smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:30])[S:13](=[O:14])(=[O:15])[N:16]2[C:24]([C:22]([O:21][C:19]([C:17]2([H:18])[H:29])([H:20])[H:28])([H:23])[H:27])([H:25])[H:26])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
5.7288818359375,
0.8353819847106934,
-0.7085049748420715,
6.063854217529297,
-0.20038600265979767,
-0.8255540132522583,
4.754036903381348,
0.9537169933319092,
0.29812100529670715,
3.5808920860290527,
0.2726899981498718,
0.1501230001449585,
2.6548590660095215,
0.41696101427078247,
1.18549... | [
-776460.0625
] | [
2.927563190460205,
-0.2926843464374542,
-3.0383012294769287,
-0.4728805422782898,
0.6618102788925171,
-0.18416868150234222,
-5.656435012817383,
-0.2583145201206207,
4.642093181610107,
-3.1994543075561523,
-0.5108351111412048,
0.9940145015716553,
4.601511001586914,
0.9991822838783264,
-3.... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-3.882244110107422,
-2.2878029346466064,
-1.1689130067825317,
-2.956943988800049,
-1.7150510549545288,
-1.036147952079773,
-4.844746112823486,
-1.9890600442886353,
-0.18913200497627258,
-5.257458209991455,
-0.6352959871292114,
-0.14871899783611298,
-4.600615978240967,
0.1391270011663437,
... | [
-776490.75
] | [
1.696824550628662,
-1.187028169631958,
-3.168318033218384,
-0.757290244102478,
-0.76927649974823,
-0.5684505701065063,
-0.9513794779777527,
1.7169431447982788,
7.150516510009766,
0.38995251059532166,
5.31801700592041,
6.270122528076172,
-7.556229591369629,
-3.139923572540283,
-9.09473609... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
7.397785186767578,
0.5486329793930054,
0.75519198179245,
8.440777778625488,
0.3978930115699768,
0.48345398902893066,
6.654469966888428,
0.35464900732040405,
-0.42318400740623474,
5.299911975860596,
0.7099130153656006,
-0.33488699793815613,
4.4593400955200195,
-0.2373560070991516,
0.54038... | [
-776488.0625
] | [
0.6906020045280457,
-0.2620842456817627,
0.7194340825080872,
0.21788157522678375,
0.5390149354934692,
2.5018322467803955,
0.09297192841768265,
-2.2158193588256836,
-1.8112930059432983,
-5.738331317901611,
-2.3721911907196045,
0.2962821424007416,
10.08170223236084,
-1.1371513605117798,
-3... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-0.9851139783859253,
-3.311279058456421,
-0.002606000052765012,
-0.1158830001950264,
-2.3780739307403564,
-0.8314269781112671,
0.6639860272407532,
-2.9419538974761963,
-1.3521980047225952,
-0.7181950211524963,
-1.8104779720306396,
-1.544335961341858,
0.5079320073127747,
-1.3895670175552368... | [
-776492.5
] | [
6.551748752593994,
7.062839984893799,
-1.3789888620376587,
-2.797112226486206,
-11.609650611877441,
-7.152039051055908,
-2.778656244277954,
2.694366931915283,
0.6910751461982727,
3.599180221557617,
-2.718632221221924,
2.7736661434173584,
-5.570041179656982,
3.457803249359131,
2.844745635... |
[H+:19].[H:40][c:31]1[c:32]([c:33]([c:34]([c:35]([c:30]1[C:29]([H:41])([H:42])[N:25]2[C:26]([C@@:21]([C:22]([C:23]([C:24]2([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[N+:14](=[C:13]([H:50])[H:51])[C:15]([H:16])([H:20])[C-:17]([H:18])[N:11]([c:6]3[c:7]([c:8]([c:3]([c:4]([c:5]3[H:54])[H:55])[O:2][C:1]([H:56])([H... | [
-6.229629039764404,
-3.343592882156372,
-0.08149299770593643,
-5.268446922302246,
-2.7794179916381836,
0.7811359763145447,
-4.747869968414307,
-1.4357080459594727,
0.49644801020622253,
-5.095104217529297,
-0.8121569752693176,
-0.6480230093002319,
-4.547484874725342,
0.28937000036239624,
... | [
-835940.9375
] | [
-82.79252624511719,
16.53628921508789,
66.93803405761719,
-4.106154441833496,
37.88766098022461,
20.203752517700195,
-210.9324188232422,
-213.50210571289062,
-187.09336853027344,
17.52082061767578,
-64.98833465576172,
60.345279693603516,
145.43338012695312,
101.07811737060547,
195.027343... |
[H+:29].[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C-:14](/[C:13](=[S+:12]/[C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])/[H:28])[O-:15])[C:23]([H:24])([H:25])[H:26] | [
-6.130458831787109,
-1.7839499711990356,
0.4280189871788025,
-5.667004108428955,
-0.3314040005207062,
0.5572180151939392,
-6.548211097717285,
0.40428799390792847,
0.4977959990501404,
-5.253486156463623,
-0.2284190058708191,
1.493811011314392,
-4.9480390548706055,
-0.00865700002759695,
-0... | [
-776231.25
] | [
-69.36085510253906,
1.3676714897155762,
-89.56854248046875,
-150.94918823242188,
-2.0978643894195557,
-36.9495849609375,
23.446231842041016,
-27.524999618530273,
5.404278755187988,
43.17133712768555,
17.14115333557129,
33.6443977355957,
-27.104145050048828,
2.4975619316101074,
53.0467491... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-6.754693984985352,
-1.0624229907989502,
0.47555598616600037,
-5.764303207397461,
-0.7213249802589417,
-0.6280450224876404,
-6.000740051269531,
-1.2548619508743286,
-1.5505800247192383,
-5.755988121032715,
0.35790500044822693,
-0.8110229969024658,
-4.439074993133545,
-1.1400729417800903,
... | [
-776490.875
] | [
8.748122215270996,
0.9249830842018127,
-3.7450315952301025,
-11.200664520263672,
6.422947406768799,
0.7777491807937622,
1.420556664466858,
2.1171233654022217,
2.1540937423706055,
0.11804967373609543,
-4.334335803985596,
-1.3241850137710571,
0.8636429309844971,
-8.11375904083252,
-3.29612... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-6.048336982727051,
-2.2582008838653564,
-0.5013440251350403,
-5.622453212738037,
-2.3999130725860596,
-1.5026969909667969,
-5.355234146118164,
-1.2676090002059937,
0.2112240046262741,
-5.397679805755615,
-0.0028510000556707382,
-0.4156390130519867,
-4.631430149078369,
0.9899430274963379,
... | [
-776492.75
] | [
-0.7599037885665894,
-1.9016063213348389,
-1.783525824546814,
-0.5105872750282288,
-0.44190093874931335,
0.7087593078613281,
3.7369916439056396,
5.2858567237854,
4.551057815551758,
1.1265904903411865,
6.387376308441162,
1.6245677471160889,
-7.00209903717041,
-4.450526237487793,
-7.750899... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
6.863358020782471,
0.4768660068511963,
0.17802900075912476,
5.426894187927246,
-0.03249699994921684,
0.18578700721263885,
4.522964954376221,
0.8268010020256042,
-0.695393979549408,
3.1062469482421875,
0.2732760012149811,
-0.8352180123329163,
3.1495471000671387,
-0.7583709955215454,
-1.18... | [
-776529.3125
] | [
-4.128468990325928,
-3.7225852012634277,
2.0216565132141113,
2.1154916286468506,
6.690625190734863,
-3.3278489112854004,
-2.4947824478149414,
-8.359342575073242,
0.15066686272621155,
3.268254518508911,
5.898087501525879,
4.099245548248291,
-0.9290599226951599,
-0.8564817905426025,
-1.818... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-7.1231160163879395,
1.7648320198059082,
0.5143529772758484,
-8.192778587341309,
1.572456955909729,
0.46866199374198914,
-6.48629903793335,
0.5226600170135498,
0.363988995552063,
-5.083479881286621,
0.6132169961929321,
0.3999199867248535,
-4.506893157958984,
-0.7770349979400635,
0.111674... | [
-776490.5
] | [
-0.3295811712741852,
1.5697507858276367,
0.3386598229408264,
-0.22841759026050568,
2.3587594032287598,
0.35723215341567993,
2.965858221054077,
-6.078597068786621,
-1.6815464496612549,
3.874807834625244,
-1.987886667251587,
0.4721607267856598,
-9.270631790161133,
5.03043794631958,
-2.6826... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-5.074782848358154,
-1.2004460096359253,
-1.433629035949707,
-4.507440090179443,
-0.23485800623893738,
-0.4001060128211975,
-3.4796879291534424,
0.7078949809074402,
-1.0228960514068604,
-2.9973700046539307,
1.8013859987258911,
-0.07052499800920486,
-3.8560678958892822,
2.3783628940582275,
... | [
-776529.875
] | [
0.09688513725996017,
2.516554117202759,
5.2856597900390625,
2.7067348957061768,
-0.9416071176528931,
-6.426474094390869,
-4.424013614654541,
3.130463123321533,
6.93742561340332,
1.293223261833191,
-3.7389092445373535,
-1.6839109659194946,
-0.6505995392799377,
2.113436698913574,
-0.772684... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-1.4923419952392578,
-3.946352005004883,
-0.040890999138355255,
-0.79128098487854,
-2.6136488914489746,
-0.5160239934921265,
0.2818000018596649,
-2.4692699909210205,
-0.3066909909248352,
-1.0591729879379272,
-2.435576915740967,
-1.602004051208496,
-1.506121039390564,
-1.7182320356369019,
... | [
-776305.3125
] | [
-27.71739959716797,
3.9065072536468506,
-150.9914093017578,
-33.931522369384766,
-91.16687774658203,
-65.79100799560547,
-12.747262954711914,
-10.213083267211914,
-0.9664963483810425,
22.771007537841797,
-21.665767669677734,
10.35887336730957,
-52.56045913696289,
176.77456665039062,
143.... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:3])([H:4])[O:5][C:6](=[O:7])[C:8]1=[C:9]([N:10]([C:11](=[N:12]1)[S:13][C:14]([H:15])([H:16])[H:17])[C:18]([H:19])([H:20])[H:21])[C:22](=[O:23])[O:24][C:25]([H:30])([H:31])[C:26]([H:27])([H:28])[H:29] | [
3.23759388923645,
2.97708797454834,
-0.8572070002555847,
2.0745689868927,
3.31707501411438,
0.06453099846839905,
1.6808160543441772,
4.3134050369262695,
-0.14605799317359924,
2.3917229175567627,
3.25260591506958,
1.110821008682251,
0.9731969833374023,
2.4327120780944824,
-0.1414840072393... | [
-776513.1875
] | [
-8.550483703613281,
-1.2321699857711792,
3.9737300872802734,
11.743109703063965,
3.858813524246216,
3.485949754714966,
0.44342711567878723,
-3.0172410011291504,
1.4908403158187866,
-2.341167688369751,
