smiles stringlengths 38 1.24k | coords listlengths 18 486 | energy listlengths 1 1 | forces listlengths 18 486 |
|---|---|---|---|
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
3.274817943572998,
-2.2359700202941895,
2.49495792388916,
3.388140916824341,
-3.0745530128479004,
1.8137619495391846,
3.2177300453186035,
-2.630686044692993,
3.508033037185669,
4.441618919372559,
-1.2606329917907715,
2.3781700134277344,
4.357884883880615,
-0.525098979473114,
3.1815540790... | [
-1261522.375
] | [
4.694703578948975,
1.360733151435852,
1.1343671083450317,
-1.364642858505249,
-2.428102493286133,
-1.5384818315505981,
-1.6448594331741333,
-1.9661576747894287,
1.1202795505523682,
-4.065026760101318,
0.5268152356147766,
-6.257925033569336,
1.998077630996704,
0.31774431467056274,
1.05026... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
1.550968050956726,
5.856457233428955,
-0.25366199016571045,
2.2409989833831787,
5.349520206451416,
-1.1094889640808105,
2.12785005569458,
6.897690773010254,
-0.12690399587154388,
0.5625640153884888,
6.016520977020264,
-0.7638120055198669,
1.4259049892425537,
4.818532943725586,
0.76608598... | [
-1260862.25
] | [
48.228424072265625,
5.201971530914307,
-155.3257293701172,
-35.25065612792969,
31.36431121826172,
27.540721893310547,
-36.159236907958984,
-58.81401443481445,
17.247833251953125,
20.64521598815918,
5.790660381317139,
10.061835289001465,
31.489748001098633,
133.6500244140625,
137.54795837... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-2.03004789352417,
-3.7438418865203857,
-1.1587140560150146,
-0.9530240297317505,
-3.856743097305298,
-1.0601149797439575,
-2.5041520595550537,
-4.6177778244018555,
-0.7169520258903503,
-2.482603073120117,
-2.4599180221557617,
-0.4735870063304901,
-2.201486110687256,
-2.50121808052063,
0... | [
-1261523.375
] | [
-0.9418371915817261,
3.147738218307495,
4.987934589385986,
2.270117998123169,
-2.3043715953826904,
-0.8464639782905579,
-0.19601503014564514,
-3.573739767074585,
-0.1947438269853592,
-4.137972354888916,
-2.5558011531829834,
-5.673141956329346,
1.2890146970748901,
1.4511319398880005,
2.18... |
[H+:13].[H+:68].[H+:79].[H:67][C:35]1=[C:36]([C:37](=[C:38]2[C-:39]([C:30](=[C:31]([N:32]([C:33]2=[C-:34]1)[C:69]([H:70])([H:71])[H:72])[H:73])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C:7](=[C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:1... | [
-1.2144570350646973,
-5.585124969482422,
-1.2409520149230957,
-0.5538259744644165,
-6.083512783050537,
-0.5342710018157959,
-2.008289098739624,
-6.072886943817139,
-1.5428169965744019,
-1.561020016670227,
-4.181595802307129,
-0.9829059839248657,
-0.6757019758224487,
-3.777045965194702,
-... | [
-1260785.625
] | [
138.46246337890625,
42.466670989990234,
-81.42632293701172,
-7.0901899337768555,
0.3464909791946411,
1.735802412033081,
-87.84010314941406,
-75.10073852539062,
-28.239608764648438,
-115.25115966796875,
-66.83474731445312,
51.3609733581543,
93.37422180175781,
78.14839172363281,
25.6758575... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
2.865346908569336,
0.8250880241394043,
-1.1882530450820923,
2.0803799629211426,
0.18662799894809723,
-1.5911200046539307,
2.8097259998321533,
0.804535984992981,
-0.10449700057506561,
4.231367111206055,
0.34100401401519775,
-1.6624929904937744,
4.3114118576049805,
-0.7355890274047852,
-1.... | [
-1261526.875
] | [
3.5262808799743652,
-2.9141647815704346,
-2.712289333343506,
-2.3689823150634766,
-0.2541012763977051,
-0.7321211695671082,
-2.4711596965789795,
0.356818288564682,
3.7830464839935303,
1.2631258964538574,
-0.25442740321159363,
4.707530498504639,
0.39417165517807007,
-0.4839371144771576,
-... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-0.11463399976491928,
-5.348607063293457,
1.3236000537872314,
-0.040314000099897385,
-6.137286186218262,
2.067028045654297,
0.5811520218849182,
-5.565250873565674,
0.5166379809379578,
-1.1223540306091309,
-5.345472812652588,
0.916146993637085,
0.22334299981594086,
-4.00260591506958,
1.95... | [
-1261526.375
] | [
0.6475353837013245,
4.339889049530029,
3.259220838546753,
-0.26706111431121826,
-2.647927761077881,
1.2159693241119385,
1.220007061958313,
-0.911252498626709,
-1.6490110158920288,
-1.940717101097107,
-0.8675798773765564,
-0.9206987023353577,
-1.6826967000961304,
-13.437223434448242,
3.53... |
[H+:68].[H+:78].[H:67][C:35]1=[C:34]=[C:33]2[C:38](=[C:39]([C:30](=[C:31]([N:32]2[C:69]([H:70])([H:71])[H:72])[H:73])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C-:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])[C:4]([H... | [
-3.2173569202423096,
-0.12824100255966187,
2.8657779693603516,
-2.76482892036438,
-0.2496110051870346,
3.801546096801758,
-2.6761410236358643,
0.8707820177078247,
2.337028980255127,
-2.8235950469970703,
-1.3700510263442993,
1.9143520593643188,
-1.7653169631958008,
-1.6060400009155273,
1.... | [
-1260932.5
] | [
177.68516540527344,
8.525166511535645,
-97.0145034790039,
-8.885963439941406,
-0.22874724864959717,
38.05659103393555,
-22.388639450073242,
-55.86825942993164,
31.267330169677734,
-42.0793342590332,
-45.1063346862793,
112.06097412109375,
-6.25445556640625,
7.681429862976074,
6.6478066444... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
3.806222915649414,
1.152135968208313,
2.538444995880127,
3.992037057876587,
1.125175952911377,
3.6108899116516113,
2.8210289478302,
1.5861860513687134,
2.374572992324829,
4.87913179397583,
1.984071969985962,
1.8420909643173218,
4.918842792510986,
2.9649100303649902,
2.320636034011841,
... | [
-1261524.375
] | [
4.22122049331665,
1.915140151977539,
-0.1504913568496704,
-1.3962461948394775,
-1.3592485189437866,
2.3011012077331543,
-2.889565944671631,
0.29638293385505676,
0.027515791356563568,
-3.782546281814575,
-1.8946882486343384,
-3.6107349395751953,
2.296356678009033,
0.43950560688972473,
0.6... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-0.24399900436401367,
-6.1927289962768555,
0.6183620095252991,
-0.08638200163841248,
-7.15745210647583,
1.092419981956482,
0.5794060230255127,
-5.999147891998291,
-0.06437599658966064,
-1.1649060249328613,
-6.234947204589844,
0.041854001581668854,
-0.34221500158309937,
-5.101041793823242,
... | [
-1261529.75
] | [
0.5680829882621765,
3.3026680946350098,
4.352643966674805,
0.5839160680770874,
