smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.224703788757324,
-2.9592039585113525,
0.9016879796981812,
-8.495686531066895,
-1.7622599601745605,
0.8284050226211548,
-9.144257545471191,
-0.7692810297012329,
0.06393200159072876,
-8.24848747253418,
0.46347299218177795,
-0.0544620007276535,
-7.115234851837158,
0.22695599496364594,
-1... | [
-869674.8125
] | [
-1.8624789714813232,
-1.8060754537582397,
-0.07450395077466965,
4.000982761383057,
4.9014892578125,
-0.8931971788406372,
-3.585749626159668,
3.6914312839508057,
0.06043774262070656,
-1.915338158607483,
-7.635785102844238,
-3.1177475452423096,
-7.65585994720459,
2.1869659423828125,
5.4983... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.133543014526367,
1.9163249731063843,
1.845481038093567,
6.968809127807617,
2.120434045791626,
0.7304139733314514,
8.160884857177734,
1.3654630184173584,
0.7551940083503723,
8.1007080078125,
0.08612299710512161,
-0.10054399818181992,
6.931984901428223,
-0.8033760190010071,
0.28859800100... | [
-869673.9375
] | [
-1.270851492881775,
0.040193405002355576,
3.844691514968872,
-0.17748776078224182,
0.9184836149215698,
-7.743770599365234,
5.533671855926514,
-3.453101396560669,
-2.3387770652770996,
-2.9132611751556396,
6.369965076446533,
5.8345441818237305,
8.193370819091797,
1.4141544103622437,
-5.052... |
[H:33][C:7]1=[C:8](/[C:9](=[O+:10]/[C:11]2([C:23]([C:21]([N:14]([C:13]([C:12]2([H:29])[H:30])([H:27])[H:28])[C:15](=[O:16])[C:17]([H:18])([H:19])[H:20])([H:22])[H:26])([H:24])[H:25])[H:31])/[C:4](=[O+:3]/[C:1]([H:2])([H:68])[H:69])/[C:5](=[C:6]1[C:34](=[O:35])/[N+:36](=[C:38](\[H:66])/[C:39]([H:40])([H:41])[C-:42]([C:4... | [
-1.1892199516296387,
-0.2960210144519806,
-2.741441011428833,
-0.37033000588417053,
0.3620400130748749,
-3.3189399242401123,
-1.8097469806671143,
0.456961989402771,
-1.8499430418014526,
-1.2415239810943604,
0.8266950249671936,
-0.7552869915962219,
0.1096239984035492,
0.6231610178947449,
... | [
-869007.6875
] | [
76.22628021240234,
13.652047157287598,
-58.70765686035156,
-26.895545959472656,
-40.508827209472656,
27.72931480407715,
-111.99996185302734,
12.942736625671387,
-15.218741416931152,
-3.587297201156616,
11.52148151397705,
8.158515930175781,
-133.7579345703125,
190.08277893066406,
351.0833... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.461310386657715,
2.440567970275879,
2.190110921859741,
8.997925758361816,
1.6931240558624268,
1.1285719871520996,
8.354636192321777,
0.4635390043258667,
0.8913949728012085,
7.003771781921387,
0.6103349924087524,
0.17881500720977783,
6.445312976837158,
-0.7601670026779175,
-0.1692450046... | [
-869673.5625
] | [
-0.5401284098625183,
0.552560567855835,
0.013521917164325714,
1.0392926931381226,
2.1458284854888916,
-3.0918660163879395,
-2.6198084354400635,
-6.023529529571533,
-2.956373929977417,
10.197368621826172,
-3.1336982250213623,
5.913906574249268,
0.1727776825428009,
9.864792823791504,
-2.09... |
[H+:37].[H:58]/[C-:36]=[N+:31](/[C:29](=[O:30])[c:24]1[c:25]([c:26]([c:21]([c:22]([c:23]1[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])[C:15]([H:16])([H:17])[C-:14]([H:18])[H:19])[H:27])[H:28... | [
-9.646767616271973,
-2.0354630947113037,
1.38844895362854,
-8.181736946105957,
-2.2580699920654297,
1.0202369689941406,
-7.394223213195801,
-0.9894819855690002,
0.9628949761390686,
-7.76304817199707,
-0.23059199750423431,
-0.2699599862098694,
-6.750370025634766,
0.7226999998092651,
-0.49... | [
-868949.0625
] | [
1.4349442720413208,
-31.249521255493164,
17.12162971496582,
-69.80927276611328,
9.886260032653809,
12.141973495483398,
-81.3111801147461,
-70.17777252197266,
33.374691009521484,
-65.37818908691406,
12.256418228149414,
38.56483459472656,
-363.3179931640625,
250.42108154296875,
199.7335662... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.1838740110397339,
2.809417963027954,
0.23785099387168884,
2.364501953125,
2.1558609008789062,
0.6293730139732361,
3.451831102371216,
3.049546957015991,
0.7567470073699951,
4.706847190856934,
2.2530789375305176,
1.1063129901885986,
5.150979042053223,
1.4866180419921875,
-0.1328510046005... | [
-869672.3125
] | [
-1.7257810831069946,
2.3757143020629883,
-1.103883147239685,
5.575829029083252,
-6.521987438201904,
1.493598461151123,
4.704105854034424,
4.920019149780273,
2.043489933013916,
-10.399919509887695,
3.3129312992095947,
-7.79435920715332,
4.652033805847168,
1.6497225761413574,
7.78387403488... |
[H+:25].[H+:60].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])/[C:38](=[C:59](/[H:61])\[C:54]([C:55]([H:56])([H:57])[H:58])([C:62]([H:63])([H:64])[H:65])[C:51]([H:52])([H:53])[C:42](=[C:39]([H:40])[H:41])[C:47]([H:48])([H:49])[H:50])/[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:69])[O:10][C@@:11]2... | [
0.1745319962501526,
2.9746201038360596,
-0.9882910251617432,
-0.2049040049314499,
3.8589749336242676,
-1.4686349630355835,
-0.7537819743156433,
2.280025005340576,
-0.5681220293045044,
-0.541221022605896,
0.9585769772529602,
-0.002085000043734908,
0.7059789896011353,
0.2959449887275696,
-... | [
-869118.875
] | [
43.275203704833984,
95.88931274414062,
-128.56704711914062,
-9.868571281433105,
21.400623321533203,
4.06204080581665,
-202.41787719726562,
-200.07147216796875,
92.4622573852539,
-20.33016014099121,
28.505695343017578,
-38.07455825805664,
-66.0281753540039,
12.529729843139648,
60.81497573... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.220991134643555,
2.955272912979126,
-1.2111740112304688,
-7.273591041564941,
1.7433580160140991,
-0.5920050144195557,
-8.155488014221191,
0.9456480145454407,
-1.2440290451049805,
-8.32763671875,
-0.4812160134315491,
-0.4486849904060364,
-7.091704845428467,
-1.4504879713058472,
-0.7673... | [
-869077.6875
] | [
-78.00387573242188,
5.500334739685059,
-57.7684211730957,
-26.939849853515625,
-19.90239906311035,
22.475399017333984,
-100.90612030029297,
-103.38783264160156,
60.45779800415039,
-19.5924072265625,
34.40458297729492,
25.54719352722168,
-57.26862335205078,
558.6025390625,
603.75048828125... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.7199068069458,
-1.9169319868087769,
-0.724727988243103,
-9.642290115356445,
-2.0675480365753174,
0.6719859838485718,
-8.986776351928711,
-1.0133140087127686,
1.3345129489898682,
-7.467135906219482,
-1.0033210515975952,
1.1005339622497559,
-7.082726001739502,
-0.1289689987897873,
-0.08... | [
-869671.0625
] | [
-1.3150755167007446,
0.8804163932800293,
-2.2328808307647705,
-0.7519208192825317,
-4.003213405609131,
2.3361268043518066,
3.274662494659424,
3.934079885482788,
3.7946724891662598,
-12.945893287658691,
3.018993616104126,
-2.976940870285034,
2.811469078063965,
-7.479203224182129,
4.274064... |
[H+:16].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C-:8]([H:9])[H:62])[C:14]([H:18])([H:19])/[C:15](=[N:7]\[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])(... | [
-10.6774263381958,
-2.3717219829559326,
-0.5339400172233582,
-9.510331153869629,
-1.528203010559082,
-0.9495239853858948,
-8.574424743652344,
-1.2867889404296875,
0.07810699939727783,
-7.576623916625977,
-0.4613119959831238,
-0.3815920054912567,
-6.576920032501221,
-0.4162130057811737,
0... | [
-869025.5625
] | [
-12.098644256591797,
18.822372436523438,
-8.483675956726074,
-56.28225326538086,
-29.345291137695312,
-10.34835147857666,
-147.2941436767578,
-174.18174743652344,
107.2364273071289,
-66.48719787597656,
154.72291564941406,
105.97636413574219,
8.29324722290039,
-17.820390701293945,
262.332... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-3.8303980827331543,
-3.798567056655884,
1.0789779424667358,
-3.949193000793457,
-4.596358776092529,
1.8127779960632324,
-2.6320080757141113,
-3.138974905014038,
1.4323749542236328,
-1.9535410404205322,
-2.4188199043273926,
0.5001770257949829,
-0.5843709707260132,
-2.2934060096740723,
0.... | [
-869691.25
] | [
-7.471556186676025,
-6.486344814300537,
-0.5516534447669983,
-0.13664689660072327,
0.9531451463699341,
-1.5212020874023438,
3.9795429706573486,
8.73740005493164,
1.02439284324646,
2.4445605278015137,
1.1018506288528442,
-3.975034475326538,
-1.5175200700759888,
0.8841055035591125,
-1.2475... |
[H+:37].[H+:53].[H:52][C:51]1=[C-:46][C:47](=[C:48]([C:49](=[C-:50]1)[H:54])[H:55])[H:56].[H:68][C:15]\1=[C:14]([C:34](/[C:18](=[O+:19]/[C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27])[O:25][H:26])/[O:17]/[C:16]1=[C:38](\[N:40]2[C:60]([C:59]([N+:44](=[C:45]([H:57])[H:58])[C:43]([... | [
-5.805260181427002,
-2.5813560485839844,
1.0601210594177246,
-6.514768123626709,
-2.0242691040039062,
0.5221239924430847,
-6.0373687744140625,
-3.5138330459594727,
1.0935089588165283,
-5.581353187561035,
-2.191545009613037,
1.9250179529190063,
-4.595574855804443,
-2.7462170124053955,
-0.... | [
-868993.0625
] | [
53.945648193359375,
39.98125076293945,
-157.02239990234375,
-33.36970138549805,
17.08321762084961,
-7.372700214385986,
-54.2662239074707,
-136.15533447265625,
21.965778350830078,
35.208221435546875,
47.95437240600586,