1.9844502210617065,
-3.5119004249572754,
-6.149749755859375,
0.7461861968040466,
-5.530... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1/[C:12](=[N:13]\[N:14]([H:22])[S:15](=[O:16])(=[O:17])[C:18]([H:19])([H:20])[H:21])/[C:23]([H:24])([H:25])[H:26])[O:27][C:28]([H:29])([H:30])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
-4.603490829467773,
-1.7271939516067505,
0.29785001277923584,
-4.008604049682617,
-2.646574020385742,
0.2878290116786957,
-3.9871740341186523,
-0.7025759816169739,
-0.4427439868450165,
-2.762505054473877,
-0.2603999972343445,
-0.047442998737096786,
-2.20188307762146,
0.7483969926834106,
... | [
-776438.6875
] | [
-2.4625518321990967,
-4.171956539154053,
3.308286428451538,
-0.2787722945213318,
1.0926499366760254,
0.18350106477737427,
6.26653528213501,
6.693142890930176,
-3.0531299114227295,
3.5226449966430664,
1.3613593578338623,
-0.5181160569190979,
1.017853021621704,
2.049250602722168,
-0.218118... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
4.792385101318359,
2.1513218879699707,
0.6766369938850403,
5.280152797698975,
3.09112811088562,
0.9327099919319153,
5.811429977416992,
1.1891460418701172,
0.5779449939727783,
5.386828899383545,
-0.15208399295806885,
0.6271190047264099,
4.7111029624938965,
-0.665012001991272,
-0.658330976... | [
-776489.5625
] | [
0.3663700819015503,
1.405016541481018,
0.3970911502838135,
-2.4320311546325684,
0.5883735418319702,
-0.6270514726638794,
2.378950357437134,
1.0114021301269531,
-1.1976851224899292,
-1.2537117004394531,
-6.767371654510498,
-5.5991291999816895,
6.203098773956299,
-0.7456964254379272,
9.781... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
4.542059898376465,
2.230159044265747,
0.44981300830841064,
3.967310905456543,
2.012993097305298,
1.3573999404907227,
5.644248962402344,
1.3675940036773682,
0.3229050040245056,
5.3845062255859375,
0.0077669997699558735,
0.5805690288543701,
4.7391557693481445,
-0.7584090232849121,
-0.58865... | [
-776489.8125
] | [
-0.8331803679466248,
2.397099256515503,
-0.4606167674064636,
-0.245907261967659,
0.14579787850379944,
-0.3055647313594818,
2.393850088119507,
-0.04228993505239487,
-2.7182445526123047,
-1.1958531141281128,
-7.463786602020264,
-4.6244683265686035,
6.324380874633789,
1.443994402885437,
11.... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-4.765724182128906,
-1.2156540155410767,
-1.6369609832763672,
-4.444034099578857,
-0.17473900318145752,
-1.7362439632415771,
-4.327009201049805,
-1.7919729948043823,
-0.4248270094394684,
-4.962654113769531,
-1.298570990562439,
0.7243090271949768,
-4.601102828979492,
0.16155600547790527,
... | [
-776491.1875
] | [
-0.03491887077689171,
1.983323574066162,
-2.0700924396514893,
-0.9605612754821777,
-1.0914829969406128,
-0.045970723032951355,
2.503079652786255,
-1.8307452201843262,
2.4613826274871826,
0.3308025598526001,
4.661995887756348,
2.702284574508667,
-4.409909725189209,
-7.092011451721191,
-6.... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C:5]([C@:4]([C:24]([C:23]([C:22]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:33])[C:1]([H:2])([H:3])[H:34])([H:31])[H:32])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
-5.156710147857666,
-0.6289899945259094,
-0.8826109766960144,
-5.577690124511719,
-0.15231800079345703,
-0.1506980061531067,
-5.088624000549316,
0.11513599753379822,
-1.8618969917297363,
-3.7056798934936523,
-0.9491959810256958,
-0.6076599955558777,
-2.996570110321045,
0.20590199530124664,... | [
-776156.9375
] | [
40.07321548461914,
-81.55863189697266,
-202.0544891357422,
-61.23984909057617,
58.560672760009766,
97.94931030273438,
-19.155723571777344,
-42.437198638916016,
52.88626480102539,
-98.34149932861328,
-32.319053649902344,
76.3346939086914,
-10.957657814025879,
238.2827606201172,
54.0803604... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-1.7795740365982056,
-2.654524087905884,
1.0334370136260986,
-0.7305949926376343,
-2.872957944869995,
-0.043779000639915466,
-0.7513750195503235,
-3.9061028957366943,
-0.40334901213645935,
-0.8824689984321594,
-2.1889960765838623,
-0.8858759999275208,
0.5712509751319885,
-2.641124010086059... | [
-776489.6875
] | [
9.990839958190918,
-1.1352434158325195,
-3.9372198581695557,
-13.0650053024292,
1.978089451789856,
-8.80188274383545,
1.4499757289886475,
2.536825656890869,
0.5415039658546448,
0.7438122034072876,
-5.507113933563232,
4.48438835144043,
-0.8663039207458496,
-5.027663230895996,
10.260120391... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[H:17])[H:18])[S:19](=[O:20])(=[O:21])[N:22]([C-:27]([H:33])[H:34])[C:23]([H:24])([H:25])[H:26])[O:5][C:1]([H:2])([H:3])[H:4])[H:12].[H:31][N+:30](=[C:28]=[O:29])[H:32] | [
-2.3706769943237305,
-2.4910221099853516,
-0.26082101464271545,
-1.461756944656372,
-2.8544139862060547,
-0.9928659796714783,
-3.164124011993408,
-2.9831581115722656,
-0.5601069927215576,
-2.061608076095581,
-2.634040117263794,
0.6693630218505859,
-2.756031036376953,
-1.3334100246429443,
... | [
-776189.8125
] | [
106.92237854003906,
-54.354713439941406,
-133.47848510742188,
-49.476219177246094,
3.0062708854675293,
48.96806716918945,
-85.09686279296875,
-94.10348510742188,
-12.336156845092773,
22.083599090576172,
5.986026763916016,
98.05630493164062,
18.61652946472168,
192.99502563476562,
45.67152... |
[H+:22].[H:23]/[C:17](=[C:18](/[O-:19])\[O:20][H:21])/[S:16][C:11]1=[N:10][C:9](=[C:8]([C:13](=[O:14])[N:12]1[H:15])[C:7]([H:26])([H:27])[C:4]([H:5])([H:6])[C:3]([H:28])([H:29])[C:2]([H:30])([H:31])[C:1]([H:32])([H:33])[H:34])[O:24][H:25] | [
-5.848050117492676,
-1.2619099617004395,
-0.21550600230693817,
-5.790349006652832,
0.19682399928569794,
0.10371799767017365,
-4.917425155639648,
1.1964919567108154,
-0.8029659986495972,
-3.551071882247925,
0.6643720269203186,
-0.8807439804077148,
-3.0621650218963623,
1.2041549682617188,
... | [
-776207
] | [
-12.718149185180664,
2.16884183883667,
-124.3515396118164,
-77.62025451660156,
49.68004608154297,
6.913580894470215,
-96.76432037353516,
-52.80848693847656,
-2.512099027633667,
-13.16567611694336,
-24.263044357299805,
39.474205017089844,
29.312440872192383,
7.410880088806152,
15.26013278... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
5.984539031982422,
1.9420349597930908,
-0.5588930249214172,
4.805414199829102,
1.8868639469146729,
0.17069600522518158,
4.913519859313965,
2.551537036895752,
1.0757050514221191,
3.868788003921509,
2.2552490234375,
-0.437624990940094,
4.368587970733643,
0.38378000259399414,
0.435144007205... | [
-776196.625
] | [
-88.07331848144531,
-47.57261276245117,
-138.25491333007812,
-147.6654510498047,
-8.240739822387695,
15.159785270690918,
-17.01807403564453,
-40.49589920043945,
-2.095736026763916,
44.18293380737305,
-9.830083847045898,
27.24709701538086,
171.79518127441406,
171.98672485351562,
188.81416... |
[H:21][C:17]1=[C:18]([O:19][C:15](=[C:16]1[H:22])[C:13](=[O:14])[N:12]2[C:23]([C:25]([N:8]([C:9]([C:11]2([H:29])[H:30])([H:10])[H:31])[S:5](=[O:6])(=[O:7])[C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])([H:26])[H:27])([H:24])[H:28])[H:20] | [
4.641898155212402,
1.2733230590820312,
1.6664299964904785,
3.2050790786743164,
0.8481420278549194,
1.4660359621047974,
2.9077260494232178,
0.060196999460458755,
2.1515181064605713,
2.515810966491699,
1.686061978340149,
1.5133609771728516,
3.075716018676758,
0.15658199787139893,
-0.217919... | [
-776480.25
] | [
3.6281867027282715,
0.6568535566329956,
-0.5690233111381531,
0.47313192486763,
-8.164763450622559,
-20.832231521606445,
-2.917961597442627,
-1.9324637651443481,
1.5974338054656982,
-3.6654322147369385,
1.0854970216751099,
0.3266415297985077,
-10.78334903717041,
0.6283689141273499,
5.4090... |
[H+:25].[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C:12]([H:29])([H:30])[C:9]([H:10])([H:11])[N:7]([H:8])[C:5](=[O:6])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:28])[H:27])[S:21](=[O:22])(=[O:23])[N-:24][H:26])[H:20] | [
-0.268436998128891,
-3.6250710487365723,
-0.5175179839134216,
0.8376269936561584,
-4.03280782699585,
-0.7385169863700867,
-0.07630699872970581,
-2.6049139499664307,
0.4341610074043274,
-1.4061139822006226,
-2.147439956665039,
0.788748025894165,
-1.9256850481033325,
-1.2425049543380737,
-... | [
-776021.125
] | [
36.722869873046875,
-39.8497428894043,
-77.15298461914062,
-60.54616928100586,
12.525602340698242,
9.673797607421875,
-64.87045288085938,
-35.64067077636719,
20.702295303344727,
40.16414260864258,
-1.3914934396743774,
-93.40303802490234,
-294.4001770019531,
-127.22091674804688,
608.63464... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C:12]([H:29])([H:30])[C:9]([H:10])([H:11])[N:7]([H:8])[C:5](=[O:6])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:28])[H:27])[S:21](=[O:22])(=[O:23])[N:24]([H:25])[H:26])[H:20] | [
0.37612199783325195,
2.6825969219207764,
1.2555040121078491,
0.24348899722099304,
3.7521519660949707,
1.0567899942398071,
-0.780896008014679,
1.9575450420379639,
0.8985199928283691,
-1.0745209455490112,
2.046942949295044,
-0.4780069887638092,
-2.1704049110412598,
1.0600249767303467,
-0.8... | [
-776492.5625
] | [
1.1604100465774536,
0.9677473902702332,
0.8501044511795044,
0.8286398649215698,
-0.24675749242305756,
0.492156058549881,
-5.568656921386719,
-1.6343779563903809,
-2.096022844314575,
3.673337936401367,
1.6164352893829346,
-4.355838298797607,
1.5287675857543945,