-2.863534927368164,
0.2807099223136902,
1.5197031497955322,
-0.42164239287376404,
-1.6966798305511475,
-1.7170238494873047,
-0.5779739022254944,
-1.396447777748108,
2.4732954502105713,
-13.713272094726562,
-1.... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-7.926400184631348,
-2.0191919803619385,
-1.7339609861373901,
-8.364459037780762,
-1.0276939868927002,
-1.6354049444198608,
-8.257665634155273,
-2.4463109970092773,
-2.6784210205078125,
-6.40535306930542,
-1.9416429996490479,
-1.6891629695892334,
-5.991354942321777,
-2.9385719299316406,
... | [
-1261526.75
] | [
4.739609241485596,
-1.1695159673690796,
-1.1515246629714966,
-1.9243254661560059,
1.9514713287353516,
0.39269885420799255,
-2.5662317276000977,
-0.7972559332847595,
-0.8405016660690308,
-0.589932918548584,
5.063322067260742,
3.986276149749756,
1.9573968648910522,
-0.03238121420145035,
-1... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-5.031665802001953,
-2.62691593170166,
2.6362979412078857,
-5.261268138885498,
-3.6791839599609375,
2.48647403717041,
-3.971424102783203,
-2.4770679473876953,
2.441020965576172,
-5.8739728927612305,
-1.7441049814224243,
1.7235749959945679,
-6.9292778968811035,
-1.9050430059432983,
1.9444... | [
-1261525.5
] | [
-3.9929451942443848,
2.8523550033569336,
-1.6249258518218994,
0.7073706984519958,
-3.1175661087036133,
0.7665562033653259,
2.9998438358306885,
-0.4350315034389496,
0.1529282182455063,
4.40057373046875,
-1.6742156744003296,
-5.099064826965332,
-1.4911545515060425,
2.4703426361083984,
0.60... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-7.38024377822876,
-0.7485039830207825,
-2.3320260047912598,
-7.7876877784729,
-0.650892972946167,
-3.3357889652252197,
-8.196076393127441,
-0.9807010293006897,
-1.6506600379943848,
-6.318387985229492,
-1.8392479419708252,
-2.285856008529663,
-6.767940998077393,
-2.8027260303497314,
-2.5... | [
-1261522
] | [
3.77734637260437,
-3.7652344703674316,
-2.9327547550201416,
-2.3678901195526123,
1.4182324409484863,
-1.5494139194488525,
-3.2002415657043457,
0.20115557312965393,
1.8360801935195923,
-3.4944710731506348,
2.7961316108703613,
7.7132248878479,
1.6005311012268066,
-1.613158941268921,
-1.656... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
4.961866855621338,
1.5179530382156372,
3.4433979988098145,
5.5023040771484375,
2.218985080718994,
4.076375961303711,
4.1065239906311035,
1.1472179889678955,
4.003377914428711,
4.521388053894043,
2.199455976486206,
2.153752088546753,
3.8716390132904053,
3.0414340496063232,
2.3951549530029... | [
-1261524.875
] | [
-1.4460340738296509,
3.756523370742798,
-3.186375856399536,
0.9889854192733765,
-0.3010514974594116,
2.697789192199707,
-1.2218308448791504,
-1.6749176979064941,
2.6348624229431152,
-0.90076744556427,
-6.237935543060303,
-2.513728380203247,
0.9476109147071838,
2.5316946506500244,
-1.2139... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
0.8412169814109802,
4.974365234375,
2.0752201080322266,
1.6518479585647583,
4.253952980041504,
2.151632070541382,
0.03447199985384941,
4.654801845550537,
2.7304980754852295,
1.2007160186767578,
5.941965103149414,
2.4139111042022705,
0.33658599853515625,
5.081602096557617,
0.6382690072059... | [
-1261529
] | [
-0.9589354991912842,
1.1513196229934692,
-5.3774638175964355,
1.767480492591858,
-1.2407588958740234,
0.8852853775024414,
-1.3351147174835205,
-0.535785973072052,
1.7251276969909668,
1.355648398399353,
2.0361366271972656,
1.7191084623336792,
6.248371124267578,
7.4721903800964355,
9.85747... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-7.659379005432129,
-3.59643292427063,
1.1396939754486084,
-7.695188045501709,
-4.139407157897949,
2.0821869373321533,
-8.680953025817871,
-3.4093620777130127,
0.8173180222511292,
-6.89346981048584,
-2.2898778915405273,
1.3061670064926147,
-7.369487762451172,
-1.691467046737671,
2.082767... | [
-1261525.5
] | [
1.998050332069397,
4.058825969696045,
2.492591142654419,
-1.423453688621521,
-2.3654520511627197,
0.6995656490325928,
-3.125378370285034,
-1.2623941898345947,
-1.0310595035552979,
1.0955883264541626,
-0.37529101967811584,
-6.736572265625,
1.7997229099273682,
0.9530977010726929,
1.8978046... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.3460090160369873,
-3.9617509841918945,
-3.1440820693969727,
-2.157593011856079,
-3.261802911758423,
-3.3278799057006836,
-1.4407049417495728,
-4.793301105499268,
-3.836766004562378,
-0.40420201420783997,
-3.4533491134643555,
-3.33475399017334,
-1.411520004272461,
-4.472039222717285,
-... | [
-1261525.125
] | [
0.5013888478279114,
-2.814821243286133,
4.827688694000244,
-1.6074467897415161,
1.422304630279541,
-0.908891499042511,
-0.004795460496097803,
-1.4988244771957397,
-2.5848515033721924,
1.7452878952026367,
1.1083228588104248,
-1.1297696828842163,
0.20052115619182587,
-4.321844577789307,
-1... |
[H+:49].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C-:48]([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N+:52](=[C:53]([H:69])[H:70])[C:61]([H:62])([H:63])[C:60]([H:64])([H:65])[C@@:55]([H:66])([C-:54]([H:67])[H:68])[C:56]([H:57])([H:58])[H:59])[... | [
1.491165041923523,
3.438999891281128,
3.6421470642089844,
0.609952986240387,
3.0659899711608887,
3.8408141136169434,
1.974303960800171,
4.175398826599121,
4.319417953491211,
2.161942958831787,
2.5531198978424072,
3.4316298961639404,
1.374250054359436,
4.041409015655518,
2.095717906951904... | [
-1260678.625
] | [
128.76153564453125,
32.7134895324707,
-103.49687194824219,
-107.98594665527344,
-34.608585357666016,
41.135643005371094,
-15.2200288772583,
-15.844266891479492,
-8.741732597351074,
-8.979439735412598,
19.151273727416992,
19.761781692504883,
68.0347671508789,
226.34239196777344,
209.76977... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-1.1504379510879517,
-1.3050470352172852,
-2.58575701713562,
-0.6065369844436646,
-2.080230951309204,
-3.121968984603882,
-1.4274940490722656,
-0.5315039753913879,
-3.298274040222168,
-2.38362193107605,
-1.8897310495376587,
-1.9079079627990723,
-3.0447890758514404,
-2.3129470348358154,
-... | [
-1261529.375
] | [
-4.4083075523376465,
-3.2055814266204834,
0.7393451929092407,
2.715830087661743,
-0.08149080723524094,
-1.843715786933899,
0.9521217942237854,
2.430206298828125,
-2.2604477405548096,
