90.49028778076172,
32.820682525634766,
-58.95413589477539,
-46.998046875,
30.215665817260742,
31.067060470581055,
23.01136589050293,
62.57438659667969,
-64.52136993408203,
-57.7612037658... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-1.2672920227050781,
5.907993793487549,
-3.6927330493927,
-1.1683919429779053,
4.769507884979248,
-3.466413974761963,
0.8862820267677307,
1.2019579410552979,
3.52380108833313,
1.0832990407943726,
-0.10181699693202972,
3.9957969188690186,
-0.3008370101451874,
4.391293048858643,
0.89552497... | [
-698330.3125
] | [
-8.80514907836914,
-34.99654006958008,
13.275774002075195,
17.83701515197754,
64.62142944335938,
-1.4074640274047852,
-22.447885513305664,
-46.021915435791016,
-23.301652908325195,
33.75620651245117,
-9.12208366394043,
29.671768188476562,
15.622425079345703,
-13.619372367858887,
-53.7452... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
-1.814620018005371,
0.25911998748779297,
-1.9832910299301147,
2.6621830463409424,
1.5231850147247314,
3.0081470012664795,
2.858099937438965,
-0.05850600078701973,
0.4066309928894043,
-1.9524509906768799,
0.7122889757156372,
-0.9181529879570007,
3.284959077835083,
-1.2541810274124146,
0.8... | [
-2118588
] | [
-26.049179077148438,
-47.310726165771484,
-103.81983947753906,
-1.04411780834198,
3.5053367614746094,
-2.419916868209839,
42.64116668701172,
-64.3992919921875,
5.692907333374023,
75.33264923095703,
-4.441797256469727,
35.247562408447266,
5.991186618804932,
115.40057373046875,
-55.4595565... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-2.9118900299072266,
4.772768974304199,
4.502100944519043,
-2.313873052597046,
5.070013046264648,
3.5384669303894043,
2.2384231090545654,
0.6894909739494324,
-0.19070999324321747,
2.917057991027832,
-0.3795439898967743,
-0.7018349766731262,
-2.20786190032959,
1.0397330522537231,
1.860448... | [
-698366.9375
] | [
30.798187255859375,
16.046945571899414,
-46.7628288269043,
-26.21854591369629,
-26.39903450012207,
31.678495407104492,
-37.580718994140625,
-12.584850311279297,
14.618270874023438,
-16.160175323486328,
-22.090150833129883,
6.73383903503418,
16.40250587463379,
62.769649505615234,
-7.32449... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-5.535221099853516,
0.38012298941612244,
-3.088016986846924,
-4.648462772369385,
1.0745769739151,
-2.7200589179992676,
1.4189649820327759,
-1.9178370237350464,
1.6561909914016724,
2.5848278999328613,
-1.5058289766311646,
2.1579198837280273,
-2.251312017440796,
-2.2009170055389404,
-0.625... | [
-698369.6875
] | [
61.72879409790039,
55.85127639770508,
25.892480850219727,
-50.02671432495117,
-78.57344055175781,
-15.07287311553955,
-25.900272369384766,
23.936546325683594,
-33.746437072753906,
30.237178802490234,
25.63819122314453,
19.24597930908203,
10.543120384216309,
47.227745056152344,
-8.5605583... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-4.228899955749512,
-0.6231709718704224,
-4.864884853363037,
-2.7718000411987305,
-0.31998199224472046,
-2.3400371074676514,
-1.9019099473953247,
0.039707001298666,
-0.32889899611473083,
2.0215930938720703,
-0.364888995885849,
-1.825374960899353,
-2.6560580730438232,
-0.6065829992294312,
... | [
-2118609.75
] | [
24.308391571044922,
-2.4455885887145996,
29.013628005981445,
-55.21813201904297,
-16.91695213317871,
-99.23827362060547,
-7.271212577819824,
27.294166564941406,