9.872288703918457,
7.247076... |
[H:34][C:9]1=[C:8]([N:12]([C:11](=[C:10]1[S:15](=[O:16])(=[O:17])[N:18]2[C:23]([C:22]([C:21]([C:20]([C:19]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:14])[H:13])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4] | [
-5.096405029296875,
-0.6261559724807739,
-1.2786250114440918,
-5.1792731285095215,
-0.7956079840660095,
-2.348686933517456,
-5.765085220336914,
0.17775000631809235,
-0.9643999934196472,
-5.351870059967041,
-1.531507968902588,
-0.7240689992904663,
-3.743134021759033,
-0.26493901014328003,
... | [
-776493.5625
] | [
-9.509344100952148,
-2.260465383529663,
2.741452217102051,
0.532088577747345,
0.33998554944992065,
1.2438634634017944,
0.9606028199195862,
-1.7261439561843872,
-1.0973339080810547,
0.11008806526660919,
1.7157893180847168,
-1.7756543159484863,
10.349685668945312,
2.8381285667419434,
0.404... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-5.870230197906494,
-2.034101963043213,
-0.5396360158920288,
-4.540279865264893,
-1.951843023300171,
0.19373300671577454,
-4.556282043457031,
-2.5440878868103027,
1.1104849576950073,
-3.7261929512023926,
-2.2898290157318115,
-0.4557560086250305,
-4.262764930725098,
-0.6150060296058655,
0... | [
-776490.0625
] | [
7.175127029418945,
4.611622333526611,
3.9736790657043457,
-2.1734488010406494,
-10.276252746582031,
-7.963907718658447,
1.190955638885498,
1.9384604692459106,
-2.5622782707214355,
-2.112438201904297,
0.38312098383903503,
4.06007194519043,
-2.7760438919067383,
1.7555570602416992,
7.261539... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:30])[S:13](=[O:14])(=[O:15])[N:16]2[C:24]([C:22]([O:21][C:19]([C:17]2([H:18])[H:29])([H:20])[H:28])([H:23])[H:27])([H:25])[H:26])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
-5.9301629066467285,
-1.3303649425506592,
0.5299400091171265,
-6.906321048736572,
-1.2004040479660034,
0.49231699109077454,
-5.301339149475098,
-0.013433000072836876,
-0.034313999116420746,
-4.053733825683594,
-0.015602000057697296,
-0.16890600323677063,
-3.160433053970337,
-1.170307040214... | [
-776129.8125
] | [
86.70159912109375,
28.766714096069336,
-113.6335678100586,
-103.11990356445312,
26.15069007873535,
1.6319422721862793,
-157.36041259765625,
-90.46566772460938,
68.45085906982422,
104.48971557617188,
-8.385000228881836,
-45.35133743286133,
-95.07801055908203,
151.39537048339844,
-16.49427... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C:5]([C@:4]([C:24]([C:23]([C:22]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:33])[C:1]([H:2])([H:3])[H:34])([H:31])[H:32])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
-2.3819820880889893,
-3.328579902648926,
-0.6474050283432007,
-1.38515305519104,
-3.595094919204712,
-0.9898359775543213,
-2.7686970233917236,
-4.144545078277588,
-0.0416329987347126,
-2.343935966491699,
-2.037475109100342,
0.1626330018043518,
-1.7871030569076538,
-0.889057993888855,
-0.... | [
-776491
] | [
2.1337497234344482,
5.917686939239502,
4.101982593536377,
2.3220770359039307,
-2.327775001525879,
-1.7703406810760498,
-0.8628354072570801,
-2.4917361736297607,
0.4318203032016754,
-3.804471969604492,
0.13364677131175995,
-5.542176723480225,
3.75447416305542,
-13.037871360778809,
-1.8062... |
[H:8][C:4]1=[C:5]([O:6][C:2](=[C:3]1[C:9](=[O:10])[N:11]2[C:12]([C:15]([N:16]([C:24]([C:26]2([H:27])[H:28])([H:25])[H:29])[S:17](=[O:18])(=[O:19])[C:20]([H:21])([H:22])[H:23])([H:30])[H:31])([H:13])[H:14])[C:1]([H:32])([H:33])[H:34])[H:7] | [
-4.265101909637451,
-1.0883129835128784,
-0.623445987701416,
-3.3088109493255615,
0.025968000292778015,
-0.25523000955581665,
-1.9471089839935303,
0.19220900535583496,
-0.06474299728870392,
-1.7949939966201782,
1.4035680294036865,
0.3770659863948822,
-3.0323851108551025,
1.877303957939148,... | [
-776104.875
] | [
-26.023969650268555,
-3.028562068939209,
-78.00115203857422,
-98.8121566772461,
-71.25235748291016,
1.886643648147583,
-138.5210723876953,
-147.05496215820312,
-93.34451293945312,
-12.532451629638672,
88.09278106689453,
7.592508316040039,
-64.74858856201172,
238.9398956298828,
135.777053... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
5.527097225189209,
0.12259799987077713,
-0.4226070046424866,
4.471219062805176,
0.8422300219535828,
0.019480999559164047,
4.552810192108154,
1.988966941833496,
0.40093299746513367,
3.1879560947418213,
0.10613399744033813,
-0.006732000038027763,
1.9445339441299438,
0.5068770051002502,
0.4... | [
-776487.375
] | [
6.180747032165527,
-4.187416076660156,
-2.4949140548706055,
3.2770841121673584,
-6.477975368499756,
-3.4410557746887207,
-4.707876682281494,
3.7156338691711426,
2.6702210903167725,
-23.709434509277344,
19.28427505493164,
11.160110473632812,
19.82080078125,
-0.8372726440429688,
-3.1738843... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C@:5]([C:25]([C:24]([C:23]([C:22]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:34])[C:1]([H:2])([H:3])[H:4])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
0.9632530212402344,
2.5059139728546143,
-0.8618519902229309,
-0.08510400354862213,
2.226263999938965,
-0.9254260063171387,
1.3759599924087524,
2.5301709175109863,
-1.8676279783248901,
1.0364550352096558,
3.5009989738464355,
-0.4312019944190979,
1.731721043586731,
1.509613037109375,
0.004... | [
-776487.1875
] | [
2.230973958969116,
-5.218015670776367,
5.645262241363525,
-2.6264939308166504,
0.3655174672603607,
-0.6701430678367615,
1.2133451700210571,
0.6918222308158875,
-3.2411489486694336,
0.06992074847221375,
3.704324722290039,
-0.03444454446434975,
-5.4980082511901855,
19.187660217285156,
1.60... |
[H+:28].[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C-:14](/[C:13](=[S+:12]/[C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])/[H:29])[O-:15])[C:23]([H:24])([H:25])[H:26] | [
-0.010786999948322773,
-4.00647497177124,
0.1612669974565506,
-0.19453300535678864,
-2.7096750736236572,
0.7973549962043762,
-0.6930950284004211,
-2.7872540950775146,
1.7255820035934448,
0.6333850026130676,
-2.1731150150299072,
0.943539023399353,
-1.2348469495773315,
-2.0529439449310303,
... | [
-776279.6875
] | [
-77.9840316772461,
54.212467193603516,
-140.21633911132812,
-95.03561401367188,
-35.13950729370117,
-34.41386032104492,
-18.096439361572266,
-3.0246713161468506,
23.220069885253906,
69.90145111083984,
54.567440032958984,
-2.014312744140625,
-113.93099975585938,
-98.3393783569336,
179.183... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-6.046582221984863,
-1.7931489944458008,
-0.6496949791908264,
-5.732354164123535,
-0.5628629922866821,
0.18845799565315247,
-6.631673812866211,
0.025622999295592308,
0.37922701239585876,
-5.269989967346191,
-0.8573949933052063,
1.1360780000686646,
-4.848927021026611,
0.32795900106430054,
... | [
-776491.875
] | [
4.743013858795166,
8.012533187866211,
1.956059217453003,
-4.459124565124512,
-10.548481941223145,
5.822604179382324,
3.148711681365967,
-1.092896580696106,
0.21877805888652802,
-2.7971181869506836,
2.632310390472412,
-2.611772060394287,
-3.1862618923187256,
5.3210930824279785,
-4.3237147... |
[H:55][c:8]1[c:7]([c:6]([c:5]([c:10]([c:9]1[H:54])[N:11]2[C:17]([C:15]([N:14]([C:13]([C:12]2([H:52])[H:53])([H:50])[H:51])[C@@:21]3([C:40]([C:39]([C:38]([N:23]([C:22]3([H:47])[H:48])[C:24]([H:36])([H:37])[c:25]4[c:30]([c:29]([c:28]([c:27]([c:26]4[H:35])[F:34])[H:33])[F:32])[H:31])([H:45])[H:46])([H:43])[H:44])([H:41])[... | [
-1.7923510074615479,
-2.78712797164917,
-0.7088559865951538,
-2.401639938354492,
-3.436250925064087,
-1.3291490077972412,
-0.7228040099143982,
-2.729965925216675,
-1.3337069749832153,
-2.176384925842285,
-1.4701629877090454,
-0.8484249711036682,
-3.405482053756714,
-1.2501469850540161,
-... | [
-835850.5625
] | [
85.67637634277344,
-10.862519264221191,
-91.72825622558594,
-7.692144870758057,
-5.352140426635742,
-1.3580769300460815,
-54.3172721862793,
-19.16378402709961,
53.08287811279297,
-11.86414623260498,
-15.057764053344727,
4.453894138336182,
-102.44014739990234,
142.7920379638672,
81.137275... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-0.9552739858627319,
-3.5358688831329346,
-1.9164760112762451,
-0.2514309883117676,
-3.019005060195923,
-0.6736810207366943,
-0.26603999733924866,
-3.7605559825897217,
0.1299930065870285,
0.780788004398346,
-2.7288780212402344,
-0.8922110199928284,
-0.9150270223617554,
-1.833475947380066,
... | [
-776488.875
] | [
1.0868761539459229,
6.837170124053955,
8.497092247009277,
6.361786365509033,
-14.302397727966309,
-2.6252548694610596,
0.9855548143386841,
3.5396792888641357,
-3.496183395385742,
-4.779297351837158,
-2.0348761081695557,
2.4602253437042236,
-1.0618932247161865,
2.1849749088287354,
-10.168... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
-4.78826379776001,
-1.3600959777832031,
-0.7518630027770996,
-3.860274076461792,
-1.2383899688720703,
0.22429600358009338,
-3.91218900680542,
-1.8341779708862305,
1.2773449420928955,
-2.7563979625701904,
-0.310137003660202,
-0.10727100074291229,
-1.6899750232696533,
0.08730600029230118,
... | [
-776490.875
] | [
-5.545955657958984,
-0.6865406036376953,
-5.717193126678467,
-2.4116742610931396,
1.0989928245544434,
-7.655922889709473,
3.8938069343566895,
0.6001440286636353,
5.264387130737305,
20.185592651367188,
2.0272974967956543,
26.325223922729492,
-19.143095016479492,
-9.139921188354492,