0.019477110356092453,
6.058137893676758,
4.370500087738037,
-0.8058294057846069,
-2.850637912750244,
0.32... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-3.3984920978546143,
-1.6838829517364502,
-0.3071820139884949,
-3.089431047439575,
-0.7188310027122498,
0.038502998650074005,
-2.640652894973755,
-2.322856903076172,
0.060596998780965805,
-4.860205173492432,
-2.09739089012146,
-0.24342699348926544,
-5.060434818267822,
-3.2019219398498535,
... | [
-1260736
] | [
19.89879608154297,
19.92861557006836,
-119.87821960449219,
-14.417106628417969,
17.837440490722656,
11.30698013305664,
4.896890640258789,
-29.68712043762207,
14.155280113220215,
-46.73043441772461,
-80.44180297851562,
47.93342208862305,
15.187251091003418,
73.46744537353516,
44.028217315... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-0.11825700104236603,
-5.394526958465576,
2.504565954208374,
-0.9796710014343262,
-4.773652076721191,
2.7373170852661133,
0.7511699795722961,
-4.9786810874938965,
3.008028030395508,
-0.2952750027179718,
-6.39564323425293,
2.8875210285186768,
0.1258540004491806,
-5.450016975402832,
0.9985... | [
-1261529.375
] | [
0.06814320385456085,
-1.049180030822754,
-5.4909987449646,
-1.7097618579864502,
1.012636661529541,
1.255888819694519,
1.5545355081558228,
0.7045579552650452,
1.4731323719024658,
-0.7444015145301819,
-2.162843942642212,
1.895064115524292,
-3.300611972808838,
-8.168574333190918,
10.7505207... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
3.0943429470062256,
3.7800099849700928,
-2.762976884841919,
2.1904029846191406,
4.350368976593018,
-2.563659906387329,
3.9488489627838135,
4.443596839904785,
-2.6383891105651855,
3.20880389213562,
2.5758700370788574,
-1.8361459970474243,
2.3578219413757324,
1.9112290143966675,
-1.9800510... | [
-1261522.875
] | [
0.5621562600135803,
-4.631679534912109,
1.9209399223327637,
-2.0190250873565674,
2.4647884368896484,
-0.6065249443054199,
1.5415045022964478,
2.256322145462036,
-0.5718657374382019,
1.5271987915039062,
8.951051712036133,
3.011198043823242,
-0.26230597496032715,
-3.260612964630127,
0.6790... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
1.8452450037002563,
5.581482887268066,
0.46710100769996643,
0.8131899833679199,
5.683804035186768,
0.14142799377441406,
2.483707904815674,
5.5733442306518555,
-0.41302499175071716,
2.1063079833984375,
6.441802978515625,
1.0768799781799316,
2.0420520305633545,
4.297961235046387,
1.2694180... | [
-1261530
] | [
0.3487096428871155,
-3.8282275199890137,
3.7841625213623047,
-1.8191988468170166,
1.0259486436843872,
-0.855099081993103,
1.1571727991104126,
0.4363192915916443,
-1.8256046772003174,
0.22181375324726105,
2.7929418087005615,
0.8572217226028442,
0.6534051895141602,
14.059568405151367,
1.79... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-1.2842600345611572,
-5.2003960609436035,
-1.621148943901062,
-2.2794010639190674,
-4.770960807800293,
-1.5370759963989258,
-1.3706090450286865,
-6.2833051681518555,
-1.6264090538024902,
-0.8512639999389648,
-4.88201379776001,
-2.566422939300537,
-0.3956489861011505,
-4.756464004516602,
... | [
-1261526.625
] | [
2.6660256385803223,
0.7059429883956909,
4.774499893188477,
-2.2192795276641846,
0.4090383052825928,
-0.43243929743766785,
-0.9804439544677734,
-2.6931798458099365,
-0.7158101797103882,
0.5180034041404724,
0.3431849181652069,
-2.11417293548584,
-5.791390895843506,
-11.54077434539795,
-5.3... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-2.9230289459228516,
-5.424302101135254,
0.1326500028371811,
-3.5767390727996826,
-5.152270793914795,
0.9578009843826294,
-1.918884038925171,
-5.5683441162109375,
0.5232909917831421,
-3.271186113357544,
-6.361790180206299,
-0.2918829917907715,
-2.943821907043457,
-4.3316330909729,
-0.933... | [
-1261531.75
] | [
0.03387179225683212,
3.0289876461029053,
-4.493728160858154,
-1.2298564910888672,
0.07891401648521423,
1.8251006603240967,
1.6596099138259888,
-1.102713942527771,
1.1414891481399536,
-0.4741102159023285,
-2.8356704711914062,
-0.2649551033973694,
-1.9473375082015991,
-13.458589553833008,
... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
8.327301979064941,
2.2440099716186523,
-0.8172490000724792,
8.884794235229492,
1.3024890422821045,
-0.5751529932022095,
8.815995216369629,
2.5672390460968018,
-1.9216020107269287,
6.813258171081543,
2.0866689682006836,
-0.9568290114402771,
6.356136798858643,
2.870897054672241,
-1.4604430... | [
-1260904
] | [
38.87171936035156,
-8.638092994689941,
-108.10543823242188,
-13.494009017944336,
20.215147018432617,
3.0444319248199463,
-30.46825408935547,
-31.715282440185547,
47.91628646850586,
5.727499961853027,
-59.038387298583984,
51.75349426269531,
-17.119672775268555,
49.13960266113281,
-8.17565... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.3090729713439941,
5.5570597648620605,
0.10346999764442444,
-0.2274869978427887,
5.508368968963623,
0.20065900683403015,
-1.7468669414520264,
5.479259014129639,
1.095697045326233,
-1.5789439678192139,
6.520155906677246,
-0.32064399123191833,
-1.8301620483398438,
4.432384014129639,
-0.7... | [
-1261523.125
] | [
-1.624230980873108,
-3.2983481884002686,
-4.148006916046143,
2.1636834144592285,
0.6278673410415649,
0.5652121305465698,
-0.7113325595855713,
0.33788785338401794,
2.142195224761963,
-0.061605773866176605,
2.9451727867126465,
-0.3982141315937042,
1.0195831060409546,
13.723404884338379,
0.... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-2.7371439933776855,
-0.17816700041294098,
2.6522839069366455,
-1.5610840320587158,
-0.12123999744653702,
2.7343859672546387,
-3.1341331005096436,
0.08498799800872803,
3.4880690574645996,
-3.1648569107055664,
0.8120689988136292,
1.4972590208053589,
-2.9934840202331543,
1.6669280529022217,
... | [
-1260765.625
] | [
133.98654174804688,
-14.773021697998047,
-187.98739624023438,
-46.414363861083984,
4.569519996643066,
4.91903829574585,
-66.40174865722656,
12.492623329162598,
123.40635681152344,
-150.83590698242188,
-205.53668212890625,
78.28821563720703,
39.312896728515625,
228.38723754882812,
66.5858... |
[H+:42].[H+:74].[H:44][C:12]1=[C-:13][C:14](=[C:15]([C:16]2=[C:11]1[C:9](=[O:10])[C:8](=[C:7]([N:6]2[C:5]([H:78])([H:79])[C:1]([H:2])([H:3])[H:4])[H:77])[C:45](=[O:46])/[N+:47](=[C:48](\[H:75])/[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]([C:62]([H:63])([H:64])[C-:57]([H:65])[C:58]([H:59])([H:60])[H:61])[C:54]([H... | [