103.25822448730469,
24.744884490966797,
185.03150939941406,
238.840866... |
[H+:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:52])[H:54])[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10]([H:... | [
-7.36357307434082,
-1.9824140071868896,
1.132248044013977,
-7.113577842712402,
-0.6168559789657593,
0.8100240230560303,
-8.003973007202148,
-0.0180479995906353,
-0.17995500564575195,
-8.0237455368042,
1.3925260305404663,
-0.20808400213718414,
-6.739293098449707,
1.7744779586791992,
0.237... | [
-869110.3125
] | [
-84.51210021972656,
33.44234848022461,
42.895912170410156,
-16.37885093688965,
23.838253021240234,
13.438469886779785,
-100.25296020507812,
-195.07467651367188,
30.173145294189453,
-40.45988845825195,
20.729745864868164,
19.119821548461914,
-379.2484130859375,
203.23731994628906,
375.617... |
[H+:16].[H+:53].[H:59][C-:23]\1[C:22](=[C:21]([C:26](=[C:25](/[C:24]1=[C:29](/[N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])\[O-:30])[H:28])[H:27])[O:20][C-:13]([H:61])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:15](=[C:14]([H:18])[H:19])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])... | [
-10.387333869934082,
-1.909965991973877,
-0.5999360084533691,
-9.372326850891113,
-0.9937019944190979,
-1.227357029914856,
-8.593612670898438,
-0.21050700545310974,
-0.2946870028972626,
-7.626613140106201,
-1.2154920101165771,
0.3737010061740875,
-6.666309833526611,
-0.4989849925041199,
... | [
-869078.375
] | [
-29.606847763061523,
25.320619583129883,
-96.97822570800781,
-51.74229049682617,
-17.855440139770508,
10.729866981506348,
-218.4258270263672,
-321.0948486328125,
237.26707458496094,
-101.6470718383789,
-78.61608123779297,
-13.505009651184082,
-142.4215087890625,
-36.088523864746094,
365.... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-2.109255075454712,
-2.4734981060028076,
-1.9427440166473389,
-3.0362679958343506,
-2.9694058895111084,
-2.227994918823242,
-2.5053200721740723,
-1.2722890377044678,
-1.3236349821090698,
-1.5345170497894287,
-0.4488070011138916,
-0.8067089915275574,
-0.18186800181865692,
-0.719807028770446... | [
-869694.5625
] | [
1.2594071626663208,
-4.464239120483398,
-2.6121788024902344,
2.1944282054901123,
-0.30950403213500977,
-0.2053687870502472,
2.001521348953247,
10.185990333557129,
5.542656898498535,
-3.3193633556365967,
-1.7003428936004639,
-0.28771457076072693,
2.1286282539367676,
0.25469183921813965,
0... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.733529090881348,
-3.417917013168335,
0.32368001341819763,
-7.379545211791992,
-3.036004066467285,
0.2890140116214752,
-7.151362895965576,
-1.6642260551452637,
0.4995039999485016,
-7.568083763122559,
-0.781391978263855,
-0.6900849938392639,
-7.101476192474365,
0.647786021232605,
-0.478... | [
-869670.5625
] | [
-1.0121480226516724,
0.012352697551250458,
-0.5865983963012695,
3.4601688385009766,
-1.0274771451950073,
-1.1852304935455322,
1.637877345085144,
2.562603235244751,
-2.444732427597046,
-1.6921298503875732,
-3.4318740367889404,
5.686960697174072,
-6.764873027801514,
-7.413966655731201,
-5.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.3991650342941284,
2.18556809425354,
-1.216493010520935,
2.2496469020843506,
0.9863730072975159,
-1.4495749473571777,
3.2913479804992676,
1.1636979579925537,
-2.425194025039673,
4.373147964477539,
1.940284013748169,
-2.0085060596466064,
4.443416118621826,
1.9444520473480225,
-0.61931198... | [
-869007.375
] | [
-23.14927864074707,
-0.46009501814842224,
17.25167465209961,
-29.046987533569336,
47.08408737182617,
27.645212173461914,
-109.64614868164062,
-175.11610412597656,
1.5767625570297241,
-203.6631317138672,
195.31541442871094,
45.565364837646484,
-47.167606353759766,
163.7368621826172,
320.0... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-5.735556125640869,
-0.7857049703598022,
0.8542870283126831,
-6.682125091552734,
-1.2999720573425293,
1.005378007888794,
-5.019658088684082,
-1.1684939861297607,
1.576706051826477,
-5.89172887802124,
0.27107200026512146,
1.053536057472229,
-5.2474541664123535,
-1.0058770179748535,
-0.578... | [
-869658.1875
] | [
2.3298394680023193,
-0.21064095199108124,
-4.996603965759277,
-2.6472008228302,
-1.0440679788589478,
0.9115595817565918,
1.1847158670425415,
-1.095333456993103,
3.4288952350616455,
-0.6593745946884155,
2.867802619934082,
1.9997413158416748,
-0.7960131764411926,
-1.557503581047058,
-2.558... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:11])([H:12])[C+:8]([H:9])[H:62])[C:14]([H:18])([H:19])[C:15]([H:16])([H:17])[N-:7][C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:... | [
-10.430890083312988,
-1.0254679918289185,
-1.0214309692382812,
-9.30958366394043,
-1.9905070066452026,
-0.9582059979438782,
-8.381794929504395,
-1.6082619428634644,
0.043954998254776,
-7.4742112159729,
-0.63960200548172,
-0.32937198877334595,
-6.467422962188721,
-0.635155975818634,
0.646... | [
-869041.8125
] | [
-23.646059036254883,
-10.596471786499023,
-27.402162551879883,
-50.681190490722656,
53.25376892089844,
-6.510231018066406,
-129.3582305908203,
-183.9547119140625,
100.36206817626953,
-81.32471466064453,
133.048583984375,
144.28868103027344,
25.4919490814209,
-11.926873207092285,
253.4606... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-4.513726234436035,
-1.132493019104004,
-2.093179941177368,
-3.792555093765259,
-1.9417200088500977,
-2.1731209754943848,
-4.071875095367432,
-0.23567800223827362,
-2.520327091217041,
-5.387263774871826,
-1.3883010149002075,
-2.688528060913086,
-4.926004886627197,
-0.9076529741287231,
-0... | [
-869658.125
] | [
-0.5928678512573242,
1.0613726377487183,
5.210623264312744,
1.7548538446426392,
-2.572983741760254,
-2.1006689071655273,
1.7352060079574585,
2.0988285541534424,
-2.2360992431640625,
-2.1904284954071045,
-0.48125597834587097,
-2.110201835632324,
-2.4639642238616943,
0.3866405189037323,
0.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-1.9497859477996826,
-2.602565050125122,
-1.1019649505615234,
-3.10636305809021,
-2.2701499462127686,
-0.6628419756889343,
-3.1575369834899902,
-2.2944209575653076,
0.7182999849319458,
-4.6987738609313965,
-2.2352778911590576,
1.211145043373108,
-5.129159927368164,
-0.9222519993782043,
1... | [
-868852.0625
] | [
-58.371944427490234,
-80.10906982421875,
-182.13381958007812,
-151.84486389160156,
51.876983642578125,
61.48154830932617,
-159.27252197265625,
-217.65255737304688,
-42.831382751464844,
16.965734481811523,
-59.65927505493164,
-73.88858032226562,
28.864105224609375,
118.32119750976562,
290... |
[H+:58].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:37])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])/[O+:20]=[C:13](/[H:61])\[C:10]([H:11... | [
1.5954680442810059,
2.1042520999908447,
-1.7372909784317017,
3.0405290126800537,
1.92843496799469,
-1.4422709941864014,
3.6368958950042725,
3.2290029525756836,
-1.0178580284118652,
4.992175102233887,
2.853609085083008,
-0.6367539763450623,
5.016948223114014,
1.810595989227295,
0.46462601... | [
-869045.6875
] | [
66.47423553466797,
82.58724212646484,
22.972518920898438,
-51.74676513671875,
30.501384735107422,
-12.524582862854004,
-79.18928527832031,
-160.01914978027344,
176.00755310058594,
-76.38471221923828,
106.96147918701172,
207.23854064941406,
-56.158809661865234,
147.3777313232422,
254.6447... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.939474105834961,
-1.8096259832382202,
-2.2130279541015625,
-8.202790260314941,
-0.8789979815483093,
-1.466418981552124,
-8.447444915771484,
-0.9654200077056885,
-0.0794610008597374,
-7.411856174468994,
-0.10146299749612808,
0.6346979737281799,
-6.1432108879089355,
-0.9004740118980408,
... | [
-869674.9375
] | [
-1.7016069889068604,
-1.9221720695495605,
-0.4671577513217926,
6.203822135925293,
4.254560947418213,
2.431265115737915,
-1.9321376085281372,
0.38974735140800476,
5.257233142852783,
-5.414377212524414,
-12.287762641906738,
-7.260942459106445,
-5.1297197341918945,
7.458100318908691,
3.1326... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.844573974609375,
-0.2590300142765045,
1.3032729625701904,
-10.021256446838379,
-1.0096039772033691,
0.12618599832057953,
-8.915887832641602,
-1.805642008781433,
-0.22608999907970428,
-7.723682880401611,
-0.9896100163459778,
-0.7523210048675537,
-6.743652820587158,
-0.6328480243682861,
... | [
-869671.9375
] | [
-0.2305070012807846,
0.291242390871048,
2.7186062335968018,
-3.3205525875091553,
0.7668846845626831,
-3.21193265914917,
4.60453462600708,
-3.4497668743133545,
-2.688474416732788,
-7.627681255340576,
-5.920436859130859,
9.757157325744629,
-3.1047379970550537,
3.5930957794189453,
-8.001065... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.90376091003418,
-2.5071959495544434,
0.5264660120010376,
-8.570589065551758,
-1.4564119577407837,
-0.3550420105457306,
-7.640282154083252,
-1.797927975654602,
-1.3483890295028687,
-6.237033843994141,
-2.153623104095459,
-0.8165540099143982,
-5.841166973114014,
-1.264435052871704,
0.35... | [