72.66236877441406,
6.087224960327148,
35.53099822998047,
43.91809844970703,
-4.043103218078613,
30.55466651916504,
67.217292785... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
1.833022952079773,
-3.1301050186157227,
1.4882099628448486,
-0.3741079866886139,
3.4516570568084717,
0.5947309732437134,
2.228070020675659,
1.9028569459915161,
-0.6503239870071411,
1.002890944480896,
-2.3060359954833984,
1.8049930334091187,
1.661998987197876,
2.5263419151306152,
-1.66390... | [
-2118629
] | [
10.620318412780762,
-1.5365312099456787,
6.2820515632629395,
1.143194317817688,
7.4912028312683105,
-7.141646385192871,
-24.706043243408203,
21.043861389160156,
-39.33710479736328,
35.23308181762695,
-52.81180953979492,
-35.3735237121582,
74.35374450683594,
7.065664768218994,
35.22923660... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])[N:3]=[C:5]([H:21])[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
3.308192014694214,
-2.2767410278320312,
-0.5248140096664429,
-1.4587219953536987,
1.8941919803619385,
2.5740950107574463,
-1.8751840591430664,
-0.3222920000553131,
0.22223299741744995,
3.2106919288635254,
-1.224810004234314,
0.1373330056667328,
-2.4857780933380127,
0.8386309742927551,
-0... | [
-2118597.5
] | [
9.653109550476074,
52.8671875,
37.11042404174805,
-2.4444217681884766,
-3.8975234031677246,
-5.017368793487549,
-1.417480707168579,
87.22594451904297,
-18.42855453491211,
-3.771787166595459,
-85.09232330322266,
-77.32110595703125,
-53.990291595458984,
-156.14881896972656,
13.028980255126... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
-2.093817949295044,
1.8161959648132324,
2.42653489112854,
3.1460089683532715,
-1.5895529985427856,
-0.759926974773407,
2.8624110221862793,
1.3216789960861206,
0.29077398777008057,
-1.7775150537490845,
0.7050570249557495,
2.0086400508880615,
2.703022003173828,
2.467211961746216,
-0.312770... | [
-2118632.5
] | [
-0.20021046698093414,
-23.971900939941406,
0.6014105081558228,
-6.416285514831543,
9.974617958068848,
6.673182010650635,
10.771978378295898,
41.31740188598633,
-27.772375106811523,
-18.424362182617188,
81.57129669189453,
15.168951988220215,
73.85012817382812,
-29.884540557861328,
16.2973... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
2.7965810298919678,
3.1407389640808105,
2.061211109161377,
-1.8278820514678955,
-1.6928659677505493,
-0.22569100558757782,
1.522726058959961,
-1.5677160024642944,
-0.15496699512004852,
1.597061038017273,
2.8561360836029053,
2.036000967025757,
1.1661180257797241,
-1.979941964149475,
-1.34... | [
-2118629.5
] | [
-31.868961334228516,
-8.716176986694336,
-1.8136682510375977,
5.5868239402771,
2.185044765472412,
2.076350212097168,
-14.482490539550781,
-20.47439193725586,
-34.343406677246094,
92.18665313720703,
20.75680923461914,
12.801285743713379,
45.22137451171875,
-23.192127227783203,
49.72617340... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-4.013864994049072,
-4.144124984741211,
-1.5701450109481812,
-3.970139980316162,
-3.7607779502868652,
-0.46488699316978455,
1.4349119663238525,
0.6020240187644958,
1.9147809743881226,
2.6217899322509766,
1.2637790441513062,
1.996068000793457,
-1.8468979597091675,
-0.047596000134944916,
-... | [
-698367.375
] | [
-8.068340301513672,
16.18132209777832,
49.633567810058594,
25.212690353393555,
-2.798034906387329,
-54.5227165222168,
-22.284881591796875,
-7.865779876708984,