-1.914046049118042,
-5.505268096923828,
1.002784013748169,
-2.780102014541626,
-5.280564785003662,
1.3472139835357666,
-1.4788910150527954,
-6.366736888885498,
1.3023639917373657,
-2.015486001968384,
-5.649034023284912,
-0.18473300337791443,
-0.8942149877548218,
-4.630880832672119,
1.105... | [
-1260720.75
] | [
31.304489135742188,
-86.69148254394531,
-191.4030303955078,
-125.24254608154297,
32.59999084472656,
61.56832504272461,
8.992639541625977,
-76.74005889892578,
30.104944229125977,
-10.401688575744629,
-3.1320676803588867,
50.159751892089844,
161.62762451171875,
181.80108642578125,
118.8299... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-7.995065212249756,
-2.869236946105957,
-0.6944829821586609,
-8.53335952758789,
-1.9253900051116943,
-0.757178008556366,
-8.385815620422363,
-3.536597967147827,
-1.4600189924240112,
-6.500415802001953,
-2.649923086166382,
-0.8928800225257874,
-5.9912109375,
-3.61334490776062,
-0.87091499... | [
-1261526.125
] | [
4.647115230560303,
-0.9817851185798645,
-1.4567621946334839,
-2.1479132175445557,
1.8383119106292725,
0.19739532470703125,
-2.54095721244812,
-1.1530117988586426,
-0.29095423221588135,
-0.6394445300102234,
5.9908127784729,
2.801051616668701,
1.700142502784729,
-0.23525859415531158,
-2.04... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.2755080461502075,
-4.164693832397461,
3.508945941925049,
-0.2269349992275238,
-3.9215660095214844,
3.6628260612487793,
-1.5663280487060547,
-4.920522212982178,
4.233036994934082,
-1.8652100563049316,
-3.2683138847351074,
3.683206081390381,
-1.4879579544067383,
-4.6940531730651855,
2.0... | [
-1261527.375
] | [
-1.7424039840698242,
-2.4403152465820312,
-4.674346446990967,
2.0183801651000977,
0.5439693331718445,
0.8128483295440674,
-0.677344560623169,
-1.2122232913970947,
2.6037344932556152,
-0.9905092120170593,
1.774092674255371,
1.1490771770477295,
-2.082292318344116,
-3.668182134628296,
13.43... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
0.8211050033569336,
5.499774932861328,
1.3981579542160034,
-0.022748000919818878,
5.519772052764893,
0.7131410241127014,
1.7324249744415283,
5.643661975860596,
0.8229179978370667,
0.7208589911460876,
6.32162618637085,
2.101646900177002,
0.8836249709129333,
4.173770904541016,
2.1520609855... | [
-1261531.5
] | [
-0.650082528591156,
-4.279210567474365,
3.45424222946167,
-1.5688459873199463,
0.8635433316230774,
-1.4971369504928589,
1.729573369026184,
0.859947919845581,
-1.2732670307159424,
-0.41440296173095703,
2.7103161811828613,
0.9847639203071594,
-1.8519026041030884,
13.55095100402832,
2.35496... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-0.8217170238494873,
-1.4687459468841553,
0.579226016998291,
-0.3554309904575348,
-2.4272639751434326,
0.364001989364624,
-0.7063819766044617,
-0.8267379999160767,
-0.2907400131225586,
-2.2978549003601074,
-1.6429640054702759,
0.9184650182723999,
-2.4003450870513916,
-2.385309934616089,
... | [
-1261527.75
] | [
-3.9542899131774902,
-1.0414212942123413,
2.9808826446533203,
3.15390682220459,
-1.9804041385650635,
-0.8874744176864624,
1.7200061082839966,
1.6701281070709229,
-3.4021964073181152,
-2.455122709274292,
1.1325740814208984,
-5.961372375488281,
-1.510400414466858,
0.7931696176528931,
2.037... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
1.3658790588378906,
3.610502004623413,
1.5126639604568481,
0.8260530233383179,
2.7037720680236816,
1.7756890058517456,
2.2587978839874268,
3.6692209243774414,
2.1290180683135986,
1.75832200050354,
3.585792064666748,
0.0414309985935688,
0.8638730049133301,
3.487950086593628,
-0.5771269798... | [
-1261521.75
] | [
0.2482433319091797,
3.15193247795105,
-5.564083576202393,
-2.2668344974517822,
-3.1839568614959717,
2.138385057449341,
1.1930391788482666,
0.15326736867427826,
2.627070188522339,
1.5264884233474731,
-7.034451484680176,
5.0696516036987305,
-0.6425288319587708,
1.3154680728912354,
-2.66504... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-1.88713800907135,
-5.204129219055176,
-0.9944469928741455,
-0.9483320116996765,
-5.2828168869018555,
-0.45221999287605286,
-1.951712965965271,
-6.025044918060303,
-1.7031320333480835,
-2.7034709453582764,
-5.295290946960449,
-0.2820659875869751,
-1.9832329750061035,
-3.871454954147339,
... | [
-1261530.875
] | [
0.12689708173274994,
4.186816215515137,
-3.4847095012664795,
1.7089838981628418,
-1.0529557466506958,
1.2074005603790283,
0.17488844692707062,
-2.685551404953003,
-1.0808699131011963,
-1.5035772323608398,
-0.643912672996521,
1.5223796367645264,
0.7127792239189148,
-13.650551795959473,
-2... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
8.692651748657227,
2.5824239253997803,
-1.0840849876403809,
9.64370346069336,
2.091881036758423,
-1.2795239686965942,
7.948657989501953,
2.15289306640625,
-1.749189019203186,
8.278545379638672,
2.3760910034179688,
0.3688960075378418,
9.100168228149414,
2.6758859157562256,
1.0235899686813... | [
-1261523.25
] | [
-1.8600966930389404,
2.5941293239593506,
4.665777683258057,
2.3421554565429688,
-1.0860377550125122,
-1.5063353776931763,
-1.0859001874923706,
-0.6445838809013367,
-3.0643038749694824,
2.08297061920166,
-7.531078338623047,
-5.533875942230225,
-1.461173415184021,
0.7433627247810364,
1.578... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-4.076364994049072,
-4.492720127105713,
-1.0422600507736206,
-4.237044811248779,
-5.459681034088135,
-1.5132139921188354,
-4.621370792388916,
-3.7469170093536377,
-1.614719033241272,
-4.4780192375183105,
-4.536972999572754,
-0.03320800140500069,
-2.5813028812408447,
-4.2144269943237305,
... | [
-1261531.5
] | [
5.560737133026123,
2.7495205402374268,
0.6473503708839417,
0.2014235556125641,
-0.9678220748901367,
-0.6078305244445801,
-2.316579580307007,
1.034660816192627,
-0.40966796875,
-2.1566953659057617,
-0.02440064027905464,
1.525517225265503,
-3.6510446071624756,
-10.203073501586914,
-5.98324... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-5.329147815704346,
-0.3823949992656708,
2.74349308013916,
-5.7803778648376465,
-1.3354729413986206,
2.4780490398406982,
-4.7701239585876465,
-0.5136139988899231,
3.667983055114746,
-4.427875995635986,