-869667.6875
] | [
-0.039684686809778214,
-1.741876244544983,
2.0447301864624023,
1.549881100654602,
3.5797126293182373,
0.8969491124153137,
2.4354937076568604,
0.19425052404403687,
-5.030353546142578,
-8.05976676940918,
-0.137664332985878,
4.929357051849365,
-0.9108801484107971,
-7.815258026123047,
-7.667... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.9618779420852661,
2.734661102294922,
-0.6624910235404968,
3.4303090572357178,
2.398869037628174,
-0.6802679896354675,
4.186089038848877,
3.4504189491271973,
0.019286999478936195,
5.555148124694824,
2.917642116546631,
0.03961800038814545,
5.685042858123779,
1.500980019569397,
0.73397499... | [
-869065.5
] | [
-16.607141494750977,
-15.299259185791016,
-27.507568359375,
-64.35819244384766,
26.95543098449707,
9.631718635559082,
-47.5013313293457,
-249.44053649902344,
166.26840209960938,
-30.474246978759766,
1.8206431865692139,
213.58351135253906,
-35.57937240600586,
282.7238464355469,
293.770599... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-6.099942207336426,
-0.2960430085659027,
0.9238269925117493,
-6.704474925994873,
-0.9664660096168518,
0.3154259920120239,
-5.5802202224731445,
-0.8852729797363281,
1.6737929582595825,
-6.76894998550415,
0.3873229920864105,
1.4422190189361572,
-5.115574836730957,
0.4959050118923187,
0.052... | [
-869657.6875
] | [
4.037581920623779,
2.3430733680725098,
-3.19663667678833,
-2.0468361377716064,
-2.2371723651885986,
-1.4016238451004028,
0.7446944117546082,
-2.4231090545654297,
3.120926856994629,
-1.709816336631775,
1.3826993703842163,
1.8284317255020142,
-2.686638832092285,
0.797239363193512,
0.768310... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.201091766357422,
-1.8636970520019531,
0.06535200029611588,
-7.372868061065674,
-1.0262830257415771,
0.8322259783744812,
-7.986954212188721,
0.16805100440979004,
1.2592569589614868,
-7.914650917053223,
1.314620018005371,
0.23327499628067017,
-6.5447821617126465,
1.9743239879608154,
0.2... | [
-869673.125
] | [
-0.8987314105033875,
-0.49190109968185425,
-0.09622937440872192,
4.977921485900879,
0.38997384905815125,
0.3844076097011566,
-4.19696569442749,
5.1093339920043945,
1.156822919845581,
3.6165122985839844,
-5.054798126220703,
5.692967891693115,
-10.467938423156738,
0.6238592863082886,
-4.58... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.361449241638184,
-0.9190149903297424,
0.5869420170783997,
-9.390325546264648,
0.4872789978981018,
0.6890299916267395,
-8.132807731628418,
1.1034140586853027,
0.6202179789543152,
-7.494618892669678,
1.0638370513916016,
-0.7841519713401794,
-6.646800994873047,
-0.17009900510311127,
-1.0... | [
-869667.6875
] | [
-0.6317295432090759,
-2.21980357170105,
-1.4770539999008179,
-2.9233999252319336,
2.7104976177215576,
-0.04418962076306343,
2.181894063949585,
4.805256366729736,
-0.9596434831619263,
-4.089710712432861,
-4.3183794021606445,
3.251061201095581,
-4.6836090087890625,
7.970453262329102,
-2.54... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.814835548400879,
-3.0410521030426025,
0.7847949862480164,
9.33456039428711,
-2.627701997756958,
-0.4689989984035492,
8.955038070678711,
-1.2738460302352905,
-0.5357040166854858,
7.606756210327148,
-0.9849249720573425,
0.1373720020055771,
7.201953887939453,
0.4598970115184784,
-0.105746... | [
-869673.125
] | [
-0.39012327790260315,
-0.3366771340370178,
0.6275068521499634,
-2.229112386703491,
-2.6457173824310303,
-1.7719913721084595,
-3.228713274002075,
6.195533275604248,
-2.0211050510406494,
10.843001365661621,
-0.43749088048934937,
-5.865786075592041,
-0.6940266489982605,
-7.703227519989014,
... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-3.170135021209717,
-2.990899085998535,
-0.27260199189186096,
-4.211266994476318,
-2.0545411109924316,
-0.38732001185417175,
-5.345952987670898,
-2.4065380096435547,
0.37520599365234375,
-6.419493198394775,
-1.3282400369644165,
0.22949400544166565,
-5.938416957855225,
-0.051493000239133835... | [
-869673.25
] | [
1.8108222484588623,
-2.5834414958953857,
0.29429349303245544,
-4.848329067230225,
6.118050575256348,
-1.4062153100967407,
-5.661710739135742,
-3.2719671726226807,
2.1183292865753174,
9.565502166748047,
-2.8672726154327393,
2.6591989994049072,
-8.262699127197266,
-4.991701602935791,
-5.00... |
[H+:37].[H+:53].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]/1\[C-:23]([C:22](=[C:21]([C:26](=[C:25]1[H:28])[H:27])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12])[H:61])[H:60])[H:... | [
-9.09803581237793,
-3.7711970806121826,
-0.21963199973106384,
-8.564396858215332,
-3.127634048461914,
0.8589329719543457,
-8.340166091918945,
-1.64472496509552,
0.6879029870033264,
-7.137211799621582,
-1.4314910173416138,
-0.042479000985622406,
-6.941473960876465,
-0.07336600124835968,
-... | [
-869033.5
] | [
-50.914512634277344,
-38.612144470214844,
-15.89977741241455,
23.521860122680664,
15.965704917907715,
26.159637451171875,
-136.84286499023438,
-80.18769073486328,
42.104984283447266,
-37.27328872680664,
-45.33890151977539,
-69.69808197021484,
-279.3945007324219,
99.3253173828125,
200.488... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-5.01173210144043,
-0.6653429865837097,
-1.4750499725341797,
-4.44149112701416,
-1.5898829698562622,
-1.437958002090454,
-4.4317522048950195,
0.07250899821519852,
-2.0234899520874023,
-5.929478168487549,
-0.8491290211677551,
-2.0291590690612793,
-5.346169948577881,
-0.17408199608325958,
... | [
-869662.9375
] | [
-0.6478721499443054,
1.6904910802841187,
5.168335914611816,
1.0744131803512573,
-2.6781506538391113,
-1.6250112056732178,
2.000114917755127,
1.5431207418441772,
-2.716454029083252,
-2.3196592330932617,
-0.4269287884235382,
-1.963357925415039,
-2.4314098358154297,
0.4229847490787506,
0.64... |
[H+:53].[H:27][C:26]1=[C:25]([C:24](=[C:29]([N+:31](=[C:36]([H:37])[H:58])[C:32]([H:33])([H:34])[H:35])[O-:30])[C:23](=[C:22]([C-:21]1/[O+:20]=[C:13](\[H:61])/[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])[C:15]([H:16])([H:17])[C-... | [
-9.502845764160156,
-2.8079071044921875,
0.8864740133285522,
-8.082769393920898,
-2.8020870685577393,
0.3043389916419983,
-7.315252780914307,
-1.5876109600067139,
0.6750900149345398,
-7.84128999710083,
-0.4012430012226105,
-0.014286999590694904,
-6.868910789489746,
0.5554479956626892,
0.... | [
-868985.5625
] | [
-8.378941535949707,
-22.687393188476562,
-57.386436462402344,
-68.22370147705078,
8.51147747039795,
32.61498260498047,
-110.08585357666016,
-89.53341674804688,
79.66917419433594,
-63.202728271484375,
-29.32347869873047,
36.45920944213867,
-393.57843017578125,
147.64016723632812,
357.7558... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.205842971801758,
3.545419931411743,
1.2498780488967896,
8.089991569519043,
2.323780059814453,
1.8376630544662476,
7.893989086151123,
1.3115559816360474,
0.9749510288238525,
6.389986991882324,
1.1440130472183228,
0.3499929904937744,
6.1806769371032715,
-0.28881600499153137,
-0.563754022... | [
-869060.375
] | [
-90.80699920654297,
-3.2781240940093994,
-22.007301330566406,
-17.937244415283203,
-15.239096641540527,
37.047855377197266,
-149.59156799316406,
-132.8899688720703,
101.11262512207031,
-29.90293312072754,
30.641403198242188,
14.051541328430176,
-189.59176635742188,
297.514404296875,
99.4... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.546831130981445,
-1.288854956626892,
2.0679049491882324,
-7.676836013793945,
-2.5146260261535645,
1.3899619579315186,
-7.824782848358154,
-2.394340991973877,
-0.004184999968856573,
-6.533402919769287,
-1.9529260396957397,
-0.7123050093650818,
-6.461511135101318,
-0.43821901082992554,
... | [
-869672.5
] | [
-1.511228084564209,
1.8593199253082275,
1.4851092100143433,
0.961249053478241,
-4.102409362792969,
2.0083847045898438,
0.13126564025878906,
-0.4648513197898865,
-6.382413864135742,
-11.971325874328613,
2.199185848236084,
7.248154640197754,
3.9699153900146484,
-7.213386058807373,
-4.43730... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.153816223144531,
-3.329453945159912,
-1.860489010810852,
-5.347865104675293,
-2.739078998565674,
-0.6025180220603943,
-4.160933017730713,
-2.6823389530181885,
0.16566699743270874,
-4.483939170837402,
-2.1302120685577393,
1.5601170063018799,
-3.954087018966675,
-0.7200329899787903,
1.7... | [
-869670.1875
] | [
1.2723267078399658,
-1.0487033128738403,
-2.5026872158050537,
-2.751840114593506,
2.4238133430480957,
4.929017066955566,
1.940717101097107,
-2.910543203353882,
1.1004976034164429,
4.603157997131348,
0.04270615801215172,
-3.895739793777466,
-6.923693656921387,
-9.025546073913574,
5.257616... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.035030364990234,
3.9613699913024902,
-0.2900469899177551,
6.737384796142578,
3.4213650226593018,
-0.35593199729919434,
6.589808940887451,
2.169853925704956,
0.2680380046367645,
7.259640216827393,
1.0169219970703125,
-0.5005720257759094,
6.874835968017578,
-0.3206770122051239,
0.1050169... | [
-869674
] | [
1.1419349908828735,