-36.1350212097168,
-5.260345935821533,
0.2683074176311493,
15.643332481384277,
-16.386734008789062,
-34.87162399291992,
35.861000... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
-0.8609309792518616,
0.5103099942207336,
3.9509849548339844,
2.2729570865631104,
1.6074130535125732,
-2.2901320457458496,
-0.8628420233726501,
1.2613509893417358,
-1.4450180530548096,
0.22090700268745422,
0.7259870171546936,
3.4218649864196777,
-1.0339020490646362,
0.16177600622177124,
-... | [
-2118631
] | [
13.607709884643555,
13.497166633605957,
-3.0987021923065186,
-13.85490608215332,
0.7554723620414734,
6.909838676452637,
-13.016949653625488,
-10.102770805358887,
-19.969438552856445,
-82.4853744506836,
-40.71509552001953,
17.63167953491211,
2.4848570823669434,
24.41057586669922,
-3.48730... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-5.210957050323486,
-3.1779470443725586,
-1.443917989730835,
-4.378264904022217,
-3.203958034515381,
-0.6223729848861694,
0.8229439854621887,
1.124014973640442,
2.1918840408325195,
1.8433079719543457,
1.929960012435913,
2.5499188899993896,
-1.2564200162887573,
-0.36061298847198486,
-1.86... | [
-698318.0625
] | [
37.00706481933594,
6.924210548400879,
39.86244201660156,
-2.9759044647216797,
-19.857563018798828,
-19.186870574951172,
-33.29228210449219,
-22.172252655029297,
20.72977066040039,
29.05167579650879,
4.135849475860596,
-29.336023330688477,
-58.68157196044922,
-70.98615264892578,
0.6194669... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
1.1141109466552734,
5.641061782836914,
0.9460769891738892,
0.784870982170105,
3.0314478874206543,
0.42135998606681824,
1.117205023765564,
0.9871500134468079,
-0.13646200299263,
-2.711426019668579,
-0.053530000150203705,
1.2362550497055054,
0.1804639995098114,
4.022455215454102,
1.0544960... | [
-2118604.25
] | [
1.3714767694473267,
14.784222602844238,
5.419177055358887,
17.086336135864258,
97.45550537109375,
33.41086196899414,
16.957887649536133,
-59.192405700683594,
-9.929343223571777,
26.454923629760742,
-21.06368064880371,
16.638456344604492,
8.23241901397705,
-31.016096115112305,
-28.1927642... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
6.629942893981934,
2.9471640586853027,
2.39137601852417,
5.683612823486328,
2.431968927383423,
2.7842578887939453,
0.21102899312973022,
0.37239599227905273,
-2.252613067626953,
-1.114527940750122,
0.2762809991836548,
-2.3558449745178223,
4.211246013641357,
0.43243899941444397,
-0.9035490... | [
-698374.875
] | [
6.927990913391113,
5.34901237487793,
-1.96542489528656,
-28.31890296936035,
-20.368799209594727,
-10.380473136901855,
32.12074661254883,
14.194435119628906,
34.17829132080078,
-35.573333740234375,
-16.932689666748047,
18.57168197631836,
26.96197509765625,
19.76915168762207,
69.2073059082... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-3.812446117401123,
1.7866179943084717,
5.58715295791626,
-3.9821979999542236,
1.7036319971084595,
4.4440999031066895,
0.8027809858322144,
1.630871057510376,
-0.8285970091819763,
1.9769610166549683,
1.67256498336792,
-1.5288759469985962,
-0.9589020013809204,
-1.3505840301513672,
2.586734... | [
-698360.875
] | [
-5.2807230949401855,
-7.660924434661865,
-20.53148651123047,
26.366806030273438,
-1.0286688804626465,
18.594663619995117,
2.6893093585968018,
-39.334388732910156,
12.167746543884277,
28.08580780029297,
-11.577116966247559,