-6.306... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
5.175038814544678,
2.920030117034912,
0.5775920152664185,
4.766854763031006,
3.838160991668701,
0.16006700694561005,
4.690723896026611,
1.8671269416809082,
-0.21441100537776947,
5.140282154083252,
0.5989490151405334,
0.21479199826717377,
4.55139684677124,
-0.4556550085544586,
-0.72182798... | [
-776493
] | [
0.4426005780696869,
1.8793294429779053,
1.9416502714157104,
1.2665706872940063,
0.9890304803848267,
1.7978458404541016,
-2.7871205806732178,
-5.556521415710449,
-4.838475704193115,
0.42393696308135986,
-6.163992404937744,
-2.5320041179656982,
6.596893310546875,
5.004120826721191,
7.07758... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C:5]([C@:4]([C:24]([C:23]([C:22]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:33])[C:1]([H:2])([H:3])[H:34])([H:31])[H:32])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
-0.4149619936943054,
-2.620008945465088,
1.279723048210144,
0.03891399875283241,
-3.525938034057617,
0.8827549815177917,
0.318450003862381,
-1.8194810152053833,
1.22633695602417,
-1.6676830053329468,
-2.2637391090393066,
0.4851279854774475,
-2.3704380989074707,
-1.0004839897155762,
1.040... | [
-776485.9375
] | [
-6.566751956939697,
-0.7813042998313904,
-1.9680111408233643,
2.3151650428771973,
-1.8630043268203735,
-0.11501634120941162,
2.016829013824463,
0.8611444234848022,
0.15933284163475037,
5.278224468231201,
1.3720992803573608,
-1.943612813949585,
-0.22082477807998657,
-9.935199737548828,
10... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
4.926997184753418,
0.5387880206108093,
-0.6499379873275757,
3.9210801124572754,
0.8671330213546753,
0.19293400645256042,
4.004415988922119,
1.7395960092544556,
1.0280530452728271,
2.6916279792785645,
0.0658470019698143,
0.002400000113993883,
1.5133119821548462,
0.09333200007677078,
0.701... | [
-776488.4375
] | [
6.046555995941162,
-1.840274453163147,
-4.861656188964844,
2.8177895545959473,
-4.400238037109375,
-6.841703414916992,
-4.42642068862915,
1.9086180925369263,
4.884676933288574,
-21.30069923400879,
9.634733200073242,
21.859710693359375,
17.290000915527344,
3.4662058353424072,
-5.742829322... |
[H:13][c:10]1[c:11]([c:6]([c:7]([c:8]([c:9]1[C:14]([H:15])([H:16])[H:17])[H:18])[S:19](=[O:20])(=[O:21])[N:22]([C:23]([H:24])([H:25])[H:26])[C:27]([H:33])([H:34])[C:28](=[O:29])[N:30]([H:31])[H:32])[O:5][C:1]([H:2])([H:3])[H:4])[H:12] | [
-1.0228259563446045,
-3.122714042663574,
-0.08633799850940704,
-0.2616389989852905,
-3.104926109313965,
0.694811999797821,
-0.5884199738502502,
-2.7521910667419434,
-1.0161620378494263,
-1.3854819536209106,
-4.141119003295898,
-0.22624100744724274,
-2.1646409034729004,
-2.376332998275757,
... | [
-776480.5625
] | [
6.766425132751465,
-10.039525985717773,
-0.9093835949897766,
-4.072793483734131,
-1.8007415533065796,
-2.618985414505005,
-2.5951030254364014,
-1.8176976442337036,
0.1366729885339737,
1.4183000326156616,
1.9150713682174683,
-0.9810688495635986,
-4.9527153968811035,
4.663191318511963,
5.2... |
[H:34][C:9]1=[C:8]([N:12]([C:11](=[C:10]1[S:15](=[O:16])(=[O:17])[N:18]2[C:23]([C:22]([C:21]([C:20]([C:19]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:14])[H:13])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4] | [
-5.069712162017822,
-1.031615972518921,
-1.270624041557312,
-5.1058349609375,
-1.3562840223312378,
-2.3069679737091064,
-5.79252290725708,
-0.2325029969215393,
-1.0939019918441772,
-5.293607234954834,
-1.8620569705963135,
-0.5977669954299927,
-3.7478599548339844,
-0.5587480068206787,
-1.... | [
-776494.0625
] | [
-9.368443489074707,
-2.662956714630127,
2.8735337257385254,
0.4398186504840851,
0.6001001596450806,
1.2201541662216187,
1.1015329360961914,
-1.776256799697876,
-0.7477158904075623,
0.0852036103606224,
1.4941120147705078,
-2.130026340484619,
10.102652549743652,
3.454237461090088,
0.212017... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-5.533872127532959,
-0.5840160250663757,
1.8824620246887207,
-5.354776859283447,
-1.305055022239685,
0.5515959858894348,
-4.5704240798950195,
-0.48718899488449097,
-0.4749920070171356,
-3.109360933303833,
-0.27887099981307983,
-0.0870710015296936,
-2.639909029006958,
-1.2468019723892212,
... | [
-776532.3125
] | [
0.3890334963798523,
-4.745396137237549,
-3.352369546890259,
-1.4171178340911865,
5.359353542327881,
-1.8599733114242554,
2.788519859313965,
-6.5195631980896,
5.768557071685791,
-5.566446781158447,
3.703758955001831,
-8.006720542907715,
0.8694522976875305,
-0.8585367798805237,
1.833904266... |
[H+:29].[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C-:5]([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-5.459444046020508,
-2.561635971069336,
0.05177199840545654,
-4.822610855102539,
-3.3024990558624268,
-0.6387770175933838,
-4.696437835693359,
-1.2450200319290161,
-0.24634400010108948,
-5.380777835845947,
-0.310930997133255,
0.4771299958229065,
-4.6696457862854,
0.835902988910675,
0.012... | [
-776151.3125
] | [
42.335975646972656,
-3.0781209468841553,
-135.18284606933594,
-41.858787536621094,
31.672657012939453,
35.32499694824219,
-61.255584716796875,
-127.68895721435547,
28.37920379638672,
-61.83649826049805,
31.946016311645508,
-101.59192657470703,
-32.07168197631836,
81.99413299560547,
333.6... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1/[C:12](=[N:13]\[N:14]([H:22])[S:15](=[O:16])(=[O:17])[C:18]([H:19])([H:20])[H:21])/[C:23]([H:24])([H:25])[H:26])[O:27][C:28]([H:29])([H:30])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
5.30038595199585,
-0.27648499608039856,
-1.6803909540176392,
4.807845115661621,
-0.6787890195846558,
-2.5710699558258057,
4.44497013092041,
0.5768749713897705,
-0.9584500193595886,
3.2880280017852783,
0.06560999900102615,
-0.45864200592041016,
2.4904630184173584,
0.9763240218162537,
0.23... | [
-776449.25
] | [
3.9007203578948975,
-4.223970413208008,
-3.3864214420318604,
0.3329998850822449,
0.2565678060054779,
1.0286120176315308,
-8.628212928771973,
2.9711897373199463,
5.734443187713623,
-2.7215611934661865,
0.18502958118915558,
1.4540525674819946,
1.3645894527435303,
4.683812618255615,
-0.1556... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-5.714849948883057,
-0.7759950160980225,
-1.2928669452667236,
-5.532395839691162,
0.060075998306274414,
-0.030319999903440475,
-4.659529209136963,
-0.6291530132293701,
1.0285669565200806,
-3.221407890319824,
-0.11388900130987167,
1.0761630535125732,
-2.7030770778656006,
-0.5924980044364929... | [
-776530.375
] | [
-1.182088017463684,
4.9454345703125,
2.3609862327575684,
-0.6797754764556885,
-5.617002010345459,
0.3242153227329254,
1.1782352924346924,
7.318099021911621,
2.2236196994781494,
-3.413250684738159,
-6.212464332580566,
-2.8551855087280273,
1.2930097579956055,
1.2489683628082275,
0.49984136... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-5.266761779785156,
-2.8288140296936035,
0.858269989490509,
-4.880654811859131,
-3.7953689098358154,
0.5411339998245239,
-4.739625930786133,
-1.8746620416641235,
-0.02537200041115284,
-5.160356044769287,
-0.5582389831542969,
0.26573601365089417,
-4.546432018280029,
0.3796589970588684,
-0... | [
-776493.1875
] | [
-0.40729159116744995,
-1.5756466388702393,
2.2105448246002197,
-1.2883411645889282,
-0.7839166522026062,
1.8617709875106812,
2.8244075775146484,
5.087357044219971,
-5.512447834014893,
0.15781499445438385,
5.8560943603515625,
-2.8910090923309326,
-6.892268180847168,
-3.7437686920166016,
6... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:30])[S:13](=[O:14])(=[O:15])[N:16]2[C:24]([C:22]([O:21][C:19]([C:17]2([H:18])[H:29])([H:20])[H:28])([H:23])[H:27])([H:25])[H:26])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
-5.315770149230957,
-1.3044300079345703,
-0.36527401208877563,
-5.629453182220459,
-0.6670010089874268,
-1.1981910467147827,
-4.530482769012451,
-0.5951809883117676,
0.5619590282440186,
-3.3527209758758545,
-0.05644100159406662,
0.14019900560379028,
-2.620763063430786,
0.6436229944229126,
... | [
-776469.9375
] | [
-2.592517852783203,
-2.360062599182129,
-2.9769301414489746,
0.5385003089904785,
-0.556488037109375,
0.42922452092170715,
4.801938533782959,
4.223659515380859,
4.038835525512695,
3.2209935188293457,
0.985595166683197,
0.07721829414367676,
-2.7425312995910645,
-3.1760094165802,
-2.4447243... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-6.284895896911621,
-1.516975998878479,
-1.6105480194091797,
-5.71196985244751,
-0.7963659763336182,
-0.3963879942893982,
-4.209165096282959,
-0.5706130266189575,
-0.5312139987945557,
-4.00885009765625,
0.029001999646425247,
-1.421483039855957,
-3.7040629386901855,
-1.5321840047836304,
-... | [
-776536.4375
] | [
-0.9695877432823181,
2.5013270378112793,
5.460444927215576,
4.349448204040527,
-2.5051987171173096,
-6.692965030670166,
-6.636734485626221,
2.9971768856048584,
8.126797676086426,
1.1942356824874878,
-0.500207781791687,
-1.7223777770996094,
1.1122266054153442,
-0.6738380789756775,
-1.5973... |
[H+:25].[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N-:10]/[C:11](=[S+:16]\[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])/[N:12]([C:13]1=[O:14])[H:15])[O-:24] | [
-5.143743991851807,
-1.2942769527435303,
-1.1758840084075928,
-4.429865837097168,
-0.2877730131149292,
-0.30685099959373474,
-3.4334020614624023,
0.7279850244522095,
-1.046470046043396,