0.10545200109481812,
1.6157079935073853,
-3.6564431190490723,
-0.6392949819564819,
1.4... | [
-1261521.375
] | [
3.8654446601867676,
0.06883454322814941,
-4.266479969024658,
-1.8157671689987183,
-2.370694637298584,
1.3839693069458008,
0.0215060506016016,
-0.7922624349594116,
3.323838472366333,
-3.8922441005706787,
6.5748724937438965,
5.084258556365967,
1.8000668287277222,
-0.43709126114845276,
-2.4... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
2.546355962753296,
5.782299041748047,
0.8586660027503967,
3.223939895629883,
5.345369815826416,
1.5881919860839844,
1.5373289585113525,
5.74349308013916,
1.261152982711792,
2.8229129314422607,
6.8218607902526855,
0.7067229747772217,
2.6383659839630127,
5.021389961242676,
-0.4615469872951... | [
-1261530.375
] | [
-0.048857010900974274,
-1.7346736192703247,
-5.229220390319824,
1.276881456375122,
-0.4640129506587982,
1.7906383275985718,
-1.7692995071411133,
0.5460634827613831,
1.392755150794983,
0.3413279056549072,
2.8581831455230713,
0.5469967126846313,
1.3189092874526978,
13.01408576965332,
5.060... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-2.964124917984009,
-4.8116021156311035,
2.1285738945007324,
-3.576154947280884,
-5.647802829742432,
2.454616069793701,
-3.442117929458618,
-3.886320114135742,
2.4402759075164795,
-1.9950319528579712,
-4.879344940185547,
2.617047071456909,
-2.790990114212036,
-4.855771064758301,
0.612487... | [
-1261529.25
] | [
-0.5216865539550781,
-0.40279850363731384,
-5.502870082855225,
-1.6006900072097778,
-1.7264795303344727,
1.7718336582183838,
-0.9891479015350342,
1.5793867111206055,
1.342035174369812,
1.7123125791549683,
-0.2184792309999466,
1.458779215812683,
-6.761391639709473,
-6.806087493896484,
10.... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-1.4422310590744019,
-0.38152799010276794,
-1.981801986694336,
-1.459517002105713,
0.549098014831543,
-2.6055309772491455,
-1.0037089586257935,
-0.06664899736642838,
-1.0843720436096191,
-2.7657179832458496,
-1.1611100435256958,
-2.062005043029785,
-3.5651259422302246,
-0.6213160157203674,... | [
-1260820.125
] | [
40.09309387207031,
-21.494218826293945,
-130.99017333984375,
-15.119901657104492,
-6.9776482582092285,
13.33993911743164,
6.27957820892334,
-5.6147027015686035,
36.401329040527344,
40.399391174316406,
-54.191837310791016,
12.3676118850708,
-71.19910430908203,
72.3896713256836,
39.9695854... |
[H+:70].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N+:47](=[C:48]([H:74])[H:75])[H:76])[H:77])[C:5]([H:78])([H:79])[C:1]([H:2])([H:3])[H:4])[H:44])[S:19](=[O:20])(=[O:21])[N:22]([C:27]3([C:32]([C:31]([C:30]([C:29]([C:28]3([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])... | [
-4.0972371101379395,
-4.54645299911499,
0.7929459810256958,
-4.1637420654296875,
-5.622354984283447,
0.5746200084686279,
-4.736985206604004,
-3.926074981689453,
0.09776899963617325,
-4.222405910491943,
-4.34015417098999,
1.7340949773788452,
-2.710141897201538,
-4.406863212585449,
0.08886... | [
-1260891.5
] | [
17.3845157623291,
-57.149837493896484,
-218.93324279785156,
-33.65500259399414,
2.8494555950164795,
10.083634376525879,
-3.849254608154297,
-26.76023292541504,
26.778348922729492,
1.309518814086914,
30.684303283691406,
119.70416259765625,
-4.518836498260498,
113.86261749267578,
59.093360... |
[H+:42].[H+:69].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])/[N+:52](=[C:53](/[H:70])\[C:54]([H:67])([H:68])[C@:55]([H:66])([C-:60]([H:64])[H:65])[C:56]([H:57])([H:58])[H:59])/[C-:61]([H:6... | [
-1.0830310583114624,
-5.423662185668945,
0.676967978477478,
-1.9640220403671265,
-4.981297969818115,
0.48949599266052246,
-1.0818899869918823,
-6.301444053649902,
1.0458970069885254,
-0.6672670245170593,
-5.606204032897949,
-0.42976099252700806,
-0.17832599580287933,
-4.713459014892578,
... | [
-1260794.125
] | [
-36.97647476196289,
-45.060447692871094,
-225.9806671142578,
-78.39512634277344,
29.747333526611328,
-0.9877023696899414,
-21.492563247680664,
-148.22264099121094,
60.60986328125,
-21.4458065032959,
2.7091848850250244,
40.276424407958984,
92.3858871459961,
186.34854125976562,
173.7560272... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.154695987701416,
-5.513714790344238,
1.883165955543518,
-1.5246089696884155,
-6.511495113372803,
2.1018669605255127,
-1.5869749784469604,
-4.816022872924805,
2.595896005630493,
-0.07479199767112732,
-5.508117198944092,
2.0093469619750977,
-1.5159629583358765,
-5.12838077545166,
0.4509... | [
-1261528.875
] | [
-2.3251116275787354,
0.8194876909255981,
-4.915030002593994,
-0.7109732627868652,
-2.3703293800354004,
1.5524330139160156,
-0.6308805346488953,
0.8335492014884949,
2.0336830615997314,
2.153526782989502,
-0.23608392477035522,
0.7317333817481995,
-1.9933059215545654,
-10.340590476989746,
9... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-2.4137470722198486,
-4.539111137390137,
2.329019069671631,
-1.5786689519882202,
-4.3040571212768555,
2.984560012817383,
-2.8977670669555664,
-5.440845012664795,
2.6934099197387695,
-3.125602960586548,
-3.7185580730438232,
2.3718039989471436,
-1.9143660068511963,
-4.758059978485107,
0.90... | [
-1261528.625
] | [
0.8067128658294678,
-1.4687354564666748,
-5.2808308601379395,
1.3656306266784668,
0.42341992259025574,
1.7221879959106445,
-1.602912187576294,
-1.7782975435256958,
1.7727538347244263,
-1.6016825437545776,
1.460472583770752,
0.8282841444015503,
-7.256454944610596,
-6.331781387329102,
10.0... |
[H+:60].[H+:70].[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N+:8]3=[C:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])[H:78])[H:73])[C-:69]([... | [
3.527024030685425,
0.49010300636291504,
-2.3426480293273926,
3.7314939498901367,
1.0767710208892822,
-3.3363780975341797,
2.626650094985962,
0.17094500362873077,
-2.428992986679077,
4.566506862640381,
-0.6647019982337952,
-2.4502649307250977,
4.470129013061523,
-1.336771011352539,
-3.530... | [
-1260711
] | [
151.67860412597656,
-10.425848960876465,
-146.3671875,
-17.342195510864258,
-19.384897232055664,
24.616174697875977,
-140.94723510742188,
-39.438568115234375,
5.834864616394043,
-162.80677795410156,
-82.19876861572266,
-34.50373458862305,
7.252041339874268,
54.222686767578125,
66.8226394... |