21.060691833496094,
-84.36419677734375,
49.64040756225586,
9.8973... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-0.4515239894390106,
-2.454843044281006,
-0.7727739810943604,
-0.1109199970960617,
-2.7814979553222656,
0.2856830060482025,
0.648842990398407,
3.21760892868042,
1.3128329515457153,
0.8843079805374146,
3.8342928886413574,
0.11024899780750275,
-0.6153169870376587,
0.6299930214881897,
4.495... | [
-698376.125
] | [
10.346807479858398,
-7.6060686111450195,
22.866065979003906,
-9.892440795898438,
14.709908485412598,
1.5899298191070557,
-9.925904273986816,
-7.926880359649658,
20.07115364074707,
-9.531259536743164,
-40.121795654296875,
-12.589862823486328,
17.820796966552734,
-81.3918228149414,
-11.321... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
1.2973229885101318,
5.96484899520874,
0.2345069944858551,
1.1949299573898315,
3.1157939434051514,
0.06092499941587448,
1.4270960092544556,
0.8798630237579346,
-0.358925998210907,
-2.6703860759735107,
0.20935499668121338,
-0.297078013420105,
0.4714609980583191,
4.244686126708984,
0.268245... | [
-2118632.5
] | [
-1.812149167060852,
-16.298748016357422,
6.24871826171875,
14.37407112121582,
82.4912338256836,
14.55456256866455,
12.853582382202148,
-25.700387954711914,
-3.8374555110931396,
24.462167739868164,
20.54958724975586,
13.714052200317383,
30.618967056274414,
-82.28083038330078,
-35.66067504... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
5.223793983459473,
-1.9200290441513062,
-3.3207669258117676,
4.362150192260742,
-1.224115014076233,
-3.6894969940185547,
-1.0704180002212524,
0.6885030269622803,
0.21674799919128418,
-2.084275007247925,
0.7459049820899963,
1.1349040269851685,
3.8116838932037354,
0.5331649780273438,
0.234... | [
-698367.5
] | [
-36.369022369384766,
23.785551071166992,
-15.700201988220215,
19.60214614868164,
-0.1989985555410385,
16.275352478027344,
20.500581741333008,
10.178092956542969,
-4.803385257720947,
43.20295715332031,
-11.958819389343262,
41.06056594848633,
-15.000571250915527,
-0.6155276894569397,
-85.8... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-3.5591399669647217,
-4.9653730392456055,
0.21275299787521362,
-1.6986949443817139,
-2.8883988857269287,
0.3948799967765808,
-0.07970000058412552,
-1.3764230012893677,
0.8889769911766052,
-0.5540779829025269,
0.4913800060749054,
-2.782360076904297,
-2.567176103591919,
-3.4325990676879883,
... | [
-2118639.75
] | [
9.152300834655762,
17.828231811523438,
-10.144766807556152,
-31.214630126953125,
-37.470489501953125,
-9.934649467468262,
28.748626708984375,
20.597822189331055,
31.590364456176758,
8.474164962768555,
-8.825336456298828,
11.639138221740723,
33.200233459472656,
21.31669807434082,
23.74790... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-1.3468400239944458,
-5.825611114501953,
1.5329500436782837,
-1.2288459539413452,
-5.08280086517334,
0.6400730013847351,
0.49511998891830444,
2.2107720375061035,
2.943114995956421,
1.20933198928833,
3.269958019256592,
2.5184459686279297,
-1.545212984085083,
-1.6272579431533813,
3.2064180... | [
-698373.0625
] | [
7.197096347808838,
26.718992233276367,
-37.765525817871094,
-6.024109840393066,
-1.1110775470733643,
30.197301864624023,
-14.897439002990723,
-32.0930061340332,
-3.440532922744751,
20.13968849182129,
17.26496124267578,
-33.54484558105469,
8.274236679077148,
-33.12130355834961,