-3.0233139991760254,
1.7495059967041016,
-0.17346900701522827,
-3.9015159606933594,
2.1922450065612793,
... | [
-776176.0625
] | [
-24.364042282104492,
-33.87689208984375,
-82.06981658935547,
-55.31403350830078,
32.446739196777344,
37.47408676147461,
-164.4563751220703,
-58.00069046020508,
33.65603256225586,
-36.804378509521484,
-79.2129135131836,
142.82022094726562,
-62.61907958984375,
50.196170806884766,
28.244207... |
[H+:29].[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])/[C:13](=[S+:12]\[C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:5])[O-:7])/[H:28])[C:23]([H:24])([H:25])[H:26].[H:3][C-:2]([H:4])[C:1]([H:32])([H:33])[H:34] | [
0.8633390069007874,
3.8037569522857666,
0.17773500084877014,
-0.5374969840049744,
3.828744888305664,
0.31156599521636963,
-0.7741320133209229,
3.697956085205078,
1.3296129703521729,
-1.0590369701385498,
4.7742390632629395,
0.01245800033211708,
-1.322708010673523,
2.7074050903320312,
-0.6... | [
-776228.5
] | [
54.88465118408203,
-60.299869537353516,
-134.33448791503906,
-102.77127075195312,
18.209951400756836,
-32.76121520996094,
-25.72338104248047,
-24.773836135864258,
24.424274444580078,
11.7609224319458,
-21.126087188720703,
-3.5502426624298096,
52.37782287597656,
47.354881286621094,
124.89... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
6.220456123352051,
0.3357340097427368,
0.7573779821395874,
5.191175937652588,
1.4587609767913818,
0.7120659947395325,
3.7501840591430664,
0.95278000831604,
0.7458530068397522,
3.0757970809936523,
1.808182954788208,
0.8354520201683044,
3.6075100898742676,
0.31532201170921326,
1.6205049753... | [
-776536.875
] | [
-1.6110422611236572,
5.291867256164551,
-1.0816739797592163,
-2.1583354473114014,
-3.428232431411743,
3.946850061416626,
4.8975749015808105,
2.8616814613342285,
-5.555538177490234,
-1.422975778579712,
-0.740842878818512,
1.0579657554626465,
-1.4623900651931763,
0.18106301128864288,
1.715... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-5.117178916931152,
-1.109684944152832,
-1.1354680061340332,
-4.419870853424072,
-0.9008579850196838,
-1.9569170475006104,
-5.946664810180664,
0.0023060000967234373,
-0.8813809752464294,
-5.26816987991333,
1.2092490196228027,
-0.6662740111351013,
-4.4116740226745605,
1.2507829666137695,
... | [
-776489.125
] | [
0.9456720948219299,
-2.162609100341797,
0.3781832456588745,
-0.10315101593732834,
-0.1770075112581253,
-0.3670341372489929,
-3.271077871322632,
0.411798894405365,
0.20895707607269287,
0.376048743724823,
2.5387229919433594,
4.874659061431885,
-7.3607563972473145,
-0.6240691542625427,
-3.8... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
7.261282920837402,
0.8830639719963074,
0.8308519721031189,
5.913701057434082,
0.5752630233764648,
1.1033920049667358,
5.039143085479736,
0.5581480264663696,
-0.1621129959821701,
3.483135938644409,
0.12979699671268463,
0.19125300645828247,
3.0539920330047607,
0.7822319865226746,
0.6957979... | [
-776262.4375
] | [
38.835933685302734,
-62.507938385009766,
-101.92526245117188,
-111.91242218017578,
110.3272705078125,
-9.530746459960938,
-87.89067840576172,
0.51894611120224,
21.715036392211914,
66.90523529052734,
-149.2663116455078,
-22.967227935791016,
-74.87138366699219,
147.36363220214844,
123.8015... |
[H:21][C:17]1=[C:18]([O:19][C:15](=[C:16]1[H:22])[C:13](=[O:14])[N+:12](=[C:23]([H:24])[H:28])[C:11]([H:29])([H:30])[C:9]([H:10])([H:31])[N+:8](=[C:25]([H:26])[H:27])[S:5]([C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])([O-:6])[O-:7])[H:20] | [
-4.257783889770508,
-0.9465439915657043,
-1.685431957244873,
-4.193150997161865,
0.035721998661756516,
-0.6357129812240601,
-4.129166126251221,
1.1674859523773193,
-0.9915980100631714,
-5.1600341796875,
-0.11969400197267532,
-0.019745999947190285,
-2.8752009868621826,
-0.4118509888648987,
... | [
-776165.5
] | [
-48.57053756713867,
-69.82176208496094,
-142.73806762695312,
-110.37580871582031,
51.3176155090332,
5.828848838806152,
1.605930209159851,
-58.428707122802734,
20.133865356445312,
41.53520584106445,
17.168123245239258,
-7.751115798950195,
18.991884231567383,
192.66983032226562,
209.642456... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-0.12330800294876099,
-3.0531229972839355,
0.5773509740829468,
0.5705289840698242,
-2.3497679233551025,
-0.5793499946594238,
1.190871000289917,
-3.0554230213165283,
-1.1395659446716309,
-0.1617020070552826,
-1.8745570182800293,
-1.2363289594650269,
1.4027169942855835,
-1.2857240438461304,
... | [
-776491.8125
] | [
6.240221977233887,
6.529548168182373,
-4.4666829109191895,
-5.789283752441406,
-13.49738597869873,
-4.317723751068115,
-2.4100852012634277,
3.3053646087646484,
0.7816956043243408,
5.301328182220459,
-2.9607093334198,
2.7665703296661377,
-2.632253408432007,
5.0128936767578125,
3.137477397... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
1.1186070442199707,
4.165494918823242,
0.8644589781761169,
0.5842959880828857,
3.243602991104126,
-0.2605150043964386,
-0.15130600333213806,
2.686918020248413,
0.18448899686336517,
0.028514999896287918,
3.797283887863159,
-1.0893980264663696,
1.440567970275879,
2.258716106414795,
-1.0648... | [
-776226.625
] | [
-7.640016078948975,
85.59584045410156,
-212.95701599121094,
-25.578445434570312,
46.833560943603516,
-73.1021499633789,
-39.20285415649414,
-43.48981857299805,
21.51357650756836,
24.52993392944336,
-9.265563011169434,
23.94104766845703,
-47.15272521972656,
52.88005447387695,
114.23337554... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-5.5382771492004395,
-0.735630989074707,
1.6871169805526733,
-4.3439412117004395,
-0.9429029822349548,
0.7641310095787048,
-4.420842170715332,
-0.040828000754117966,
-0.46432599425315857,
-4.413703918457031,
1.0056530237197876,
-0.15519599616527557,
-5.358434200286865,
-0.22930799424648285... | [
-776538.9375
] | [
5.270260810852051,
-2.5403809547424316,
-1.2725129127502441,
-5.618104457855225,
4.500329494476318,
-1.5675463676452637,
4.665804862976074,
-6.109382152557373,
0.5692628622055054,
-1.9360828399658203,
1.2002952098846436,
-0.35325372219085693,
-1.8739850521087646,
1.2755557298660278,
0.06... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-4.02294397354126,
-2.4885740280151367,
0.24547800421714783,
-3.0689210891723633,
-1.9625509977340698,
0.12334500253200531,
-5.116703033447266,
-1.7306870222091675,
-0.20748800039291382,
-5.306951999664307,
-0.4969649910926819,
0.4603700041770935,
-4.796244144439697,
0.6977159976959229,
... | [
-776490.4375
] | [
2.163729667663574,
-2.5151619911193848,
1.683325171470642,
-0.7339390516281128,
-0.9500821828842163,
0.34776929020881653,
-2.2364585399627686,
4.865041732788086,
-5.126312732696533,
-0.0371067114174366,
7.457690238952637,
-3.0576584339141846,
-5.581864833831787,
-6.747542381286621,
8.596... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-3.2544519901275635,
-0.37678098678588867,
-3.1217589378356934,
-2.861358880996704,
-0.8925899863243103,
-1.742480993270874,
-3.985116958618164,
-0.6890299916267395,
-0.7275859713554382,
-3.6589059829711914,
-1.2217680215835571,
0.6705899834632874,
-3.0347158908843994,
-2.1129310131073,
... | [
-776532.75
] | [
4.0565667152404785,
-2.688920259475708,
3.850018262863159,
-5.336480617523193,
3.604250907897949,
-3.022716999053955,
5.821847438812256,
-5.670840263366699,
1.7253412008285522,
-3.2339699268341064,
5.048905849456787,
0.5937263369560242,
-1.0741013288497925,
-2.0213279724121094,
0.8441278... |
[H:5][C-:4]([H:6])[C:3]([H:28])([H:29])[C:2]([H:30])([H:31])[C:1]([H:32])([H:33])[H:34].[H:26][C:7](=[C:8]1[C:9](=[N+:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25])[H:27] | [
3.6349380016326904,
1.6431119441986084,
-2.0308759212493896,
3.187191963195801,
0.2802329957485199,
-1.686123013496399,
4.031915187835693,
-0.23125599324703217,
-0.5884690284729004,
3.35302996635437,
-1.6664899587631226,
-0.044105999171733856,
4.13975715637207,
-2.4614310264587402,
0.149... | [
-776291.8125
] | [
-9.879195213317871,
1.0889086723327637,
-120.06940460205078,
-103.7987289428711,
40.988121032714844,
46.7862434387207,
-179.812744140625,
-56.07157897949219,
112.0343246459961,
-3.026069402694702,
-26.740394592285156,
15.743910789489746,
-13.458395957946777,
25.8017520904541,
6.310974121... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-5.41644811630249,
-1.6987409591674805,
-0.1495870053768158,
-5.1753249168396,
-0.22873200476169586,
-0.4724389910697937,
-3.7009119987487793,
0.10375399887561798,
-0.6940230131149292,
-3.619729995727539,
1.1324800252914429,
-1.0518089532852173,
-3.2889161109924316,
-0.5563709735870361,
... | [
-776533.875
] | [
-1.3708850145339966,
5.61564302444458,
-0.06290069222450256,
3.489180088043213,
-2.711953639984131,
-3.8245692253112793,
-5.2327494621276855,
1.4874097108840942,
6.055691719055176,
1.6014881134033203,
-0.05282832682132721,
-1.367173433303833,
0.9365377426147461,
0.35132795572280884,
-1.8... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-2.6142349243164062,
-3.7090959548950195,
-0.6370720267295837,
-3.6457769870758057,
-2.6075029373168945,
-0.47415798902511597,
-4.324902057647705,
-2.5755560398101807,
-1.3332539796829224,
-4.239712238311768,
-2.7426650524139404,
0.435698002576828,
-2.968127965927124,
-1.3491569757461548,
... | [
-776490.125
] | [
-3.155416488647461,
10.268354415893555,
0.044201478362083435,
-6.900267601013184,