[H+:68].[H+:78].[H:67][C:35]1=[C:34]=[C:33]2[C:38](=[C:39]([C:30](=[C:31]([N:32]2[C:69]([H:70])([H:71])[H:72])[H:73])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C-:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])[C:4]([H... | [
-9.541788101196289,
-2.156532049179077,
-1.3132230043411255,
-10.041984558105469,
-1.274893045425415,
-1.5573190450668335,
-8.953628540039062,
-2.322957992553711,
-2.3673129081726074,
-8.495077133178711,
-1.9626179933547974,
-0.3363899886608124,
-9.030165672302246,
-1.8661940097808838,
0... | [
-1260874.25
] | [
191.5518341064453,
182.04954528808594,
-140.2593536376953,
-31.39632797241211,
30.760950088500977,
0.5190706253051758,
-26.355907440185547,
8.112122535705566,
44.337100982666016,
-27.30034065246582,
-136.88238525390625,
3.9461395740509033,
-63.15907287597656,
23.00014305114746,
122.49633... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-5.648181915283203,
-3.9405369758605957,
0.7671890258789062,
-6.050414085388184,
-4.948328971862793,
0.6927940249443054,
-4.714921951293945,
-3.982800006866455,
1.3240890502929688,
-5.41563606262207,
-3.3514339923858643,
-0.618133008480072,
-4.661962032318115,
-3.938981056213379,
-1.1466... | [
-1261523.25
] | [
-1.6106094121932983,
-0.5799151062965393,
-5.962292671203613,
-0.4241693615913391,
-2.6494858264923096,
1.6576272249221802,
2.524075746536255,
-0.3912818133831024,
2.901503562927246,
3.000364303588867,
3.8477580547332764,
6.757491111755371,
-0.7142140865325928,
0.021043580025434494,
-2.4... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
0.1396390050649643,
-4.576418876647949,
1.338284969329834,
1.1564810276031494,
-4.245786190032959,
1.5341229438781738,
0.13717499375343323,
-5.657895088195801,
1.2351549863815308,
-0.4792400002479553,
-4.307497978210449,
2.190896987915039,
-0.41091299057006836,
-3.9325289726257324,
0.068... | [
-1261523.375
] | [
-1.4371616840362549,
1.3777213096618652,
-5.202460289001465,
2.1285629272460938,
0.11250002682209015,
0.9896352291107178,
0.5738733410835266,
-2.834949493408203,
0.6150403022766113,
-0.9803360104560852,
0.18372517824172974,
2.031460762023926,
3.418398380279541,
-12.513930320739746,
5.270... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
1.6736520528793335,
4.308982849121094,
2.0157060623168945,
1.7921359539031982,
5.239074230194092,
2.5644009113311768,
1.0808789730072021,
4.500007152557373,
1.1247040033340454,
2.656430959701538,
3.962641954421997,
1.7051520347595215,
1.005295991897583,
3.2624030113220215,
2.903738021850... | [
-1261531
] | [
-2.9038445949554443,
-2.7917096614837646,
3.676365375518799,
0.4904235601425171,
2.8758935928344727,
0.5752714276313782,
-0.6819965243339539,
1.0745946168899536,
-1.974869966506958,
2.157808780670166,
-0.44303104281425476,
-0.9653662443161011,
3.8420021533966064,
13.683492660522461,
0.34... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-2.313894033432007,
-5.259035110473633,
1.0468289852142334,
-2.660449981689453,
-6.262908935546875,
0.8179849982261658,
-2.7911388874053955,
-4.927989959716797,
1.966048002243042,
-1.2393840551376343,
-5.288678169250488,
1.2089109420776367,
-2.669271945953369,
-4.313403129577637,
-0.0976... | [
-1261531
] | [
-1.1619658470153809,
2.4686267375946045,
-4.753078937530518,
-0.3081308603286743,
-2.9226479530334473,
0.17309430241584778,
-0.7997710704803467,
0.2552420496940613,
2.0388023853302,
2.023564577102661,
-0.7484688758850098,
0.8337650299072266,
-0.5414755344390869,
-13.413415908813477,
3.16... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
1.6300770044326782,
5.378611087799072,
2.0573699474334717,
0.9200839996337891,
5.918601036071777,
1.4356600046157837,
2.517746925354004,
5.172904968261719,
1.4646639823913574,
1.9081089496612549,
6.010788917541504,
2.8960020542144775,
1.0006730556488037,
4.085268020629883,
2.568510055541... | [
-1261526.25
] | [
-1.4078636169433594,
-4.536759376525879,
2.754617214202881,
-1.1214854717254639,
1.5030317306518555,
-1.247810959815979,
1.9516645669937134,
0.41948774456977844,
-1.1676222085952759,
1.2226016521453857,
2.2269694805145264,
1.464863657951355,
6.080681800842285,
11.620233535766602,
4.71578... |
[H+:42].[H+:79].[H:78]/[C-:5]=[N+:6]/1\[c:16]2[c:15]([c:14]([c:13]([c:12]([c:11]2[C:9](=[O:10])/[C:8](=[C:45](\[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H... | [
0.6737800240516663,
5.206952095031738,
1.519368052482605,
1.0092519521713257,
6.25567102432251,
1.3539750576019287,
1.3108700513839722,
4.887216091156006,
2.2645649909973145,
-0.38949599862098694,
5.062868118286133,
1.5778100490570068,
1.078889012336731,
4.309082984924316,
0.006967999972... | [
-1260846.5
] | [
20.947839736938477,
11.908835411071777,
-118.99441528320312,
-19.187402725219727,
-11.064602851867676,
-1.7024418115615845,
17.585397720336914,
-31.871606826782227,
41.335105895996094,
-5.955226421356201,
3.3082380294799805,
16.231779098510742,
68.2331771850586,
131.31394958496094,
79.14... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-0.895576000213623,
-5.5163421630859375,
1.3056440353393555,
-0.9154760241508484,
-6.302405834197998,
2.055253028869629,
0.05419100075960159,
-5.559062957763672,
0.7785890102386475,
-1.693552017211914,
-5.6988630294799805,
0.5899900197982788,
-1.0915559530258179,
-4.157687187194824,
1.97... | [
-1261528
] | [
-0.06517035514116287,
4.34832763671875,
3.2805123329162598,
0.29853755235671997,
-2.6603004932403564,
1.195235252380371,
1.7656744718551636,
-0.9443783760070801,
-1.132718801498413,
-1.4460245370864868,
-0.8417242169380188,
-1.4949657917022705,
1.5173208713531494,
-13.53575325012207,
3.5... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-0.44446200132369995,
-2.5413830280303955,
-4.033753871917725,
-0.3383280038833618,
-3.0729289054870605,
-4.975220203399658,
0.44720399379730225,
-1.9417519569396973,
-3.8685638904571533,
-1.2993719577789307,
-1.873458981513977,
-4.107179164886475,
-0.6543620228767395,
-3.5377469062805176,... | [
-1261532.125
] | [
-0.016983328387141228,
-4.21574068069458,
3.517793893814087,
0.601412832736969,
-0.5071401000022888,
-2.8475868701934814,
1.7083839178085327,
1.5225136280059814,
-0.386456698179245,
-1.5549683570861816,
1.5727674961090088,
-0.5215051174163818,
2.661020278930664,
0.39598357677459717,
-13.... |