-94.613868... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
2.0051870346069336,
7.179652214050293,
-1.1229629516601562,
1.1811929941177368,
6.721577167510986,
-0.3880839943885803,
-0.6442790031433105,
-0.18050700426101685,
1.5353989601135254,
-0.8066200017929077,
-1.4941990375518799,
1.6453709602355957,
2.681128978729248,
2.5939550399780273,
-0.6... | [
-698370.4375
] | [
-79.28490447998047,
-39.7861328125,
65.89484405517578,
77.07211303710938,
21.359289169311523,
-60.88899612426758,
21.31342124938965,
26.97639274597168,
-7.922084808349609,
-0.6517568826675415,
-56.474761962890625,
-18.62677574157715,
-38.21365737915039,
39.12666320800781,
17.626050949096... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
3.4677629470825195,
-2.472309112548828,
0.9292849898338318,
2.5218710899353027,
-2.9192049503326416,
1.4973310232162476,
0.593379020690918,
3.052126884460449,
1.317167043685913,
0.6962490081787109,
3.655745029449463,
0.05904499813914299,
-0.6026920080184937,
0.49107399582862854,
4.234724... | [
-698340.9375
] | [
-82.32959747314453,
-41.14491653442383,
48.100093841552734,
61.79479217529297,
43.168155670166016,
-32.010765075683594,
-6.606765270233154,
-44.09703826904297,
-53.79072570800781,
-2.7296106815338135,
16.3937931060791,
9.531660079956055,
-11.430593490600586,
-103.01187896728516,
65.38389... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
3.833214044570923,
-1.5050450563430786,
6.313711166381836,
2.955725908279419,
-1.7615619897842407,
5.58784294128418,
1.2334729433059692,
3.1952950954437256,
-0.41586899757385254,
0.5059639811515808,
3.2071568965911865,
-1.5798519849777222,
3.1033360958099365,
1.939296007156372,
3.2918109... | [
-698376.8125
] | [
-36.88563919067383,
-9.148755073547363,
-26.515884399414062,
16.542844772338867,
4.078420162200928,
-0.36729857325553894,
0.10725869983434677,
-25.979406356811523,
1.5320689678192139,
-13.838040351867676,
-13.075850486755371,
-10.257463455200195,
-24.447540283203125,
-48.07075881958008,
... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
2.613879919052124,
3.078701972961426,
2.421027898788452,
-0.8696939945220947,
-1.734787940979004,
-1.3622560501098633,
-1.8427139520645142,
0.95619797706604,
0.1084280014038086,
2.7841379642486572,
2.1388518810272217,
1.6389809846878052,
-2.5761098861694336,
0.11573799699544907,
0.772786... | [
-2118634
] | [
6.0544047355651855,
-30.5371150970459,
-20.466638565063477,
5.477729320526123,
13.362236022949219,
3.605454444885254,
-0.4371967911720276,
-19.965444564819336,
10.809076309204102,
-0.5824100971221924,
73.34654998779297,
49.0709228515625,
-8.976029396057129,
35.17373275756836,
-32.5152359... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
0.5431339740753174,
-2.807739019393921,
6.399909973144531,
0.7577660083770752,
-3.0668880939483643,
5.319565773010254,
0.4298189878463745,
-0.06280999630689621,
-1.2773640155792236,
-0.028609000146389008,
0.8619229793548584,
-2.2425119876861572,
2.1341490745544434,
0.5544559955596924,
3.... | [
-698335.25
] | [
-14.065967559814453,
18.413742065429688,
55.24702835083008,
20.445077896118164,
-4.540404319763184,
-73.55768585205078,
-1.873736023902893,
80.17623901367188,
5.5185112953186035,
-16.174602508544922,
9.6978759765625,
-4.282827377319336,
-33.56294250488281,
-94.71954345703125,
31.04986953... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-5.754156112670898,