-0.04584739729762077,
-0.4234626293182373,
-3.3530406951904297,
0.1929081827402115,
-1.8584033250808716,
-0.9418597221374512,
-3.473412036895752,
-1.5857783555984497,
0.5414600968360901,
5.254349231719971,
4.359812259674072,
6.852365493774414,
6.186001300811768,
-5.97... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.10179328918457,
-2.966797113418579,
0.04673299938440323,
-9.805644035339355,
-1.74856698513031,
0.033025000244379044,
-9.15372371673584,
-0.7087420225143433,
-0.6549699902534485,
-7.928019046783447,
-0.16058099269866943,
0.09426400065422058,
-6.6429219245910645,
-0.8613870143890381,
-... | [
-869672.5625
] | [
0.5722653865814209,
-2.479168653488159,
-1.1049480438232422,
-3.554478406906128,
1.1066970825195312,
2.8465871810913086,
2.36110258102417,
5.3804426193237305,
-2.3757498264312744,
-6.536729335784912,
-8.481864929199219,
-8.527227401733398,
-3.484058380126953,
3.8293967247009277,
7.345893... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
7.585900783538818,
1.013193964958191,
-2.3227109909057617,
8.517935752868652,
-0.027876999229192734,
-2.161681890487671,
8.839493751525879,
-0.31743499636650085,
-0.8224430084228516,
7.692347049713135,
-1.0018010139465332,
-0.0614130012691021,
6.802128791809082,
0.011656999588012695,
0.6... | [
-869674.3125
] | [
-0.1426009088754654,
2.848234176635742,
-0.6175174713134766,
1.2379401922225952,
-2.9483625888824463,
-3.4432413578033447,
1.3236478567123413,
-2.5177743434906006,
5.6590166091918945,
6.9063496589660645,
11.139836311340332,
-5.309121131896973,
1.790797233581543,
-8.978533744812012,
1.187... |
[H+:57].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:39])[C:40]([H:55])([H:56])[C:41]([H:54])([C:49]([H:50])([H:51])[C-:46]([H:47])[H:48])[C:42]([H:52])([H:53])[C+:43]([H:44])[H:45])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([C:1... | [
10.287396430969238,
1.1101289987564087,
0.32265400886535645,
9.04612922668457,
1.4275100231170654,
0.49341100454330444,
8.121770858764648,
0.8699679970741272,
-0.3539679944515228,
7.867332935333252,
-0.7540389895439148,
-0.04370899870991707,
6.634521007537842,
-1.4323029518127441,
-0.924... | [
-868995.125
] | [
103.21025085449219,
-32.692134857177734,
8.689310073852539,
-141.37686157226562,
44.161285400390625,
41.16865539550781,
-98.81858825683594,
-86.64745330810547,
92.46633911132812,
-204.05935668945312,
167.22714233398438,
18.422338485717773,
-19.12470245361328,
317.9581604003906,
849.26153... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.4336957931518555,
-5.775253772735596,
-0.01979699917137623,
-5.274280071258545,
-4.508691787719727,
-0.6878910064697266,
-5.33798885345459,
-3.3710460662841797,
0.24141700565814972,
-5.380456924438477,
-2.1617579460144043,
-0.4970270097255707,
-5.475607872009277,
-1.1504950523376465,
... | [
-869061.75
] | [
-75.2657699584961,
67.3146743774414,
61.98821258544922,
-4.070419788360596,
10.259879112243652,
30.516592025756836,
-106.11592102050781,
-162.6740264892578,
61.141746520996094,
-311.102294921875,
-69.6633529663086,
76.00606536865234,
-48.421417236328125,
176.3826904296875,
331.8156127929... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.614301681518555,
3.163019895553589,
-0.2495809942483902,
8.419327735900879,
2.704559087753296,
-0.6203920245170593,
8.389208793640137,
1.4694310426712036,
-1.0985829830169678,
6.8284010887146,
0.8933129906654358,
-1.121561050415039,
6.398970127105713,
0.12123499810695648,
0.08565299957... | [
-869007.5625
] | [
43.39259719848633,
-59.15241622924805,
-14.188401222229004,
-88.95600128173828,
23.787385940551758,
-30.876657485961914,
-79.57219696044922,
-127.84315490722656,
84.12799072265625,
-22.226829528808594,
44.710453033447266,
-3.7361390590667725,
-1.0811675786972046,
-4.275497913360596,
223.... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.807872772216797,
-3.057197093963623,
-1.1108510494232178,
-9.220954895019531,
-2.949815034866333,
0.16101500391960144,
-8.864985466003418,
-1.6402299404144287,
0.5349900126457214,
-7.587860107421875,
-1.136322021484375,
-0.15020300447940826,
-7.205149173736572,
0.227852001786232,
0.40... | [
-869672.75
] | [
0.31865620613098145,
-0.12459658831357956,
-0.7306116223335266,
2.5346224308013916,
-2.930108070373535,
0.9124038815498352,
3.174868583679199,
5.680861949920654,
3.159825325012207,
-10.295992851257324,
-2.356779098510742,
6.3808698654174805,
0.25070154666900635,
-5.788747787475586,
-8.52... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.921425819396973,
-0.21218499541282654,
2.1520230770111084,
-8.051692962646484,
-1.610131025314331,
2.2377359867095947,
-8.218746185302734,
-2.255033016204834,
0.9979209899902344,
-6.940249919891357,
-2.255197048187256,
0.14415700733661652,
-6.876686096191406,
-1.0351849794387817,
-0.7... | [
-869671.8125
] | [
-1.5452125072479248,
2.3680906295776367,
0.35455217957496643,
0.9383449554443359,
-2.4613826274871826,
3.840162754058838,
0.13942646980285645,
-3.8541128635406494,
-5.068572521209717,
-11.708653450012207,
5.7483649253845215,
5.253172874450684,
4.272872447967529,
-8.571748733520508,
-0.42... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-5.031836986541748,
-0.6626880168914795,
-1.3212989568710327,
-4.2310638427734375,
-0.24796199798583984,
-1.9283100366592407,
-5.171435832977295,
-0.017163999378681183,
-0.45976099371910095,
-5.944911003112793,
-0.6668230295181274,
-1.9130560159683228,
-4.683495998382568,
-2.08194208145141... | [
-869660.75
] | [
-0.06702142208814621,
-4.514824867248535,
1.9884796142578125,
2.0678110122680664,
3.042414903640747,
-1.9593119621276855,
-1.5084757804870605,
2.568176507949829,
0.6088657379150391,
-2.545879602432251,
-0.1566007137298584,
-2.436891794204712,
-1.0793105363845825,
-1.8626734018325806,
-1.... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
5.194003105163574,
0.23513199388980865,
0.2691890001296997,
6.205265045166016,
0.5844910144805908,
0.46723100543022156,
4.677474021911621,
0.993956983089447,
-0.3132289946079254,
4.672252178192139,
0.11332099884748459,
1.212751030921936,
5.236641883850098,
-1.089216947555542,
-0.49088901... | [
-869662.8125
] | [
0.8298233151435852,
-4.3600969314575195,
-1.0134856700897217,
3.3044254779815674,
1.3903264999389648,
-0.11377241462469101,
-1.7964595556259155,
3.7049460411071777,
-0.674474835395813,
0.3596808612346649,
1.6987859010696411,
2.0310280323028564,
2.4516637325286865,
-0.0515274815261364,
-0... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.681650161743164,
3.6294000148773193,
-0.31104201078414917,
7.33925199508667,
3.208465099334717,
-0.33631399273872375,
7.102043151855469,
1.9653120040893555,
0.2766830027103424,
7.636567115783691,
0.7697309851646423,
-0.5318350195884705,
7.150850772857666,
-0.537572979927063,
0.06734500... | [
-869670.5
] | [
1.1049432754516602,
-0.16147087514400482,
-0.442191481590271,
-3.3786566257476807,
0.542026937007904,
-1.7384278774261475,
-1.332342267036438,
-3.320953369140625,
-1.6568920612335205,
1.1635489463806152,
5.097511291503906,
4.431878089904785,
7.189589023590088,
5.564558982849121,
-6.28707... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
8.746251106262207,
2.4989209175109863,
-0.7589359879493713,
9.485274314880371,
1.3874880075454712,
-0.24662399291992188,
8.839770317077637,
0.25763800740242004,
-0.47693100571632385,
7.4276652336120605,
-0.0006019999855197966,
0.3197300136089325,
6.187399864196777,
0.29512500762939453,
-... | [
-868961.125
] | [
-119.38368225097656,
-163.49319458007812,
10.937986373901367,
-1.3765188455581665,
54.13872146606445,
-6.420969486236572,
-57.56962966918945,
-169.8695831298828,
28.151670455932617,
-9.815181732177734,
-22.92369270324707,
-19.74637794494629,
18.551908493041992,
-82.8372573852539,
613.604... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.538032054901123,
-0.45634201169013977,
3.324692964553833,
-6.943026065826416,
0.35144299268722534,
2.343194007873535,
-7.84000301361084,
1.2859679460525513,
1.7811330556869507,
-7.148396968841553,
2.052532911300659,
0.6543650031089783,
-6.961960792541504,
1.1532779932022095,
-0.560941... | [
-869671.75
] | [
-1.6256657838821411,
-1.0847760438919067,
1.7019579410552979,
2.9315309524536133,
2.6680285930633545,
-4.935636043548584,
-2.7337100505828857,
4.753512859344482,
0.17126813530921936,
-4.0945940017700195,
-8.038724899291992,
2.402181625366211,
-0.21006345748901367,
6.784865856170654,
5.59... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.5434900522232056,
-4.500175952911377,
1.363131046295166,
-0.8270090222358704,
-4.320666790008545,
2.1615710258483887,
-1.9966750144958496,
-3.221337080001831,
0.7480840086936951,
-1.2563079595565796,
-2.3796420097351074,
0.29743099212646484,
0.09153799712657928,
-2.596173048019409,
0.... | [
-869148.0625
] | [
-85.6242446899414,
19.96944236755371,
20.211143493652344,
-16.167491912841797,
5.393696308135986,
17.838111877441406,
-151.7009735107422,
-161.43467712402344,
104.04839324951172,
72.19091796875,