-10.777581214904785,
3.2603816986083984,
1.052411437034607,
0.7504599094390869,
3.424410343170166,
1.831052303314209,
0.5836800932884216,
-5.014309406280518,
8.702744483947754,
-3.653501510620117,
-5.412889... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
4.929276943206787,
1.3728619813919067,
0.33012399077415466,
3.7361769676208496,
1.5267870426177979,
-0.2875959873199463,
3.4503419399261475,
2.4897708892822266,
-0.964148998260498,
2.7924749851226807,
0.409976989030838,
-0.06070299819111824,
1.5338079929351807,
0.21521100401878357,
-0.56... | [
-776490
] | [
7.0554962158203125,
-0.7884962558746338,
3.4904487133026123,
5.05081033706665,
-4.248260974884033,
5.275794982910156,
-5.505532264709473,
1.2075191736221313,
-3.74412202835083,
-27.182722091674805,
6.202948093414307,
-15.87421703338623,
18.286170959472656,
7.936618328094482,
3.3213613033... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-3.07499098777771,
-3.06358003616333,
-0.9117630124092102,
-3.2896270751953125,
-1.810081958770752,
-0.20804299414157867,
-2.999324083328247,
-0.4533720016479492,
-1.051509976387024,
-3.4664149284362793,
0.7212719917297363,
-0.33074501156806946,
-4.5490498542785645,
0.547888994216919,
-0... | [
-776284.625
] | [
-12.923711776733398,
3.124408483505249,
-120.9924087524414,
-82.36827850341797,
63.100318908691406,
28.948421478271484,
-148.6066436767578,
-98.33130645751953,
24.584299087524414,
-51.19990539550781,
-74.28278350830078,
117.9793930053711,
5.861259460449219,
4.687244415283203,
4.181796550... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
-4.68318510055542,
-0.8709869980812073,
0.5000399947166443,
-3.6833319664001465,
-0.8825299739837646,
-0.4103280007839203,
-3.715388059616089,
-1.5282130241394043,
-1.4344229698181152,
-2.526885986328125,
-0.034981001168489456,
-0.044693998992443085,
-1.3770350217819214,
0.2212630063295364... | [
-776496.1875
] | [
-5.925605773925781,
0.06357305496931076,
5.283362865447998,
-2.9945123195648193,
1.8998311758041382,
7.277981281280518,
4.327311038970947,
-0.07050298899412155,
-4.962669372558594,
22.701297760009766,
-0.9943880438804626,
-25.156652450561523,
-20.356979370117188,
-6.155536651611328,
5.22... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C:12]([H:29])([H:30])[C:9]([H:10])([H:11])[N:7]([H:8])[C:5](=[O:6])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:28])[H:27])[S:21](=[O:22])(=[O:23])[N:24]([H:25])[H:26])[H:20] | [
-7.312161922454834,
-1.1052809953689575,
0.2291720062494278,
-7.582174777984619,
-0.7571640014648438,
1.1078829765319824,
-5.842606067657471,
-0.7020739912986755,
-0.050009001046419144,
-5.694884777069092,
0.5602089762687683,
-0.015762999653816223,
-4.2416510581970215,
0.717136025428772,
... | [
-776152.75
] | [
54.32587432861328,
-4.253090858459473,
-161.02825927734375,
-31.422277450561523,
42.138694763183594,
95.88607025146484,
-139.63841247558594,
-178.23046875,
7.291140556335449,
-14.312681198120117,
123.15845489501953,
-92.31024932861328,
-138.1304473876953,
301.22406005859375,
125.53310394... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1[N:12]([H:30])[S:13](=[O:14])(=[O:15])[N+:16](=[C:17]([H:18])[H:29])[C:24]([H:25])([H:26])[C:22]([H:23])([H:27])[O:21][C-:19]([H:20])[H:28])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
4.942842960357666,
0.917589008808136,
-0.9870049953460693,
4.43556022644043,
1.7575910091400146,
-1.3993480205535889,
4.565972805023193,
0.44766101241111755,
0.09722299873828888,
3.21315598487854,
-0.22177700698375702,
0.10031899809837341,
2.7724521160125732,
-0.9428160190582275,
1.17692... | [
-776140.4375
] | [
63.86186599731445,
4.3010358810424805,
-205.74600219726562,
-27.588390350341797,
20.762968063354492,
-8.822364807128906,
-153.21884155273438,
-116.47024536132812,
180.72079467773438,
-20.482088088989258,
-8.827584266662598,
-27.389963150024414,
19.641321182250977,
48.65989303588867,
27.9... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-4.153985977172852,
-2.522839069366455,
-1.9396129846572876,
-3.3286240100860596,
-1.9656959772109985,
-0.7864590287208557,
-4.0732197761535645,
-0.8579570055007935,
-0.0466420017182827,
-5.034264087677002,
-1.2413079738616943,
0.30230599641799927,
-4.26985502243042,
-0.027178000658750534,... | [
-776537.25
] | [
5.069361209869385,
0.2789418697357178,
3.205277919769287,
-6.838224411010742,
2.1448287963867188,
-1.4932451248168945,
6.1557440757751465,
-3.640366315841675,
2.8378095626831055,
-2.054870128631592,
0.36564910411834717,
-0.9095733761787415,
-2.2028844356536865,
0.4018213748931885,
-0.561... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-5.9771552085876465,
-0.49238699674606323,
1.3281519412994385,
-5.4711151123046875,
0.8846129775047302,
0.7522619962692261,
-4.448392868041992,
0.9475439786911011,
-0.41238299012184143,
-3.1815879344940186,
0.3128489851951599,
0.022278999909758568,
-3.288654088973999,
-0.8644459843635559,
... | [
-776187.375
] | [
-86.85557556152344,
61.251895904541016,
-117.96514892578125,
-98.61115264892578,
29.57225799560547,
12.064780235290527,
-75.3968734741211,
-213.5060577392578,
77.3252944946289,
-136.68173217773438,
-46.9210319519043,
158.9971160888672,
-14.514386177062988,
56.54362487792969,
12.070114135... |
[H:34][C:9]1=[C:8]([N:12]([C:11](=[C:10]1[S:15](=[O:16])(=[O:17])[N:18]2[C:23]([C:22]([C:21]([C:20]([C:19]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:14])[H:13])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4] | [
5.424540996551514,
1.1240479946136475,
1.1585030555725098,
6.1442060470581055,
0.3657119870185852,
0.8436480164527893,
5.524892807006836,
1.3284629583358765,
2.220906972885132,
5.59294319152832,
2.031002998352051,
0.5741950273513794,
4.096914768218994,
0.6536049842834473,
0.9700180292129... | [
-776497.4375
] | [
9.103357315063477,
2.7280962467193604,
-3.1214308738708496,
-1.0522561073303223,
1.691975712776184,
1.1126036643981934,
-0.5679383277893066,
-0.3948119878768921,
-1.1961424350738525,
0.05498414859175682,
-1.6352614164352417,
1.7550044059753418,
-9.86772632598877,
-3.3524677753448486,
0.5... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C:12]([H:29])([H:30])[C:9]([H:10])([H:11])[N:7]([H:8])[C:5](=[O:6])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:28])[H:27])[S:21](=[O:22])(=[O:23])[N:24]([H:25])[H:26])[H:20] | [
0.04969099909067154,
2.4276700019836426,
0.0768669992685318,
-0.8256739974021912,
2.285399913787842,
0.7078710198402405,
1.1792279481887817,
2.2461440563201904,
0.9033650159835815,
2.402332067489624,
2.3231658935546875,
0.20060600340366364,
2.6774849891662598,
1.0144360065460205,
-0.5485... | [
-776490.6875
] | [
-2.906653642654419,
0.009455736726522446,
-2.7526297569274902,
-0.24971257150173187,
1.315848708152771,
-1.0025370121002197,
5.82401180267334,
-0.43248552083969116,
4.224452018737793,
-3.0415360927581787,
0.9807143211364746,
-1.4254707098007202,
0.6764622926712036,
12.529212951660156,
6.... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
5.840134143829346,
1.0524649620056152,
-1.292268991470337,
5.025850772857666,
0.7998250126838684,
-0.029397999867796898,
3.6124000549316406,
0.32788699865341187,
-0.35604798793792725,
3.6612050533294678,
-0.5938000082969666,
-0.939503014087677,
3.104646921157837,
1.0852149724960327,
-0.9... | [
-776535.8125
] | [
-0.21163229644298553,
0.04209071770310402,
6.109724521636963,
-2.734636068344116,
-1.0775010585784912,
-7.882726192474365,
4.541820049285889,
1.4557174444198608,
9.778989791870117,
-0.7332085371017456,
-0.44805893301963806,
-1.9457224607467651,
-0.7761874794960022,
-0.15060283243656158,
... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-5.900643825531006,
-0.3216339945793152,
-0.30493199825286865,
-5.003077983856201,
-0.9735530018806458,
0.7401289939880371,
-3.630618095397949,
-0.31154000759124756,
0.8482059836387634,
-3.092564105987549,
-0.7461150288581848,
1.6944609880447388,
-3.754451036453247,
0.7566210031509399,
1... | [
-776537.1875
] | [
1.4812849760055542,
-4.263720512390137,
3.378816843032837,
0.92902672290802,
5.540150165557861,
0.9435530304908752,
-2.8700509071350098,
-6.689109802246094,
-3.242478132247925,
1.0320675373077393,
1.4667574167251587,
0.6078115701675415,
0.7471644878387451,
1.2724227905273438,
1.665003061... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C@:5]([C:25]([C:24]([C:23]([C:22]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:34])[C:1]([H:2])([H:3])[H:4])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
-3.1078619956970215,
-1.661046028137207,
-1.6907659769058228,
-3.300549030303955,
-0.955594003200531,
-2.4935600757598877,
-3.9618260860443115,
-2.327346086502075,
-1.604225993156433,
-2.230384111404419,
-2.2477149963378906,
-1.948809027671814,
-2.8807220458984375,
-0.9499120116233826,
-... | [
-776486.6875
] | [
3.385833263397217,
4.22639799118042,
6.0165581703186035,
-1.0279680490493774,
0.6434359550476074,
-3.743342876434326,
-2.3812592029571533,
-0.9899862408638,
-0.7058480978012085,
1.519986629486084,
-1.9017616510391235,
-1.4329876899719238,
-13.333810806274414,
-12.511387825012207,
6.69060... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-0.3804129958152771,
-2.5378739833831787,
-1.9576270580291748,
-0.8803979754447937,
-2.5256400108337402,
-0.5204629898071289,
-1.9072200059890747,
-2.1593379974365234,
-0.4619779884815216,