-0.9566410183906555,
1.6892939805984497,
-3.0104870796203613,
-1.0833660364151,
0.7852889895439148,
-0.8906800150871277,
-1.5427839756011963,
0.21784299612045288,
-0.055038999766111374,
2.4079980850219727,
-0.6697829961776733,
-4.083452224731445,
-0.24227899312973022,
... | [
-2118600
] | [
25.601381301879883,
6.327287197113037,
-9.43709659576416,
-106.92176055908203,
20.08009910583496,
22.133718490600586,
41.345359802246094,
-10.10698413848877,
-29.33762550354004,
-19.570068359375,
1.9825243949890137,
-7.1514081954956055,
73.74742126464844,
-32.35750961303711,
-16.14406013... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
2.2042789459228516,
3.7387900352478027,
-0.581824004650116,
-0.9190739989280701,
-1.7920030355453491,
2.391216993331909,
1.8459060192108154,
-1.4851340055465698,
0.6408489942550659,
1.2330470085144043,
3.407399892807007,
0.020282000303268433,
1.3308709859848022,
-2.591717004776001,
0.141... | [
-2118631
] | [
42.221797943115234,
19.335912704467773,
-22.521127700805664,
8.875486373901367,
6.2747721672058105,
-9.093441009521484,
-9.116098403930664,
-62.794036865234375,
-14.737159729003906,
19.952356338500977,
15.140405654907227,
-18.061243057250977,
16.272846221923828,
28.418697357177734,
8.895... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
0.1813569962978363,
3.7399909496307373,
-0.8671640157699585,
1.8790669441223145,
-2.3102610111236572,
2.4562489986419678,
-0.7201740145683289,
-0.4492720067501068,
2.4818899631500244,
1.0479810237884521,
2.873600959777832,
-0.7743880152702332,
-1.7827329635620117,
-0.92706698179245,
1.90... | [
-2118634.5
] | [
18.999757766723633,
-26.304553985595703,
4.307826995849609,
-8.079075813293457,
18.766386032104492,
-14.337298393249512,
-32.00712585449219,
-27.70197296142578,
0.8265611529350281,
-49.76066970825195,
44.6306266784668,
-2.155510663986206,
2.9348881244659424,
1.088531494140625,
69.6736679... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-5.3592209815979,
0.8004980087280273,
2.6664769649505615,
-2.878143072128296,
-0.042353998869657516,
1.5425339937210083,
-0.9963560104370117,
-0.9385709762573242,
0.7579740285873413,
-0.18424400687217712,
2.352099895477295,
-1.6015609502792358,
-3.75911808013916,
0.9846169948577881,
1.57... | [
-2118636.25
] | [
22.467025756835938,
0.1973206251859665,
-9.950835227966309,
-77.27715301513672,
49.5039176940918,
22.32928466796875,
50.68085861206055,
-36.83243179321289,
-7.242892742156982,
-3.1835203170776367,
-8.30689811706543,
10.514286994934082,
23.232088088989258,
-44.13124465942383,
-9.089401245... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
-2.375657081604004,
1.9698740243911743,
-0.49563899636268616,
4.070858955383301,
-0.04172300174832344,
1.4690979719161987,
1.7443690299987793,
-1.6124199628829956,
0.5018810033798218,
-1.5469980239868164,
2.3599729537963867,
0.23078599572181702,
0.8683440089225769,
-2.5838539600372314,
0... | [
-2118593
] | [
-73.47322845458984,
-23.787927627563477,
-43.25419235229492,
-17.217952728271484,
10.272932052612305,
-4.2108683586120605,
-30.312793731689453,
-109.40510559082031,
-8.726044654846191,
56.03260040283203,
-29.72707176208496,
20.422243118286133,
52.828086853027344,
-49.30016326904297,
8.16... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
2.581134080886841,
3.582616090774536,
1.5660879611968994,