115.33740997314453,
-88.94313049316406,
-13.566646575927734,
-0.26059603691101074,
46.7420387... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-0.37401700019836426,
-0.7241920232772827,
3.4227099418640137,
-0.464262992143631,
-1.814650058746338,
3.4304161071777344,
-0.9340360164642334,
-0.1651429980993271,
2.2589669227600098,
-0.45500001311302185,
-0.5659120082855225,
1.0372480154037476,
0.629813015460968,
-1.421133041381836,
0... | [
-869687.875
] | [
2.223227024078369,
-1.8482609987258911,
4.780548572540283,
0.48743411898612976,
0.803313136100769,
-0.2534087598323822,
-1.3521513938903809,
1.6023122072219849,
-13.141201972961426,
-2.835179567337036,
2.784646987915039,
2.3514463901519775,
0.2715316712856293,
-0.8339701294898987,
-0.220... |
[H+:37].[H+:53].[H:58]/[C-:36]=[N+:31](/[C:29](=[C:24]/1\[C-:23]([C:22](=[C:21]([C:26](=[C:25]1[H:28])[H:27])[O:20][C:13]2([C:10]([C:8]([N:7]([C:15]([C:14]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:6])[C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C:1]([H:67])([H:68])[H:69])([H:9])[H:62])([H:11])[H:12])[H:61])[H:60])[H:... | [
-6.663783073425293,
-2.311002016067505,
-3.0465118885040283,
-6.8404388427734375,
-1.7247600555419922,
-1.891037940979004,
-6.519923210144043,
-2.4355568885803223,
-0.8029760122299194,
-5.113152027130127,
-2.5978360176086426,
-0.4818139970302582,
-4.818490982055664,
-2.186471939086914,
0... | [
-869083.375
] | [
-96.0575942993164,
64.59579467773438,
-47.13005828857422,
-29.03729820251465,
88.12976837158203,
69.33834838867188,
-135.11582946777344,
-109.30146789550781,
54.312564849853516,
23.379484176635742,
1.391158938407898,
-96.69029235839844,
47.54515075683594,
99.24513244628906,
330.379730224... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.1347789764404297,
-2.2710890769958496,
1.6676230430603027,
-0.794215977191925,
-2.7667911052703857,
0.7527890205383301,
-1.8571979999542236,
-1.0977449417114258,
1.3869119882583618,
-1.2419350147247314,
-0.09092400223016739,
0.6796759963035583,
0.0876619964838028,
-0.15152299404144287,
... | [
-869690.0625
] | [
2.309967517852783,
-3.9637811183929443,
1.2640436887741089,
0.16409747302532196,
0.6642838716506958,
0.7485969662666321,
-0.9071044921875,
11.459830284118652,
-4.069607257843018,
-5.377948760986328,
-1.6066356897354126,
3.024629831314087,
1.1667293310165405,
0.5667169094085693,
-0.349844... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
2.716689109802246,
2.433845043182373,
-0.24511100351810455,
3.868980884552002,
2.587174892425537,
-1.2558929920196533,
4.977965831756592,
3.413499116897583,
-0.7821959853172302,
6.047115802764893,
2.3998661041259766,
-0.33344200253486633,
5.610846996307373,
1.2554680109024048,
0.61101800... | [
-869017.1875
] | [
-2.7098844051361084,
-76.57906341552734,
-84.38908386230469,
-66.92652130126953,
-8.109650611877441,
32.38829040527344,
-119.60537719726562,
-199.55458068847656,
241.56805419921875,
-72.74774169921875,
95.63043212890625,
165.45712280273438,
-18.559612274169922,
140.79544067382812,
263.11... |
[H+:16].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C-:41]([H:54])[C:42]([H:52])([H:53])[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])[H:59])[H:60])[O:20][C@@:13]2([C:14]([C:15](... | [
-6.39475679397583,
-4.020155906677246,
0.940060019493103,
-5.591620922088623,
-3.148674964904785,
0.007499000057578087,
-5.026923179626465,
-1.9336390495300293,
0.6347320079803467,
-6.176179885864258,
-1.0169659852981567,
1.0762300491333008,
-5.52885103225708,
0.11862199753522873,
1.4048... | [
-869008.5
] | [
-8.330133438110352,
124.62940979003906,
40.24778366088867,
-34.467041015625,
-15.957487106323242,
37.85931396484375,
-180.77493286132812,
-175.74798583984375,
180.4605712890625,
-58.49480438232422,
-87.19502258300781,
-76.70420837402344,
-28.457054138183594,
-8.134955406188965,
373.24325... |
[H+:16].[H+:39].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C-:38]([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]... | [
-8.553730964660645,
-3.5960230827331543,
-1.0909849405288696,
-7.267189025878906,
-3.665787935256958,
-0.42535400390625,
-7.0282487869262695,
-2.4444360733032227,
0.36917901039123535,
-6.632935047149658,
-1.3406800031661987,
-0.40539100766181946,
-6.315238952636719,
-0.36500999331474304,
... | [
-869080.875
] | [
20.01559829711914,
76.38375854492188,
68.15408325195312,
-34.874061584472656,
39.42615509033203,
-19.012983322143555,
-116.1005630493164,
-155.1256103515625,
96.06773376464844,
-290.752685546875,
61.57258987426758,
49.406124114990234,
-10.598994255065918,
140.48312377929688,
329.95687866... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.3864569664001465,
-5.066273212432861,
0.00878200028091669,
-0.5890809893608093,
-5.11077880859375,
-0.9248960018157959,
-2.0435869693756104,
-3.7949609756469727,
-0.11046399921178818,
-1.4951119422912598,
-2.7321670055389404,
0.021971000358462334,
-0.15686799585819244,
-2.73405289649963... | [
-869210.8125
] | [
62.225486755371094,
83.03526306152344,
-114.3380126953125,
-42.363582611083984,
-7.6523118019104,
60.11179733276367,
-142.4390869140625,
-208.22035217285156,
-4.781058311462402,
37.97700119018555,
145.7484893798828,
-12.994585990905762,
15.7911958694458,
154.46432495117188,
45.0049514770... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.01982307434082,
-1.9999569654464722,
-2.3634328842163086,
-6.0572638511657715,
-0.657925009727478,
-1.9539309740066528,
-7.362954139709473,
-0.20454099774360657,
-1.6734670400619507,
-7.3157219886779785,
1.2410600185394287,
-1.1789989471435547,
-6.78292179107666,
1.3132270574569702,
0... | [
-869676
] | [
-0.5439265966415405,
-3.055436372756958,
-0.8088023066520691,
1.0564053058624268,
7.007248878479004,
2.5195648670196533,
-5.592869281768799,
2.357914924621582,
-1.750328779220581,
1.289804458618164,
-9.222640991210938,
1.466374397277832,
-5.014174461364746,
4.764584064483643,
-8.71032238... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
1.0518269538879395,
-3.024522066116333,
1.746500015258789,
1.8255939483642578,
-3.65556001663208,
2.2491281032562256,
1.9908870458602905,
-2.158379077911377,
0.8087760210037231,
1.3025109767913818,
-1.4268159866333008,
-0.07934899628162384,
-0.0876690000295639,
-1.3640249967575073,
-0.33... | [
-869220.6875
] | [
69.76516723632812,
69.91868591308594,
34.01670455932617,
-25.566133499145508,
16.492538452148438,
-3.1788482666015625,
-69.65287017822266,
-40.140193939208984,
51.53096008300781,
-39.92830276489258,
20.32672119140625,
-44.75940704345703,
-6.982752323150635,
-55.921966552734375,
139.14376... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.633401870727539,
-1.9745529890060425,
-1.3064249753952026,
-6.279684066772461,
-1.6824849843978882,
-1.0786529779434204,
-5.635541915893555,
-2.648169994354248,
-0.277103990316391,
-4.204563140869141,
-2.202225923538208,
0.022120000794529915,
-4.186997890472412,
-1.0864269733428955,
1... | [
-869671
] | [
-2.3699913024902344,
-1.192807912826538,
-0.2553724944591522,
5.879829406738281,
2.020667552947998,
1.5515602827072144,
2.194309711456299,
-4.542835235595703,
-0.08724678307771683,
-8.111613273620605,
0.5188986659049988,
2.337292432785034,
0.6504074335098267,
-7.710306644439697,
-5.88495... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
5.954570770263672,
1.051635980606079,
0.6243469715118408,
6.6867289543151855,
0.5835949778556824,
1.27852201461792,
6.490756988525391,
1.5750459432601929,
-0.1653749942779541,
5.402630805969238,
1.7818520069122314,
1.2096400260925293,
5.018428802490234,
-0.013797000050544739,
0.038538001... | [
-869659
] | [
-3.69143009185791,
-3.657252311706543,
-2.3881547451019287,
1.9290142059326172,
-0.6896094679832458,
2.1309406757354736,
1.6889779567718506,
1.960789442062378,
-2.0271575450897217,
-0.9753792881965637,
3.1392276287078857,
2.4541006088256836,
2.854707717895508,
-0.6358455419540405,
0.9099... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.406779289245605,
-3.4539430141448975,
1.4121090173721313,
8.430805206298828,
-2.5860419273376465,
1.5095839500427246,
8.190234184265137,
-1.6753859519958496,
0.3580459952354431,
6.901163101196289,
-0.8919339776039124,
0.6707370281219482,
6.553898811340332,
-0.14833299815654755,
-0.6459... | [
-869013.125
] | [
3.6069071292877197,
-39.954010009765625,
67.36454772949219,
-94.11042022705078,
112.84442138671875,
11.063920974731445,
-332.79486083984375,
-271.9425354003906,
80.89462280273438,
-29.615129470825195,
-50.42903137207031,
5.106924533843994,
-421.0351867675781,
1.6969478130340576,
731.0675... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.87628173828125,
-0.025272000581026077,
0.5869240164756775,
-9.041513442993164,
-0.6828280091285706,
-0.34129801392555237,
-8.645024299621582,
0.11810299754142761,
-1.4270429611206055,
-7.639540195465088,
1.232274055480957,
-1.0624890327453613,
-6.858119964599609,
0.9628919959068298,
0... | [
-869667.375
] | [
-1.566151738166809,
1.514457106590271,