[H+:16].[H+:68].[H+:71].[H:15][C-:11]1[C:12]([C@:7]([N:8]([C:9]([C:10]1([H:17])[H:18])([H:19])[H:20])[C:21]([H:22])([H:77])[C:23]([H:24])([H:25])[C:26]([H:75])([H:76])[N:27]([H:74])[C:28](=[O:29])[C:30]2=[C:31]([N:32]([C:33]3=[C-:34][C:35](=[C:36]([C:37](=[C:38]3[C:39]2=[O:40])[H:41])[S:42](=[O:43])(=[O:44])/[N+:45](=[... | [
-3.854712963104248,
-0.7977439761161804,
3.5848960876464844,
-2.7455499172210693,
-0.5990579724311829,
3.1387479305267334,
-3.986082077026367,
0.009247000329196453,
4.256412029266357,
-4.8563079833984375,
-0.7259470224380493,
2.333936929702759,
-5.887333869934082,
-1.0654369592666626,
2.... | [
-1260821.75
] | [
30.74445152282715,
147.384765625,
-141.64279174804688,
-53.16653060913086,
2.860944986343384,
12.21945571899414,
-11.230706214904785,
-0.6156213879585266,
29.322607040405273,
-38.252342224121094,
-60.719642639160156,
95.59583282470703,
4.286972999572754,
27.86091423034668,
30.75226402282... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-5.047234058380127,
-2.446263074874878,
2.8488330841064453,
-5.846260070800781,
-1.724931001663208,
2.6897308826446533,
-5.468931198120117,
-3.3206019401550293,
3.3406848907470703,
-4.407793998718262,
-2.839128017425537,
1.5226939916610718,
-3.6401009559631348,
-3.591852903366089,
1.7034... | [
-1261526.75
] | [
2.2214128971099854,
-2.9689080715179443,
-3.408766984939575,
-2.0518510341644287,
2.035371780395508,
0.6316299438476562,
-1.1018719673156738,
-0.30356425046920776,
2.6067049503326416,
-1.1243267059326172,
5.742446422576904,
-2.2626450061798096,
-0.3384380638599396,
-2.0965588092803955,
-... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-3.2177441120147705,
-5.501502990722656,
0.7024469971656799,
-3.7873640060424805,
-6.226961135864258,
1.2764019966125488,
-2.553330898284912,
-6.036550998687744,
0.028271999210119247,
-3.906527042388916,
-4.9084038734436035,
0.10619699954986572,
-2.40605092048645,
-4.616238117218018,
1.6... | [
-1261530.875
] | [
1.9908547401428223,
2.9601306915283203,
4.134117126464844,
-1.995290994644165,
-2.0675179958343506,
0.5969292521476746,
0.934212327003479,
-1.3333170413970947,
-1.5054887533187866,
-1.7467416524887085,
0.42033204436302185,
-1.4129081964492798,
-9.534479141235352,
-10.057393074035645,
0.5... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.7460169792175293,
-5.399953842163086,
-2.1808528900146484,
-0.9040240049362183,
-5.21491813659668,
-2.84355092048645,
-2.498171091079712,
-4.6355509757995605,
-2.35917592048645,
-2.1704490184783936,
-6.3704938888549805,
-2.4218320846557617,
-1.2816569805145264,
-5.383008003234863,
-0.... | [
-1261528.5
] | [
0.7245473265647888,
-0.592481255531311,
5.45933723449707,
1.3779703378677368,
0.24333521723747253,
-1.7198033332824707,
-1.6051546335220337,
1.2074860334396362,
-1.094663381576538,
-1.4443893432617188,
-2.109509229660034,
-1.505942940711975,
-6.674133777618408,
-8.207490921020508,
-9.187... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
1.6305489540100098,
3.464586019515991,
-0.280254989862442,
1.604464054107666,
3.913088083267212,
-1.2706910371780396,
1.0478019714355469,
2.5461010932922363,
-0.3053880035877228,
3.063309907913208,
3.1733169555664062,
0.14930599927902222,
3.615556001663208,
4.110567092895508,
0.226126998... | [
-1261523.625
] | [
4.640438079833984,
0.9483757615089417,
2.438354015350342,
-1.8239623308181763,
1.411680817604065,
-2.8714277744293213,
-2.5173497200012207,
-2.405143976211548,
-0.5550069212913513,
-0.5433799624443054,
-5.017455577850342,
-4.1833038330078125,
1.2208276987075806,
0.34746453166007996,
2.54... |
[H+:70].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C-:53]([C:54]([C@@:55]([C:60]([C:61]3([H:62])[H:63])([H:64])[H:65])([H:66])[C:56]([H:57])([H:58])[H:59])([H:67])[H:68])[H:69])[H... | [
0.07621099799871445,
5.238558769226074,
0.7911589741706848,
1.143928050994873,
5.2113118171691895,
0.20316800475120544,
0.12926000356674194,
6.2173991203308105,
1.302495002746582,
-0.696923017501831,
5.264181137084961,
-0.07778800278902054,
-0.14527900516986847,
3.8129029273986816,
1.410... | [
-1260821.625
] | [
30.693470001220703,
-24.717025756835938,
-136.94215393066406,
-56.0753173828125,
1.859194278717041,
27.70704460144043,
-13.254253387451172,
-27.48084831237793,
15.329788208007812,
27.5554141998291,
16.191205978393555,
28.191682815551758,
7.049659729003906,
271.7912902832031,
225.15292358... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-2.8475899696350098,
-4.49867582321167,
-1.3651779890060425,
-2.049091100692749,
-4.969369888305664,
-0.7565690279006958,
-3.6706879138946533,
-4.9715142250061035,
-1.4483850002288818,
-3.090414047241211,
-3.0675909519195557,
-1.1316189765930176,
-2.186211109161377,
-2.653909921646118,
-... | [
-1260691.375
] | [
178.29229736328125,
53.17823028564453,
-96.29959106445312,
-17.49737548828125,
5.2891459465026855,
-4.077885627746582,
-127.34832763671875,
-93.2632064819336,
-10.723235130310059,
-102.46546936035156,
-47.42049789428711,
54.51256561279297,
59.964500427246094,
61.021392822265625,
8.232509... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-0.8619809746742249,
-5.6383490562438965,
1.2688430547714233,
-0.8892890214920044,
-6.432808876037598,
2.009334087371826,
0.10881099849939346,
-5.64877986907959,
0.7798290252685547,
-1.6252110004425049,
-5.835287094116211,
0.5198929905891418,
-1.1223939657211304,
-4.292689800262451,
1.94... | [
-1261526.875
] | [
-0.4157927334308624,
4.291045188903809,
3.327751874923706,
0.3463510572910309,
-2.6452276706695557,
1.1863617897033691,
1.8460161685943604,
-0.9203999042510986,
-1.0451648235321045,
-1.3415205478668213,
-0.8433749079704285,
-1.542837381362915,
1.8302922248840332,
-13.189699172973633,
3.5... |
[H+:42].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H... | [
0.4773409962654114,
5.334792137145996,
-1.309272050857544,
-0.47369399666786194,
5.202682018280029,
-1.6347689628601074,
1.1717989444732666,
5.02002477645874,
-2.242182970046997,
0.6989560127258301,
6.362846851348877,
-1.3295799493789673,
0.8069790005683899,
4.441103935241699,
-0.2460670... | [
-1260840.25
] | [
75.54678344726562,
-40.6258544921875,
-143.9889678955078,
-71.2737808227539,
-4.929014682769775,
-25.946683883666992,
-38.268184661865234,
10.510041236877441,
30.834741592407227,
7.538579940795898,
29.049968719482422,
30.97891616821289,
57.48046875,
130.79660034179688,