-0.8097969889640808,
-3.522355079650879,
-0.07354100048542023,
-0.11482299864292145,
-1.6090259552001... | [
-776489.875
] | [
-0.2580737769603729,
2.68697452545166,
8.642637252807617,
-2.1761975288391113,
-10.190713882446289,
-7.229124546051025,
2.975494146347046,
-0.9392248392105103,
1.0165960788726807,
-2.1225972175598145,
3.9737775325775146,
-0.7802785634994507,
-3.63024640083313,
7.470913410186768,
-0.97019... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
5.152149200439453,
2.66062593460083,
0.9253749847412109,
4.870934009552002,
3.4473109245300293,
0.21285200119018555,
4.6213297843933105,
1.417726993560791,
0.5499259829521179,
5.067850112915039,
0.9797980189323425,
-0.7100769877433777,
4.516414165496826,
-0.4199970066547394,
-0.970723986... | [
-776490.1875
] | [
1.0509244203567505,
2.471733570098877,
-0.31375283002853394,
0.2580939531326294,
-0.11658043414354324,
0.9736444354057312,
-1.9524104595184326,
-6.972491264343262,
-1.6542322635650635,
-1.5758920907974243,
-3.7074458599090576,
-1.6387073993682861,
6.485774517059326,
4.1866374015808105,
3... |
[H+:27].[H:26][C-:22]1[C:21]([C:20]([C:19]([N:18]([C:23]1([H:24])[H:25])[S:15](=[O:16])(=[O:17])[C:10]2=[C:11]([N:12]([C:8](=[C:9]2[H:34])[C:6](=[O:7])[O:5][C:1]([H:2])([H:3])[H:4])[H:13])[H:14])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29] | [
-5.90748405456543,
-0.4538399875164032,
-0.2944149971008301,
-6.0817179679870605,
0.335314005613327,
-1.0735780000686646,
-6.237424850463867,
-0.15101300179958344,
0.5714219808578491,
-6.245654106140137,
-1.4500930309295654,
-0.7729089856147766,
-4.5192060470581055,
-0.7260850071907043,
... | [
-776191.9375
] | [
10.547953605651855,
-82.51243591308594,
-198.56639099121094,
-13.338215827941895,
-14.057666778564453,
19.675235748291016,
-37.34181213378906,
24.408733367919922,
111.69561004638672,
-16.063858032226562,
38.49150466918945,
33.06623840332031,
28.936729431152344,
86.13369750976562,
58.9221... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
4.770535945892334,
1.0991740226745605,
0.5646929740905762,
3.742824077606201,
1.144137978553772,
-0.31246501207351685,
3.7029340267181396,
1.8928029537200928,
-1.2637640237808228,
2.6482388973236084,
0.1967500001192093,
-0.006972999777644873,
1.503849983215332,
-0.06732700020074844,
-0.7... | [
-776496.3125
] | [
6.1048712730407715,
-0.2280084788799286,
4.976789951324463,
3.549659252166748,
-2.0822720527648926,
6.980046272277832,
-4.301547050476074,
0.1138056144118309,
-4.802196979522705,
-23.701255798339844,
2.161638021469116,
-23.105133056640625,
18.42129135131836,
7.220260143280029,
5.78557920... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]2[C@:5]([C:25]([C:24]([C:23]([C:22]2([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:34])[C:1]([H:2])([H:3])[H:4])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
1.5982969999313354,
0.47510799765586853,
2.2516870498657227,
1.7176120281219482,
0.004898000042885542,
3.225645065307617,
0.5921170115470886,
0.8763409852981567,
2.1770501136779785,
2.29510498046875,
1.3026649951934814,
2.1641650199890137,
1.866036057472229,
-0.5539119839668274,
1.163421... | [
-776489.75
] | [
-0.03899572417140007,
-3.2539865970611572,
0.6094135642051697,
-0.5404592752456665,
-1.6193050146102905,
1.013424038887024,
-0.5416533946990967,
0.9275907278060913,
3.593571424484253,
1.8039195537567139,
1.378818154335022,
1.7830064296722412,
2.4283101558685303,
0.4558367133140564,
20.61... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-6.457036972045898,
-1.0706599950790405,
-1.7074650526046753,
-5.808351993560791,
-0.6338499784469604,
-0.3997640013694763,
-4.306417942047119,
-0.4183720052242279,
-0.5592749714851379,
-4.126129150390625,
0.3471350073814392,
-1.3166340589523315,
-3.8372859954833984,
-1.3462070226669312,
... | [
-776536.3125
] | [
-0.6791208982467651,
1.3183424472808838,
5.915187358856201,
4.011934757232666,
-1.1773720979690552,
-7.320609092712402,
-6.207956790924072,
1.3940773010253906,
8.912261009216309,
1.0804110765457153,
-0.17664819955825806,
-1.8423188924789429,
1.0109397172927856,
-0.37486767768859863,
-1.6... |
[H:19][c:18]1[c:17]([c:16]([c:15]([c:14]([c:13]1[C:12]([H:29])([H:30])[C:9]([H:10])([H:11])[N:7]([H:8])[C:5](=[O:6])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:28])[H:27])[S:21](=[O:22])(=[O:23])[N:24]([H:25])[H:26])[H:20] | [
3.2412068843841553,
2.717719078063965,
-1.2034980058670044,
3.4825730323791504,
1.8806250095367432,
-1.8676060438156128,
2.8527350425720215,
2.2724270820617676,
0.07638700306415558,
3.8447999954223633,
1.5132980346679688,
0.7277050018310547,
3.9326539039611816,
0.062081001698970795,
0.24... | [
-776493.5
] | [
1.4947795867919922,
1.6750812530517578,
-3.0628902912139893,
-0.4823220372200012,
0.46560195088386536,
-0.13944070041179657,
-2.7211544513702393,
-2.0993800163269043,
5.9481635093688965,
3.0195960998535156,
0.9930800795555115,
2.6007473468780518,
-3.336073875427246,
10.663005828857422,
-... |
[H:15][C:14]1=[C:13]([O:12][C:11](=[C:10]1[S:7](=[O:8])(=[O:9])[N:6]([C@@:5]([H:34])([C+:25]([H:26])[H:27])[C:1]([H:2])([H:3])[H:4])[C:22]([H:32])([H:33])[C:23]([H:30])([H:31])[C-:24]([H:28])[H:29])[H:21])[C:16](=[O:17])[N:18]([H:19])[H:20] | [
3.064095973968506,
0.14711900055408478,
-1.9767299890518188,
4.118006229400635,
-0.14963500201702118,
-2.5076398849487305,
3.0553359985351562,
1.3123250007629395,
-2.164669990539551,
2.2627789974212646,
-0.3540399968624115,
-2.646672010421753,
3.0008881092071533,
-0.49470698833465576,
-0... | [
-776109.375
] | [
22.849407196044922,
74.85919189453125,
-199.41273498535156,
-55.00834274291992,
9.047804832458496,
30.204967498779297,
-12.038097381591797,
-57.90768051147461,
25.515756607055664,
26.49509620666504,
26.18778419494629,
12.826090812683105,
-64.90447998046875,
467.7388610839844,
169.0205383... |
[H+:9].[H+:25].[H:26][C-:18]1[C:19]([C:20]([C:15]([C:16]([C:17]1([H:27])[H:28])([H:29])[H:30])([H:31])[N:13]([H:14])[S:10](=[O:11])(=[O:12])[C:6]2=[C-:7][O:8][C:4](=[C:5]2[H:32])[C:2](=[O:3])[N:1]([H:33])[H:34])([H:21])[H:22])([H:23])[H:24] | [
-5.493545055389404,
-0.5090090036392212,
-0.8903089761734009,
-4.427443981170654,
-0.9999939799308777,
-0.1616079956293106,
-4.557199001312256,
-1.8847579956054688,
0.5061439871788025,
-3.268515110015869,
-0.24110600352287292,
-0.20790299773216248,
-2.1497209072113037,
-0.5667099952697754,... | [
-776202.4375
] | [
-70.93438720703125,
15.243233680725098,
-60.95499801635742,
-80.43882751464844,
149.9280242919922,
-132.71815490722656,
-14.019140243530273,
-213.56651306152344,
153.34820556640625,
-34.18759536743164,
-6.391931056976318,
-70.03964233398438,
-1.280809998512268,
58.860260009765625,
-14.86... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-6.075157165527344,
-1.9292269945144653,
0.8193179965019226,
-5.961887836456299,
-3.011491060256958,
0.8426300287246704,
-5.306849002838135,
-1.475950002670288,
-0.2688480019569397,
-5.4330830574035645,
-0.09771700203418732,
-0.5461940169334412,
-4.619165897369385,
0.7775840163230896,
0.... | [
-776491.0625
] | [
-0.7894188761711121,
-0.5606811046600342,
1.552842140197754,
-1.3559436798095703,
0.4487229883670807,
1.94614577293396,
4.4304609298706055,
-1.7545324563980103,
-2.457940101623535,
2.2839126586914062,
8.05466079711914,
1.9685364961624146,
-6.665331840515137,
-3.860567331314087,
-4.583011... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-6.030425071716309,
-0.9002190232276917,
0.19582000374794006,
-4.969746112823486,
-1.600262999534607,
-0.6453930139541626,
-3.6835789680480957,
-0.7879769802093506,
-0.7854040265083313,
-3.918523073196411,
0.20227199792861938,
-1.1809589862823486,
-3.0228331089019775,
-1.2901010513305664,
... | [
-776536.8125
] | [
2.3025336265563965,
-4.567136287689209,
-2.3953311443328857,
0.2848069369792938,
5.365962505340576,
-1.942102074623108,
-2.3396615982055664,
-6.330677509307861,
4.280941009521484,
0.7296854853630066,
1.083013892173767,
-1.8232543468475342,
0.8528804183006287,
1.5216277837753296,
-0.85954... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
-5.052134990692139,
-2.287851095199585,
0.24046599864959717,
-3.6314849853515625,
-1.9722460508346558,
0.6932529807090759,
-3.481400966644287,
-0.5645779967308044,
1.2729920148849487,
-3.8155529499053955,
0.5721449851989746,
0.30646198987960815,
-3.7009220123291016,
1.5212839841842651,
0... | [
-776533.625
] | [
5.784952163696289,
-0.5698332786560059,
1.348242998123169,
-2.5366740226745605,
2.2170205116271973,
2.09710431098938,
-0.8223870396614075,
-1.1291625499725342,
-3.645927667617798,
2.2502660751342773,
-2.8100435733795166,
1.3935579061508179,
-2.462620735168457,
0.3851321339607239,
-0.3778... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
-4.03325891494751,
-1.9296170473098755,
-1.8060270547866821,
-3.192574977874756,
-1.3998030424118042,
-0.6509529948234558,
-3.740818977355957,
-0.0780709981918335,
-0.11979299783706665,
-4.784180164337158,
-0.21282100677490234,
0.17320699989795685,
-3.707824945449829,
0.6775969862937927,
... | [
-776534.625
] | [
4.693457126617432,
-0.36954689025878906,
3.709265947341919,
-6.124694347381592,
3.2777161598205566,
-2.51645565032959,
5.001474380493164,
-4.378621578216553,
4.1395649909973145,
-1.8273383378982544,
0.7091280817985535,
-1.2086279392242432,
-1.9601408243179321,
0.8736928105354309,