1.8930423259735107,
2.7586004734039307,
-2.753636598587036,
-0.5128771066665649,
1.5353856086730957,
-0.6794659495353699,
-4.906343936920166,
-6.178437232971191,
-1.0381697416305542,
4.3663225173950195,
-4.037994384765625,
3.875380516052246,
-7.5613... |
[H+:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])/[C:41](=[C:42](\[H:52])/[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])/[H:54])[H:59])[H:60])[O:20][C@@:13]([H:61])([C:10]([H:1... | [
-7.379796028137207,
-2.2991130352020264,
0.16233299672603607,
-6.74639892578125,
-2.6489980220794678,
-1.1835459470748901,
-5.338637828826904,
-2.465670108795166,
-1.2873640060424805,
-4.921051025390625,
-1.1422480344772339,
-1.2874029874801636,
-4.62374210357666,
-0.8023139834403992,
-0... | [
-869161.5
] | [
-30.428878784179688,
37.58241271972656,
-53.316104888916016,
-54.52093505859375,
27.798564910888672,
53.324378967285156,
-64.52062225341797,
-205.06077575683594,
34.85274124145508,
-305.2181396484375,
26.997692108154297,
101.41268920898438,
18.41242218017578,
87.12677764892578,
351.59234... |
[H+:55].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])/[C:40](=[C:41](\[H:54])/[C:42]([H:52])([H:53])[C:43]([H:44])([H:45])[C:46]([H:47])([H:48])[C-:49]([H:50])[H:51])/[H:56])[H:59])[H:60])[O:20][C:13]2([C:10]([C:8]([N:7]([... | [
0.2592180073261261,
4.148448944091797,
-0.4010379910469055,
-0.8689450025558472,
3.686326026916504,
0.0071229999884963036,
-1.5621769428253174,
2.9775710105895996,
-0.9385910034179688,
-2.949476957321167,
2.3662760257720947,
-0.27575600147247314,
-3.5711851119995117,
1.0603740215301514,
... | [
-868961
] | [
9.611276626586914,
29.90833282470703,
-101.24801635742188,
-144.25770568847656,
-53.80205154418945,
37.0368537902832,
-35.99217224121094,
-168.3276824951172,
109.148193359375,
1.7325284481048584,
5.489195346832275,
23.05569076538086,
-361.3993225097656,
380.8040771484375,
833.31561279296... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.261995792388916,
-4.271392822265625,
0.7137799859046936,
-6.003990173339844,
-2.910353899002075,
0.9394199848175049,
-7.1728057861328125,
-2.1661460399627686,
1.206658959388733,
-6.829002857208252,
-0.6813300251960754,
1.3226890563964844,
-6.560046195983887,
-0.07336100190877914,
-0.0... | [
-869674.375
] | [
-1.0697529315948486,
-2.327465534210205,
-0.06032627448439598,
1.4302140474319458,
6.2181396484375,
-0.013717577792704105,
-3.3775148391723633,
1.3997573852539062,
3.635474681854248,
-1.7962675094604492,
-6.4335761070251465,
-5.228532791137695,
-2.6708579063415527,
-3.2816803455352783,
8... |
[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])[N:36]([H:37])[C:38]2([C:39]([C:42]([C:51]([C:54]([C:59]2([H:60])[H:61])([C:55]([H:56])([H:57])[H:58])[C:62]([H:63])([H:64])[H:65])([H:52])[H:53])([C:43]([H:44])([H:45])[H:46])[C:47]([H:48])([H:49])[H:50])([H:40])[H:41])[H:66])[H:67])[O:3][C:1]([H:2])([H:68])[H:6... | [
-1.4261529445648193,
-1.8899019956588745,
-2.0163021087646484,
-2.1209681034088135,
-2.4104840755462646,
-2.642503023147583,
-1.9165070056915283,
-0.6551880240440369,
-1.571146011352539,
-1.2742700576782227,
0.02611600048840046,
-0.7399960160255432,
0.05574600026011467,
-0.3078959882259369... | [
-869207.4375
] | [
-80.43498992919922,
-5.287689685821533,
59.47101974487305,
-35.578792572021484,
-10.782145500183105,
15.876747131347656,
-133.90003967285156,
-74.94778442382812,
-90.31302642822266,
27.13002586364746,
47.58783721923828,
25.8270320892334,
-58.441856384277344,
268.1451110839844,
189.544174... |
[H+:37].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])/[O+:20]=[C:13](\[H:61])/[C:10]([H:11... | [
-10.728694915771484,
-0.8960170149803162,
1.7561659812927246,
-9.427240371704102,
-1.282562017440796,
1.0445300340652466,
-8.600899696350098,
-0.08029499650001526,
0.7018970251083374,
-7.441943168640137,
-0.7275189757347107,
0.027211999520659447,
-6.547938823699951,
0.27713000774383545,
... | [
-868905.5
] | [
41.91201400756836,
45.647090911865234,
-121.7698974609375,
-63.06422424316406,
12.172014236450195,
32.42808151245117,
-44.943504333496094,
-83.91830444335938,
24.10328483581543,
-51.966468811035156,
-33.681060791015625,
-1.403602957725525,
-384.65325927734375,
231.3232879638672,
246.8950... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.517676830291748,
-2.5120909214019775,
1.7449229955673218,
-7.2388691902160645,
-3.383760929107666,
0.6715350151062012,
-6.49541711807251,
-2.80916690826416,
-0.36842599511146545,
-7.2910261154174805,
-1.7968649864196777,
-1.221971035003662,
-7.23170804977417,
-0.369174987077713,
-0.70... | [
-869671.75
] | [
-1.9623607397079468,
1.4781187772750854,
1.636123538017273,
-1.244241714477539,
-3.6415910720825195,
-1.1553928852081299,
0.7117570638656616,
-0.990715503692627,
-5.2168869972229,
-0.18834276497364044,
-1.7537285089492798,
6.960174083709717,
-4.5155744552612305,
-6.741124629974365,
-7.37... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-10.666533470153809,
-2.4076199531555176,
0.24623200297355652,
-9.613288879394531,
-1.6960389614105225,
-0.34731000661849976,
-8.6485013961792,
-1.2657500505447388,
0.5875409841537476,
-7.564551830291748,
-0.4998059868812561,
-0.16285200417041779,
-6.497378826141357,
-0.008817000314593315,... | [
-869674.75
] | [
-0.8905966877937317,
-0.7839605212211609,
1.4532510042190552,
5.415541648864746,
4.055849552154541,
-5.125635623931885,
3.5150036811828613,
1.4192179441452026,
2.9878623485565186,
-7.900662899017334,
-6.33200216293335,
8.42033576965332,
-5.396673679351807,
1.4675828218460083,
-8.18095207... |
[H:60][c:55]1[c:56]([c:57]([c:52]([c:53]([c:54]1[H:61])[H:62])[C:51]([H:63])([H:64])[N:44]2[C:45]([C:48]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@:14]([C:34]([C@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:22])([H:23])[C:24]([H:25])([H:26])[C:27]([H:30])([H:31])[... | [
-4.612525939941406,
-0.15875999629497528,
-0.989171028137207,
-4.319406986236572,
0.44964098930358887,
-0.2065500020980835,
-5.463519096374512,
0.21610699594020844,
-1.5289900302886963,
-3.8332879543304443,
-0.002203000010922551,
-1.8396580219268799,
-4.6631550788879395,
-1.812548041343689... | [
-868962.4375
] | [
18.631206512451172,
-67.36032104492188,
-124.55425262451172,
7.5172600746154785,
12.234554290771484,
42.39441680908203,
-23.440689086914062,
2.750591278076172,
6.295103073120117,
-17.261045455932617,
-0.9035244584083557,
32.89750289916992,
-47.16475296020508,
191.0581512451172,
249.44114... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
10.907514572143555,
-0.37043601274490356,
-0.280689001083374,
10.168708801269531,
0.43212801218032837,
-1.1473350524902344,
9.121996879577637,
1.1396369934082031,
-0.4600200057029724,
7.870207786560059,
0.05344900116324425,
-0.13002200424671173,
6.691434860229492,
0.6677119731903076,
0.3... | [
-869034.125
] | [
-69.06078338623047,
11.28807544708252,
87.61234283447266,
-44.47100067138672,
36.693233489990234,
18.58780860900879,
-23.10741424560547,
-152.1082000732422,
20.48133659362793,
20.3029842376709,
36.179039001464844,
-38.227874755859375,
-89.8277816772461,
197.69943237304688,
183.5990447998... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.844286918640137,
-2.940013885498047,
0.550961971282959,
-6.3448381423950195,
-2.0848379135131836,
-0.5801290273666382,
-7.379933834075928,
-1.2092889547348022,
-1.1442790031433105,
-7.998254776000977,
-0.21763299405574799,
-0.20568400621414185,
-6.974678993225098,
0.07622499763965607,
... | [
-869140.6875
] | [
-56.11906051635742,
-26.641096115112305,
-90.39727020263672,
-50.23419189453125,
12.099319458007812,
35.07697296142578,
-138.28793334960938,
-180.02374267578125,
157.84774780273438,
-47.82805633544922,
-1.2613317966461182,
-61.259605407714844,
-70.607421875,
-5.232608318328857,
300.06057... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N+:44](=[C:59]([H:63])[H:64])[C:43]([H:65])([H:66])[C:41]([H:42])([H:67])[N+:40](=[C:60]([H:61])[H:62])[C:38](=[O:39])[C:16]2=[O+:17][C@:18]([C:34]([C:14](=[C:15]2[H:68])[H:69])([H:35])[H:36])([H:37])[O-:19])[H:52])[H:53].[H:28][C-:22]... | [
6.375977993011475,
0.05090799927711487,
-1.1040589809417725,
6.037697792053223,
0.5858439803123474,
-2.022247076034546,
6.929623126983643,
0.8568159937858582,
-0.5278509855270386,
7.174674034118652,
-0.6115229725837708,
-1.6106770038604736,
5.309584140777588,
-0.991907000541687,
-0.62374... | [
-869001.1875
] | [
35.519866943359375,
-35.498077392578125,
-73.0165023803711,
-7.427497863769531,
-4.842373847961426,
15.40105152130127,
-26.658851623535156,
-34.02614212036133,
5.703758716583252,
-9.947335243225098,
22.632627487182617,
19.912202835083008,
37.43537139892578,
195.08421325683594,
220.203750... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-5.851527214050293,
-5.625945091247559,
-1.27218496799469,
-5.87400484085083,
-4.231612205505371,
-1.4252619743347168,
-5.62845516204834,
-3.5446760654449463,
-0.2182150036096573,
-5.69202995300293,
-2.0473570823669434,