-0.9696000218391418,
-1.5821260213851929,
-1.5085660219192505,
-1.8327879905700684,
0.6360870003700256,
0.626613974571228,
2.735740900039673,
2.4610280990600586,
1.1058870553970337,
-2.668287992477417,
-0.39149799942970276,
0.8067... | [
-2118603.25
] | [
0.37477874755859375,
-3.818209648132324,
0.9983640909194946,
22.241382598876953,
8.313958168029785,
4.783974647521973,
-97.66516876220703,
-40.434017181396484,
3.4513144493103027,
4.309571266174316,
112.63893127441406,
49.4643669128418,
47.095191955566406,
34.815391540527344,
28.12462806... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-0.39267000555992126,
6.198707103729248,
1.2237730026245117,
-0.5201050043106079,
3.5784060955047607,
0.31259599328041077,
-0.5356619954109192,
1.5370490550994873,
-0.7631840109825134,
1.1661369800567627,
-0.2942889928817749,
2.53485107421875,
-0.24029900133609772,
4.3033127784729,
1.341... | [
-2118639.75
] | [
-4.206584930419922,
-4.9818830490112305,
-0.5212987661361694,
-10.02866268157959,
12.342121124267578,
-16.204668045043945,
-6.366372108459473,
-24.665693283081055,
-40.207576751708984,
5.624126434326172,
8.486653327941895,
4.676090717315674,
4.255539417266846,
-19.39925193786621,
-27.534... |
[H:21][c:7]1[c:8]([c:10]([c:14]([c:11]([c:9]1[H:23])[H:25])[c:6]2[c:13]([c:16]([c:18]3[c:15]([c:12]([c:5]([n:2][c:17]3[n:3]2)[Br:1])[H:26])[H:28])[O:4][C:20]([H:32])([H:33])[C:19]([H:29])([H:30])[H:31])[H:27])[H:24])[H:22] | [
-4.533332824707031,
-4.108077049255371,
0.3503260016441345,
-2.521543025970459,
-2.3468830585479736,
-0.2249940037727356,
-1.0966160297393799,
-0.7053840160369873,
-0.91839998960495,
1.2954210042953491,
-0.8994500041007996,
2.4210169315338135,
-2.837578058242798,
-3.3015570640563965,
0.6... | [
-2118591.5
] | [
20.897104263305664,
-3.7608230113983154,
12.388072967529297,
-63.82239532470703,
-64.63941192626953,
20.26669692993164,
-17.667003631591797,
38.22738265991211,
-92.23646545410156,
-1.8823237419128418,
12.48054027557373,
22.200801849365234,
63.70366287231445,
75.50556945800781,
-4.0378141... |
[H:34][c:13]1[c:16]([c:20]([c:24]([c:21]([c:17]1[H:38])[H:42])[C:31]([H:56])([H:57])[C@@:32]([H:58])([C:8](=[O:2])[N:26]([H:45])[C:30]([H:53])([H:54])[H:55])[N:27]([H:46])[C:7](=[O:1])[C:29]([H:50])([H:51])[H:52])[H:41])[H:37].[H:36][c:15]1[c:14]([c:18]([c:22]([c:23]([c:19]1[H:40])[c:11]2[c:12]([c:10]([n:4][c:9]([n:5]2... | [
-3.31571102142334,
3.014478921890259,
-1.6281189918518066,
-2.7945709228515625,
2.7956631183624268,
2.8589329719543457,
4.817218780517578,
-7.004906177520752,
-2.3733410835266113,
3.2727620601654053,
-6.481640815734863,
-0.27292001247406006,
1.900967001914978,
-4.5845627784729,
-0.061710... | [
-1162018.875
] | [
6.448867321014404,
6.282345771789551,
3.6014559268951416,
3.2384867668151855,
-4.868945598602295,
-9.725092887878418,
-5.737483501434326,
2.6326839923858643,
8.1823148727417,
35.13784408569336,
-26.149354934692383,
-42.623355865478516,
-18.460533142089844,
37.65620422363281,
-20.71573066... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-3.8085439205169678,
4.618377208709717,
4.21533203125,
-2.7899460792541504,
4.963837146759033,
3.709625005722046,
2.1647911071777344,
0.3849560022354126,
0.4272669851779938,
2.784682035446167,
-0.6662030220031738,
0.05201200023293495,
-2.455293893814087,
0.9726139903068542,
1.70440697669... | [
-698305.4375
] | [