-0.9460... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
7.261931896209717,
-0.9206529855728149,
-1.3090449571609497,
7.0815110206604,
-0.608368992805481,
-2.34574294090271,
6.558953762054443,
-0.11086799949407578,
-0.4024899899959564,
5.165531158447266,
-0.1610019952058792,
-0.5849890112876892,
4.506225109100342,
0.6715390086174011,
0.5196160... | [
-776490.75
] | [
0.4494653046131134,
-0.9320316314697266,
-1.2771422863006592,
0.5955276489257812,
-0.36913660168647766,
0.6164514422416687,
-3.4851386547088623,
3.393979787826538,
5.122420787811279,
-3.884143829345703,
1.6965043544769287,
0.7707516551017761,
9.42896842956543,
-5.100605010986328,
-0.4877... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
5.508472919464111,
0.11320900171995163,
-0.9290289878845215,
4.074940204620361,
-0.2433529943227768,
-1.304561972618103,
3.1023941040039062,
0.9276459813117981,
-1.1530569791793823,
2.981689929962158,
1.4873499870300293,
0.26472699642181396,
2.290393114089966,
2.3326408863067627,
0.24704... | [
-776532.3125
] | [
-4.758396148681641,
-3.1087141036987305,
-1.9301040172576904,
0.6028643250465393,
4.02757453918457,
-0.5231095552444458,
1.9185967445373535,
-1.9598361253738403,
2.7487010955810547,
-0.610242486000061,
-2.7473340034484863,
-2.7368323802948,
1.816056489944458,
1.4636268615722656,
0.740023... |
[H:18][C:14]1=[C:15]([O:16][C:12](=[C:13]1[H:19])[C:11]([H:20])([H:21])[N:9]([H:10])[C:7](=[O:8])[N:6]([H:22])[C@@:5]2([C:30]([C:29]([S:26](=[O:27])(=[O:28])[C:23]2([H:24])[H:25])([H:33])[H:34])([H:31])[H:32])[C:1]([H:2])([H:3])[H:4])[H:17] | [
1.7196300029754639,
2.3127059936523438,
-0.2928380072116852,
1.7168339490890503,
2.885807991027832,
-1.2168790102005005,
2.740978956222534,
2.0748438835144043,
-0.010242000222206116,
1.2723710536956787,
2.915925979614258,
0.4925850033760071,
0.9053170084953308,
1.0292140245437622,
-0.452... | [
-776494.25
] | [
-2.511286735534668,
-0.8657347559928894,
-0.3918853998184204,
0.4623836278915405,
0.7088921070098877,
-3.017479419708252,
4.059185028076172,
1.756906509399414,
0.1488027572631836,
1.5888816118240356,
-0.03934672847390175,
0.715823233127594,
-3.0671546459198,
8.624545097351074,
-1.7074245... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
4.4898481369018555,
1.492488980293274,
1.3309589624404907,
4.4022908210754395,
0.9313549995422363,
0.09956499934196472,
5.262638092041016,
1.0523600578308105,
-0.7408429980278015,
3.1445810794830322,
0.1751209944486618,
-0.12837299704551697,
1.9788670539855957,
0.07554099708795547,
0.592... | [
-776491.4375
] | [
0.668656051158905,
3.449310302734375,
5.929368495941162,
-2.0464069843292236,
-1.1351176500320435,
0.14276336133480072,
1.933349609375,
-2.22515869140625,
-5.679366588592529,
-17.032005310058594,
3.6990833282470703,
17.35501480102539,
17.417238235473633,
3.8785550594329834,
-7.0296397209... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
-7.0453009605407715,
-0.5582370162010193,
-0.7014740109443665,
-8.059246063232422,
-0.9530119895935059,
-0.6767420172691345,
-6.247097015380859,
-1.4849799871444702,
-0.0028460000175982714,
-4.865688800811768,
-1.2531310319900513,
-0.09478799998760223,
-4.391390800476074,
-0.02755999937653... | [
-776489.75
] | [
-0.47680798172950745,
0.5506134629249573,
-0.10022915154695511,
-0.25626540184020996,
2.1888821125030518,
-1.2015711069107056,
-0.36943304538726807,
-2.0775489807128906,
3.3406617641448975,
4.3135175704956055,
2.9654088020324707,
2.6913490295410156,
-9.4679594039917,
-2.909860134124756,
... |
[H:32][C:5]1=[C:4]([O:8][C:7](=[C:6]1[S:10](=[O:11])(=[O:12])[N:13]([H:14])[C:15]2([C:20]([C:19]([C:18]([C:17]([C:16]2([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[H:31])[H:9])[C:2](=[O:3])[N:1]([H:33])[H:34] | [
4.739867210388184,
1.3346869945526123,
0.49346300959587097,
3.739453077316284,
1.3505380153656006,
-0.37653499841690063,
3.5554609298706055,
2.274260997772217,
-1.267393946647644,
2.6640939712524414,
0.25849801301956177,
-0.09740900248289108,
1.4615639448165894,
-0.20138099789619446,
-0.... | [
-776184.1875
] | [
-121.1656265258789,
-26.034774780273438,
-33.49668884277344,
-78.322265625,
54.35199737548828,
-63.90865707397461,
20.701377868652344,
-94.7369384765625,
78.50919342041016,
-102.71711730957031,
1.5558754205703735,
-137.09445190429688,
20.905500411987305,
50.84720230102539,
55.23677825927... |
[H:11][c:8]1[c:9]([c:4]([c:5]([c:6]([c:7]1/[C:12](=[N:13]\[N:14]([H:22])[S:15](=[O:16])(=[O:17])[C:18]([H:19])([H:20])[H:21])/[C:23]([H:24])([H:25])[H:26])[O:27][C:28]([H:29])([H:30])[H:31])[H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:10] | [
-4.790820121765137,
-0.8759790062904358,
-0.8704130053520203,
-5.167901992797852,
0.1342030018568039,
-1.0611670017242432,
-3.8326799869537354,
-0.884880006313324,
0.15932999551296234,
-2.683722972869873,
-0.17701900005340576,
-0.013776999898254871,
-1.782668948173523,
-0.23823599517345428... | [
-776442.0625
] | [
-4.279300689697266,
0.3716493546962738,
-4.757843494415283,
0.701574444770813,
-1.0706470012664795,
0.07189277559518814,
8.806113243103027,
1.8090744018554688,
4.828917980194092,
3.373352527618408,
0.982477605342865,
3.1115031242370605,
-1.1471182107925415,
-1.2089706659317017,
2.9541339... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-5.002791881561279,
-2.1641650199890137,
0.17420700192451477,
-4.958890914916992,
-0.6494320034980774,
0.2353540062904358,
-5.177091121673584,
-0.2011689990758896,
-0.7399839758872986,
-5.679050922393799,
-0.2562429904937744,
0.9612389802932739,
-3.6442410945892334,
-0.2533479928970337,
... | [
-776492.0625
] | [
4.535501003265381,
9.578238487243652,
2.145787000656128,
-10.721916198730469,
-0.3863072991371155,
-4.475257873535156,
0.1577865332365036,
-0.7797342538833618,
3.8208861351013184,
2.0573556423187256,
-0.36101847887039185,
-3.126612901687622,
2.443110227584839,
-10.279136657714844,
4.1609... |
[H:15][c:14]1[c:13]([c:12]([c:11]([c:10]([c:9]1[C:7](=[O:8])[N:6]([H:28])[C:5]([H:29])([H:30])[C:4]([H:31])([H:32])[O:3][C:1]([H:2])([H:33])[H:34])[H:27])[H:26])[N:17]([H:25])[S:18](=[O:19])(=[O:20])[C:21]([H:22])([H:23])[H:24])[H:16] | [
5.975719928741455,
2.232738971710205,
0.8892710208892822,
7.0309672355651855,
1.9726879596710205,
1.0374890565872192,
5.345828056335449,
1.3265299797058105,
0.022146999835968018,
5.363899230957031,
-0.0017989999614655972,
0.5009829998016357,
4.648464202880859,
-0.8849279880523682,
-0.520... | [
-776493.0625
] | [
0.5672612190246582,
1.765868902206421,
2.065708637237549,
-0.5454314351081848,
0.6254696249961853,
-0.07021720707416534,
-3.426734685897827,
-4.916505336761475,
-5.281643390655518,
-1.2656327486038208,
-5.952927112579346,
-2.3873138427734375,
6.81813907623291,
2.5964322090148926,
6.43740... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:28])([H:29])[C:4]([H:5])([H:6])[C:7]([H:26])([H:27])[C:8]1=[C:9]([N:10]=[C:11]([N:12]([C:13]1=[O:14])[H:15])[S:16][C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:24][H:25] | [
4.6912970542907715,
0.9380109906196594,
2.464534044265747,
4.367025852203369,
1.321550965309143,
1.0259870290756226,
3.450179100036621,
0.2991189956665039,
0.3593609929084778,
3.112873077392578,
0.6850500106811523,
-1.0781970024108887,
4.038099765777588,
0.8355100154876709,
-1.6382230520... | [
-776529.75
] | [
0.6161929368972778,
3.9523985385894775,
-4.617422103881836,
-3.4399447441101074,
-6.359405040740967,
3.680314064025879,
4.308426856994629,
8.903435707092285,
-5.026905059814453,
-0.930626392364502,
-7.519270896911621,
2.6383841037750244,
0.954390287399292,
1.9801230430603027,
-0.57124555... |
[H:32][C:1]([H:33])([H:34])[C:2]([H:30])([H:31])[C:3]([H:4])([H:5])[C:6]([H:28])([H:29])[C:7]1=[C:8]([N:9]=[C:10]([N:11]([C:12]1=[O:13])[H:14])[S:15][C:16]([H:24])([H:25])[C:17]([H:22])([H:23])[C:18](=[O:19])[O:20][H:21])[O:26][H:27] | [
3.7474470138549805,
0.3214850127696991,
-1.962628960609436,
4.604671955108643,
0.8740050196647644,
-0.8288639783859253,
4.540360927581787,
0.04210299998521805,
0.4546079933643341,
5.450890064239502,
0.2164199948310852,
1.0320249795913696,
4.501452922821045,
-1.019307017326355,
0.20719300... | [
-776535.6875
] | [
1.982964277267456,
3.923278331756592,
0.8500320911407471,
-0.14548364281654358,
-5.047447204589844,
0.23159322142601013,
0.07524745911359787,
6.144545078277588,
1.165012240409851,
0.6352277398109436,
-1.8250046968460083,
0.35767802596092224,
2.131953239440918,
-1.1768218278884888,
0.7339... |
[H:22][C:21]1=[C:20]([O:19][N:18]=[C:17]1[N:16]([H:27])[C:14](=[O:15])[C:13]([H:28])([H:29])[S:12][C:9]([H:10])([H:11])[C:8]([H:30])([H:31])[C:6](=[O:7])[O:5][C:2]([H:3])([H:4])[C:1]([H:32])([H:33])[H:34])[C:23]([H:24])([H:25])[H:26] | [
-1.4561450481414795,
-3.7590880393981934,
1.0699390172958374,
-1.5656919479370117,
-2.272834062576294,
0.7683749794960022,
-2.277092933654785,
-2.1016509532928467,
-0.04558800160884857,
-1.8647860288619995,
-1.7032790184020996,
1.650568962097168,
-0.29626700282096863,
-1.7284389734268188,
... | [
-776489.4375
] | [
3.6522505283355713,
8.380820274353027,
-4.16665506362915,
-11.443375587463379,
-5.950051307678223,
1.281847596168518,
1.841640591621399,
1.263966679573059,
4.092050075531006,
0.8507934212684631,
-1.2318060398101807,
-4.140262126922607,
4.222853183746338,
0.4607851505279541,
5.66734838485... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.