-0.49905699491500854,
-5.43611478805542,
-1.2570379972457886,
0.7730... | [
-869669.9375
] | [
0.26011577248573303,
-1.6336060762405396,
0.9543144106864929,
-0.6301085352897644,
8.086206436157227,
-2.6219677925109863,
1.1005083322525024,
2.5350067615509033,
3.9268534183502197,
1.1097506284713745,
-12.194067001342773,
4.700857639312744,
-4.385044097900391,
-0.8197296261787415,
-8.8... |
[H+:22].[H+:37].[H+:46].[H:33][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C:34](=[O:35])/[N:36]=[C:38](\[H:66])/[C:39]([H:40])([H:41])[C-:42]=[C:43]([H:44])[H:45])[H:67])[O:3][C:1]([H:2])([H:68])[H:69])/[O+:10]=[C:11](\[H:31])/[C:23]([H:24])([H:25])/[C:21](=[N:14]/[C:15](=[O:16])[C:17]([H:18])([H:19])[H:20])/[H:26])[H:32].[H:... | [
-2.2105350494384766,
2.742661952972412,
0.532600998878479,
-1.4237879514694214,
3.207292079925537,
-0.2652679979801178,
-2.4233250617980957,
1.518301010131836,
0.032141998410224915,
-1.5220179557800293,
0.4577679932117462,
-0.0014489999739453197,
-0.2275570034980774,
0.6323850154876709,
... | [
-869145.5625
] | [
9.803787231445312,
90.81209564208984,
-18.567712783813477,
-45.41210174560547,
3.447601556777954,
47.337501525878906,
-25.69102668762207,
-92.3615951538086,
-4.050540447235107,
-101.90630340576172,
-4.143640518188477,
-32.08946228027344,
12.02927017211914,
203.9642791748047,
73.748489379... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
3.9815099239349365,
2.2964940071105957,
-0.3098520040512085,
5.0809760093688965,
2.186882972717285,
-1.1844810247421265,
6.288956165313721,
2.708225965499878,
-0.6732730269432068,
7.217083930969238,
1.623075008392334,
-0.09634499996900558,
6.552577018737793,
0.8871610164642334,
1.0543810... | [
-869668.875
] | [
-3.065912961959839,
2.1071696281433105,
1.7403547763824463,
3.5016262531280518,
-3.5319502353668213,
-4.5676045417785645,
5.979700565338135,
0.26500609517097473,
-0.005997882690280676,
-8.286408424377441,
5.116523742675781,
-0.5689331889152527,
7.627620697021484,
1.0324516296386719,
-3.5... |
[H+:39].[H+:53].[H:28][C-:25]1[C+:26]([C-:21]([C+:22]([C-:23]([C+:24]1[C-:29]([N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C+:38]([H:57])[C-:40]([H:55])[H:56])[O-:30])[H:59])[H:60])[O:20][C+:13]([H:61])[C:10]([H:11])([H:12])[C:8]([H:9])([H:62])[N:7]([C-:5]([C:4]([H:63])([H:64])[C:3]([H:65])([H:66])[O:2][C... | [
-7.843216896057129,
-1.5086230039596558,
2.195939064025879,
-8.266632080078125,
-2.1787168979644775,
0.9777870178222656,
-7.616779804229736,
-1.7728790044784546,
-0.25230899453163147,
-8.020599365234375,
-0.47457900643348694,
-0.7779690027236938,
-7.0869879722595215,
0.4403029978275299,
... | [
-869125.125
] | [
-10.542757987976074,
-23.836788177490234,
-29.82710838317871,
-24.513755798339844,
5.620094299316406,
19.874073028564453,
-120.71672821044922,
-131.99655151367188,
6.838468551635742,
-61.04384231567383,
-33.229610443115234,
43.72853088378906,
-274.8668518066406,
195.4196319580078,
259.57... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.379416465759277,
-3.2714009284973145,
-0.02207300066947937,
-9.044655799865723,
-2.316333055496216,
0.952223002910614,
-8.672283172607422,
-1.05936598777771,
0.4389219880104065,
-7.249715805053711,
-1.0341370105743408,
-0.13543500006198883,
-6.876842021942139,
0.3822169899940491,
-0.5... | [
-869670.9375
] | [
0.46071043610572815,
-0.5645468831062317,
-0.42145028710365295,
2.0287511348724365,
-1.346997857093811,
3.084050178527832,
2.969555616378784,
6.514888763427734,
-0.6947749257087708,
-11.454570770263672,
1.7739337682724,
4.072606086730957,
1.5114320516586304,
-10.218814849853516,
-2.54271... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-2.3719160556793213,
2.95822811126709,
0.4425849914550781,
-2.9474260807037354,
1.8986690044403076,
1.0132529735565186,
-4.132544040679932,
2.3883309364318848,
1.6320630311965942,
-5.393117904663086,
2.6089251041412354,
0.6690250039100647,
-5.279476165771484,
1.7640060186386108,
-0.80487... | [
-869068.5625
] | [
-56.23379898071289,
29.25811195373535,
-68.63738250732422,
-94.27848815917969,
-22.239362716674805,
52.903926849365234,
-101.87718963623047,
-193.817626953125,
-10.24116039276123,
-30.37860870361328,
6.001092910766602,
33.35089111328125,
-91.13074493408203,
-82.9184799194336,
381.5580444... |
[H+:37].[H+:53].[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C-:36]([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C@@:41]2([C-:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])[H:52])[H:54])[C:32]([H:33])([H:34])[H:35])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([... | [
6.7733612060546875,
3.3865370750427246,
-0.5450419783592224,
6.414802074432373,
2.487668037414551,
0.3525620102882385,
7.440854072570801,
1.9129799604415894,
1.0284149646759033,
7.832060813903809,
0.5061479806900024,
0.336216002702713,
6.836400985717773,
-0.7840520143508911,
0.4746190011... | [
-869039
] | [
-15.842378616333008,
68.54014587402344,
-75.50692749023438,
-44.69462585449219,
-15.211792945861816,
51.6988639831543,
-272.1050109863281,
-284.212646484375,
17.87240219116211,
-51.18985366821289,
-29.539276123046875,
136.35568237304688,
66.38253784179688,
14.940423965454102,
231.9162750... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.038878917694092,
-3.1029698848724365,
-1.3417860269546509,
6.553186893463135,
-2.162475109100342,
-0.4823650121688843,
7.909097194671631,
-1.6842119693756104,
-0.656807005405426,
8.161876678466797,
-0.7331759929656982,
0.37101098895072937,
7.515229225158691,
0.46286600828170776,
-0.131... | [
-869131.4375
] | [
-41.906761169433594,
-37.06784439086914,
-22.369173049926758,
-29.58179473876953,
25.399118423461914,
48.84367370605469,
-36.767662048339844,
-213.65899658203125,
88.53645324707031,
-7.028955459594727,
-11.574201583862305,
74.9805908203125,
-125.16600799560547,
-24.947158813476562,
163.7... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.330838203430176,
-4.021841049194336,
-0.6047919988632202,
-8.133522033691406,
-3.3201611042022705,
-0.8084759712219238,
-8.103657722473145,
-2.0823330879211426,
-0.13242599368095398,
-6.770981788635254,
-1.4043489694595337,
-0.42717599868774414,
-6.6996989250183105,
-0.04853500053286552... | [
-869671.875
] | [
-1.6388437747955322,
-0.20295801758766174,
0.7368004322052002,
7.683539390563965,
2.6525843143463135,
-2.151533603668213,
0.24539735913276672,
4.5919294357299805,
1.9215233325958252,
-11.819144248962402,
-3.8733670711517334,
3.710181474685669,
3.160606861114502,
-5.258242130279541,
-5.87... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.652503967285156,
-2.725231885910034,
-0.8726159930229187,
-7.956675052642822,
-1.5873819589614868,
-1.3204809427261353,
-8.194512367248535,
-0.42733800411224365,
-0.5523579716682434,
-7.419422149658203,
-0.41022101044654846,
0.7838109731674194,
-6.451223850250244,
0.7585409879684448,
... | [
-869671.125
] | [
-0.46882620453834534,
-0.43319228291511536,
0.5178931355476379,
1.7280187606811523,
0.3611702620983124,
-4.453782558441162,
0.34247103333473206,
1.0020792484283447,
0.31051790714263916,
-2.934934377670288,
3.036543846130371,
-0.4092363119125366,
-8.31266975402832,
-6.335177898406982,
1.7... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.721646785736084,
-1.705557942390442,
-1.7732319831848145,
6.940144062042236,
-2.1814401149749756,
-0.4658080041408539,
8.208410263061523,
-1.8587570190429688,
0.062428999692201614,
8.193492889404297,
-0.64165198802948,
1.0066930055618286,
7.5839691162109375,
0.5815160274505615,
0.34250... | [
-869673.875
] | [
0.3459549844264984,
0.3918628692626953,
-3.92791485786438,
-3.4623970985412598,
-0.8728769421577454,
6.851746082305908,
4.850061416625977,
1.3512667417526245,
4.643665790557861,
-2.1252593994140625,
-4.860454082489014,
-7.235925197601318,
4.7420973777771,
-4.251245498657227,
7.6713976860... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-1.743006944656372,
-5.034714221954346,
0.23822300136089325,
-1.1024349927902222,
-5.898737907409668,
0.4017159938812256,
-2.251349925994873,
-4.812265872955322,
1.1717829704284668,
-2.4877400398254395,
-5.301483154296875,
-0.5082219839096069,
-0.9014779925346375,
-3.84676194190979,
-0.2... | [
-869659.8125
] | [
3.2800047397613525,
5.105964183807373,
-1.4901667833328247,
1.148139238357544,
-2.5192222595214844,
0.6585848331451416,
-2.3708653450012207,
-0.12529265880584717,
2.961209774017334,
-3.15114164352417,
-1.6866122484207153,
-2.222108840942383,
0.304950475692749,
-2.2417140007019043,
-1.257... |
[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60]([N:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H:27]... | [
-4.933873176574707,
-0.3919050097465515,
-0.2376759946346283,
-4.818881988525391,
0.2871899902820587,
-1.07750403881073,
-5.985377788543701,
-0.42570701241493225,
0.04106000065803528,
-4.364296913146973,
0.003510999958962202,
0.6001840233802795,
-4.442914962768555,
-1.7902189493179321,
-... | [
-869659.0625
] | [
2.116029977798462,
-5.02518367767334,