82.88106536865234,
33.406410217285156,
-34.23094177246094,
-66.3699722290039,
-54.16320037841797,
9.250388145446777,
-78.34980773925781,
64.78285217285156,
54.30031967163086,
154.1229248046875,
11.879608154296875,
-14.840847969055176,
-34.18552017211914,
133.61940002441406,
60.2367210388... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
5.748600006103516,
0.3513070046901703,
3.8482348918914795,
4.924493789672852,
1.1754029989242554,
4.097701072692871,
0.8209149837493896,
-0.8304020166397095,
-1.913369059562683,
-0.3599739968776703,
-1.3533459901809692,
-2.026432991027832,
4.3952460289001465,
1.1181360483169556,
-0.48644... | [
-698319.625
] | [
-65.69081115722656,
61.44098663330078,
36.442543029785156,
68.44482421875,
-53.54061508178711,
-70.16361236572266,
74.01777648925781,
36.85080337524414,
53.210174560546875,
-78.88646697998047,
8.991792678833008,
0.8636298775672913,
-35.87693786621094,
47.880165100097656,
95.5135498046875... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-4.343804836273193,
-0.7921739816665649,
5.217611789703369,
-4.495401859283447,
-0.8240129947662354,
4.064517021179199,
0.6572870016098022,
0.2591390013694763,
-1.0796090364456177,
1.7587369680404663,
0.36781999468803406,
-1.8449900150299072,
-0.6778540015220642,
1.4308810234069824,
3.44... | [
-698362.4375
] | [
-11.82059097290039,
1.2062788009643555,
-31.532569885253906,
32.13784408569336,
1.738676905632019,
28.211759567260742,
-38.9284553527832,
7.568486213684082,
12.260430335998535,
26.179777145385742,
8.4237060546875,
27.588838577270508,
-75.61504364013672,
-45.71268844604492,
-40.7686653137... |
[H:23][c:7]1[c:6]([c:8]([c:14]2[c:16]([c:10]1[H:26])-[c:17]3[c:11]([c:12]([c:13]([c:9]([c:15]3[C:4]2=[O:1])[H:25])/[N:3]=[C:5](\[H:21])/[N:18]([C:19]([H:28])([H:29])[H:30])[C:20]([H:31])([H:32])[H:33])[Br:2])[H:27])[H:24])[H:22] | [
1.676643967628479,
-2.629281997680664,
0.22601699829101562,
-0.757099986076355,
3.9590749740600586,
-0.5036550164222717,
-1.2220159769058228,
1.842545986175537,
1.8700050115585327,
1.6610430479049683,
-1.6416360139846802,
-0.46614599227905273,
-0.8048409819602966,
1.6630840301513672,
3.0... | [
-2118590.75
] | [
-8.392269134521484,
-12.215848922729492,
18.19470977783203,
2.342043876647949,
-6.758373737335205,
-0.6354494690895081,
-15.346358299255371,
35.59754180908203,
33.49831008911133,
-39.04380416870117,
-16.347606658935547,
88.7049789428711,
-21.233224868774414,
-40.400062561035156,
-5.52892... |
[H:30][c:18]1[c:19]([c:21]([c:23]([c:22]([c:20]1[H:32])[H:34])[C:9]2=[N:4][N:3]=[C:8]([O:7]2)[c:15]3[c:16]([n:5][c:14]([c:17]([n:6]3)[N:25]4[C:12](=[C:10]([C:11](=[C:13]4[C:2]#[N:1])[H:27])[H:26])[H:28])[H:29])[N:24]([H:35])[H:36])[H:33])[H:31] | [
-2.6969540119171143,
0.24444900453090668,
-0.5558519959449768,
-2.2061820030212402,
-0.7745050191879272,
-0.8603159785270691,
3.14548397064209,
1.780642032623291,
0.8217759728431702,
2.7882139682769775,
2.716958999633789,
1.6924070119857788,
3.0301930904388428,
-1.2202999591827393,
-2.29... | [
-698377.6875
] | [
23.39217185974121,
-51.45708465576172,
-13.473703384399414,
5.191495895385742,
42.815670013427734,
4.873420715332031,
-13.399191856384277,
-37.45415115356445,
-47.459716796875,
-13.13263988494873,
12.66286563873291,
35.234561920166016,
-41.8471565246582,
-20.26972007751465,
13.8827629089... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.