-1.1604052782058716,
-0.7125325798988342,
3.1668145656585693,
-1.6521878242492676,
-3.521773338317871,
-0.2573859989643097,
0.7567293047904968,
0.6013073325157166,
3.2414205074310303,
1.5192596912384033,
-2.383768320083618,
-2.4099464416503906,
-1.01... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
6.679823875427246,
3.520848035812378,
-0.027226999402046204,
6.961376190185547,
2.15541410446167,
-0.18917399644851685,
7.89404296875,
1.6701940298080444,
0.7508159875869751,
8.104084968566895,
0.16993899643421173,
0.5467489957809448,
6.908992767333984,
-0.6251350045204163,
1.05582404136... | [
-869675.5625
] | [
-0.18886572122573853,
2.9405040740966797,
0.9425024390220642,
0.24727214872837067,
-7.22121000289917,
-1.454155683517456,
5.962586879730225,
-1.0168462991714478,
2.055447578430176,
-5.165424346923828,
7.237778663635254,
3.1267123222351074,
10.377606391906738,
0.3964579105377197,
-3.50488... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.097947120666504,
-1.0334160327911377,
0.4514789879322052,
-7.9954352378845215,
-0.2963609993457794,
-0.27968600392341614,
-8.270833015441895,
1.1872570514678955,
-0.3343139886856079,
-7.189478874206543,
1.8179889917373657,
-0.9363629817962646,
-6.059452056884766,
1.704882025718689,
-0... | [
-869101.6875
] | [
-2.3583004474639893,
14.338029861450195,
-6.173812389373779,
-45.90213394165039,
-13.227375984191895,
24.39430046081543,
-167.7722625732422,
-115.14928436279297,
81.49836730957031,
-4.871562480926514,
132.94219970703125,
69.46015930175781,
-46.38080596923828,
228.609375,
214.199951171875... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.631797790527344,
1.0065120458602905,
-1.062345027923584,
8.901947975158691,
0.572953999042511,
0.059230998158454895,
9.000609397888184,
-0.8114519715309143,
0.316646009683609,
8.06176471710205,
-1.683236002922058,
-0.541920006275177,
6.748662948608398,
-1.9714449644088745,
0.1730840057... | [
-869668.75
] | [
0.1250009536743164,
-0.20762303471565247,
-0.5741543769836426,
-1.5319147109985352,
2.844029188156128,
4.380404949188232,
1.51493501663208,
-3.587977886199951,
0.08285331726074219,
0.3050607740879059,
1.1540707349777222,
5.572113990783691,
6.923710346221924,
-0.9350388646125793,
-6.33215... |
[H+:61].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C:60](=[N+:40]([C:41]([C:43]2([H:65])[H:66])([H:42])[H:67])/[C:38](=[C:16]\3/[C:15](=[C:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:24])([H... | [
-4.887884140014648,
-3.51052188873291,
-0.39927199482917786,
-4.1578450202941895,
-3.5599429607391357,
-1.3729219436645508,
-4.977691173553467,
-4.441688060760498,
-0.19460099935531616,
-5.830270767211914,
-3.0816140174865723,
-0.7820810079574585,
-4.238915920257568,
-2.9093360900878906,
... | [
-868980.8125
] | [
-68.93621826171875,
-3.427999973297119,
-312.1835021972656,
-39.42121124267578,
-0.3070920705795288,
34.39970397949219,
-28.482280731201172,
-150.23428344726562,
29.59001922607422,
6.5690131187438965,
-2.3904409408569336,
9.946759223937988,
87.93888854980469,
248.22512817382812,
305.7917... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.882989883422852,
-1.657626986503601,
-0.44625601172447205,
-8.243950843811035,
-0.9597020149230957,
-1.612949013710022,
-8.270952224731445,
0.4398750066757202,
-1.4680800437927246,
-6.870563983917236,
1.0586580038070679,
-1.3280149698257446,
-6.447702884674072,
1.1662399768829346,
0.1... | [
-869673
] | [
-1.2073875665664673,
-1.4758645296096802,
2.2010819911956787,
-0.13114114105701447,
-1.941874384880066,
-4.2440996170043945,
0.4439725875854492,
6.3619890213012695,
-0.5163017511367798,
-11.533855438232422,
-6.598683834075928,
4.773397922515869,
2.6176371574401855,
4.526333332061768,
-7.... |
[H+:42].[H+:61].[H:54][c:49]1[c:50]([c:51]([c:46]([c:47]([c:48]1[H:55])[H:56])[C:45]([H:57])([H:58])[N:44]2[C:59]([C-:60]([N:40]([C-:41]([C:43]2([H:65])[H:66])[H:67])[C:38](=[O:39])[C:16]3=[C:15]([C@@:14]([C:34]([C@@:18]([O:17]3)([H:37])[O:19][C:20]([H:32])([H:33])[C:21]([H:30])([H:31])[C:22]([H:28])([H:29])[C:23]([H:2... | [
-5.4758219718933105,
3.026215076446533,
-0.007313000038266182,
-5.740560054779053,
2.6362578868865967,
0.8534340262413025,
-4.955793857574463,
4.110774040222168,
0.046744998544454575,
-6.323949813842773,
3.0858969688415527,
-0.7876250147819519,
-4.449652194976807,
1.92386794090271,
-0.86... | [
-869051.0625
] | [
39.79167175292969,
50.66835403442383,
-175.14498901367188,
-36.84017562866211,
-34.652103424072266,
98.48422241210938,
-27.332901000976562,
-60.792442321777344,
0.9699079394340515,
16.92666244506836,
5.534844398498535,
38.95344924926758,
-3.1499154567718506,
170.6560516357422,
209.838912... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-9.09981632232666,
-3.629028081893921,
0.2933200001716614,
-8.920171737670898,
-2.255924940109253,
0.5177879929542542,
-7.915629863739014,
-1.6902530193328857,
-0.2924639880657196,
-7.885274887084961,
-0.1839359998703003,
-0.03892900049686432,
-6.730800151824951,
0.46479499340057373,
-0.... | [
-869669.9375
] | [
0.5762473344802856,
-2.328428268432617,
-0.8983033299446106,
-0.01420139241963625,
7.544183731079102,
1.0754081010818481,
2.3814167976379395,
0.9979620575904846,
0.3589385449886322,
-2.5764143466949463,
-5.4087324142456055,
-3.3955464363098145,
-8.232955932617188,
-1.588865041732788,
4.7... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
1.9481149911880493,
2.636430025100708,
-0.6016650199890137,
2.7583301067352295,
2.84709095954895,
-1.7350250482559204,
3.920970916748047,
2.0635530948638916,
-1.7871179580688477,
5.014228820800781,
2.4584460258483887,
-0.773239016532898,
4.770424842834473,
1.968925952911377,
0.6455870270... | [
-869669.6875
] | [
-1.7298330068588257,
0.7168501615524292,
2.620847225189209,
1.117597222328186,
3.459331750869751,
-2.7144227027893066,
5.164184093475342,
-0.949827253818512,
-2.169158458709717,
-8.188161849975586,
1.2302193641662598,
-0.7991959452629089,
6.9329705238342285,
5.91303014755249,
-5.62371110... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-6.971170902252197,
-4.878121852874756,
-0.8577219843864441,
-5.781814098358154,
-4.523645877838135,
-0.13347400724887848,
-5.946987152099609,
-3.215749979019165,
0.5459020137786865,
-5.866581916809082,
-2.093729019165039,
-0.3313809931278229,
-5.958576202392578,
-0.9832770228385925,
0.3... | [
-869092.4375
] | [
-32.9246711730957,
92.9413070678711,
41.83491134643555,
-36.37156677246094,
40.94233703613281,
-12.468903541564941,
-111.73576354980469,
-147.990478515625,
68.80078887939453,
-319.510498046875,
-39.320709228515625,
54.34882736206055,
-64.45829010009766,
155.02850341796875,
316.9216003417... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-7.285191059112549,
-0.5663210153579712,
2.100822925567627,
-7.750425815582275,
-0.6036350131034851,
0.7245479822158813,
-8.203009605407715,
0.7465500235557556,
0.23172900080680847,
-7.317415237426758,
1.3240159749984741,
-0.7160050272941589,
-6.03994607925415,
1.5381200313568115,
-0.154... | [
-869182.0625
] | [
14.868391990661621,
2.3561089038848877,
-21.464628219604492,
5.934647560119629,
40.99592971801758,
9.67946720123291,
-131.3316192626953,
-117.19953155517578,
56.61640930175781,
-35.03619384765625,
103.36337280273438,
2.713961362838745,
-24.07448387145996,
233.0396270751953,
153.515472412... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
9.535419464111328,
3.531141996383667,
-1.1351690292358398,
8.29932975769043,
2.876710891723633,
-1.2406320571899414,
8.160883903503418,
1.8178420066833496,
-0.3187279999256134,
6.798994064331055,
1.1681480407714844,
-0.5326550006866455,
6.617313861846924,
-0.01292600017040968,
0.40270000... | [
-869671.9375
] | [
1.6553682088851929,
0.28891462087631226,
0.7698528170585632,
-7.785765171051025,
-2.5962235927581787,
-1.8854008913040161,
-0.591610848903656,
-4.106105804443359,
2.7588789463043213,
11.937691688537598,
3.8729093074798584,
3.3793184757232666,
-2.690267562866211,
4.248348712921143,
-6.949... |
[H:28][c:25]1[c:26]([c:21]([c:22]([c:23]([c:24]1[C:29](=[O:30])[N:31]([C:32]([H:33])([H:34])[H:35])[C:36]([H:37])([H:58])[C:38]([H:39])([H:57])[C:40]([H:55])([H:56])[C:41]2([C:42]([C:43]([C:46]([C:49]2([H:50])[H:51])([H:47])[H:48])([H:44])[H:45])([H:52])[H:53])[H:54])[H:59])[H:60])[O:20][C:13]3([C:10]([C:8]([N:7]([C:15... | [
-8.10885238647461,
-1.4244940280914307,
-0.47216999530792236,
-8.205683708190918,
-0.8125380277633667,
-1.734611988067627,
-7.968709945678711,
0.5747129917144775,
-1.7268320322036743,
-6.496956825256348,
0.9344660043716431,
-1.4697799682617188,
-6.21182107925415,
1.1053730249404907,
0.01... | [
-869670.125
] | [
-1.5609756708145142,
-0.8407672643661499,
2.1604058742523193,
-0.11860226094722748,
-2.3847110271453857,
-4.1055402755737305,
1.754806399345398,
6.113673686981201,
-1.0941084623336792,
-12.786088943481445,
-4.009686470031738,
3.902937889099121,
4.4415178298950195,
1.6636974811553955,
-6.... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.