129.2224578857422,... |
[H+:74].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N+:6](=[C:5]([H:78])[H:79])[C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C-:48]([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H... | [
-2.0348899364471436,
-4.747346878051758,
2.084172010421753,
-2.9000420570373535,
-4.3093438148498535,
2.20871901512146,
-1.170179009437561,
-4.123391151428223,
2.5424749851226807,
-2.0481889247894287,
-5.816245079040527,
2.2983529567718506,
-1.7682709693908691,
-4.854856014251709,
0.3499... | [
-1260749.125
] | [
132.03208923339844,
-72.8467788696289,
-83.90450286865234,
-104.14974975585938,
49.73487091064453,
16.989959716796875,
-34.5974006652832,
-33.10661697387695,
-21.15133285522461,
1.640425682067871,
6.838289737701416,
25.338289260864258,
142.89378356933594,
205.8446044921875,
298.042297363... |
[H+:13].[H+:41].[H:14][C-:12]1[C@:7]([N:8]([C:9]([C:10]([C:11]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[C:21]([H:22])([H:77])[C:23]([H:24])([H:25])[C:26]([H:75])([H:76])[N:27]([H:74])[C:28](=[O:29])[C:30]2=[C:31]([N:32]([C:33]3=[C:34]([C:35](=[C:36]([C-:37]=[C:38]3[C:39]2=[O:40])[S:42](=[O:43])(=[O:44])/[N+:45](=[... | [
-5.389954090118408,
-4.33532190322876,
0.3907270133495331,
-4.307829856872559,
-4.815845966339111,
0.2719219923019409,
-5.567080974578857,
-4.116988182067871,
1.3215030431747437,
-5.365433216094971,
-3.02508807182312,
-0.440760999917984,
-5.156953811645508,
-3.331552028656006,
-1.6176530... | [
-1260799.5
] | [
93.83705139160156,
-42.88462448120117,
-188.57656860351562,
-46.51420593261719,
22.340620040893555,
15.879117012023926,
-42.25621032714844,
6.8975911140441895,
117.63973999023438,
-67.075439453125,
-28.742521286010742,
13.873828887939453,
-2.798428535461426,
35.089473724365234,
74.631759... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
3.1002259254455566,
0.7688030004501343,
1.4412970542907715,
3.8131558895111084,
0.051798999309539795,
1.0453660488128662,
3.423712968826294,
1.0605180263519287,
2.436577081680298,
2.98978590965271,
1.9780819416046143,
0.5190820097923279,
2.5001139640808105,
1.6713769435882568,
-0.4066109... | [
-1261525.5
] | [
-2.68131685256958,
3.761338949203491,
-3.638573169708252,
2.0922176837921143,
-3.9143738746643066,
0.06533162295818329,
1.4336943626403809,
-1.3636704683303833,
3.0547258853912354,
3.653804063796997,
-1.8137630224227905,
-3.2807576656341553,
-1.064547061920166,
1.2879759073257446,
0.3329... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-0.2485319972038269,
-4.665694236755371,
-0.18626199662685394,
-1.1666719913482666,
-4.303572177886963,
-0.3166930079460144,
-0.15972800552845,
-5.613347053527832,
0.0213019996881485,
0.18080799281597137,
-4.650341033935547,
-1.2974679470062256,
0.5703799724578857,
-4.018075942993164,
0.... | [
-1260673.5
] | [
-35.41918182373047,
-64.77297973632812,
-245.8360595703125,
-90.24249267578125,
26.580463409423828,
2.252037763595581,
-10.620780944824219,
-126.00984954833984,
27.17751693725586,
-19.763721466064453,
-0.47039979696273804,
38.353145599365234,
175.29934692382812,
188.2666778564453,
254.82... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
2.1263680458068848,
3.8583309650421143,
-0.5514799952507019,
2.3689730167388916,
4.703919887542725,
0.08886700123548508,
2.5495240688323975,
4.04201602935791,
-1.5364420413970947,
2.6606709957122803,
2.5526719093322754,
0.025349000468850136,
2.2078089714050293,
2.382817029953003,
1.00288... | [
-1261520.625
] | [
0.5691111087799072,
-3.884050130844116,
4.577622413635254,
-0.3182874023914337,
3.489927053451538,
0.33294060826301575,
0.6292950510978699,
1.3753697872161865,
-3.026685953140259,
4.413017749786377,
4.059289455413818,
-3.9581828117370605,
-1.2993278503417969,
-1.9999630451202393,
1.58299... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
5.313868045806885,
1.2102279663085938,
3.289799928665161,
4.479992866516113,
0.8762609958648682,
3.9027860164642334,
5.894783020019531,
0.3375450074672699,
2.998650074005127,
4.824332237243652,
1.9598419666290283,
2.0568950176239014,
4.25129508972168,
2.8332369327545166,
2.37033009529113... | [
-1261528.125
] | [
-1.3759934902191162,
3.955289363861084,
-2.938915252685547,
-1.1371632814407349,
-1.6777185201644897,
2.692371129989624,
1.6227996349334717,
-2.663591146469116,
0.32169902324676514,
-1.5977953672409058,
-6.0153889656066895,
-2.5591938495635986,
1.0102317333221436,
2.523203134536743,
-1.1... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
2.287475109100342,
0.8201360106468201,
1.1494170427322388,
3.0600180625915527,
-0.03806399926543236,
0.9628589749336243,
2.5214500427246094,
1.3334510326385498,
2.031035900115967,
2.584059000015259,
1.8228340148925781,
-0.043480001389980316,
2.1808369159698486,
1.3070060014724731,
-1.125... | [
-1260796.375
] | [
140.95361328125,
-11.928564071655273,
-60.9685173034668,
-34.11947250366211,
27.878080368041992,
19.58811378479004,
-13.799100875854492,
5.069836616516113,
35.5585823059082,
-138.13645935058594,
-54.99606704711914,
-7.141744613647461,
20.808422088623047,
42.12227249145508,
73.17114257812... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-0.2559869885444641,
-5.416215896606445,
-1.912551999092102,
-0.12238200008869171,
-6.461792945861816,
-2.1754519939422607,
0.6542279720306396,
-4.874773979187012,
-2.1576449871063232,
-1.0689430236816406,
-5.009419918060303,
-2.5091850757598877,
-0.5836319923400879,
-5.2922468185424805,
... | [
-1261528.375
] | [
-0.3972227871417999,
-0.40772202610969543,
5.584599494934082,
0.707393229007721,
-2.397691011428833,
-1.6276057958602905,
1.834281325340271,
0.7604919075965881,
-1.2463310956954956,
-1.434657335281372,
0.6292737126350403,
-1.6294710636138916,
3.3403725624084473,
-9.449104309082031,
-9.81... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
3.192718029022217,
2.495745897293091,
-2.4774329662323,
3.9118549823760986,
1.6877039670944214,
-2.56227707862854,
2.219046115875244,
2.0569119453430176,
-2.290337085723877,
3.583807945251465,
3.464975118637085,
-1.3674969673156738,
4.597379207611084,
3.8334529399871826,
-1.5454469919204... | [
-1261528.75
] | [
0.1294133961200714,
5.4760518074035645,
3.325202226638794,
1.6169524192810059,
-3.9966461658477783,
-1.6654939651489258,
-2.8389267921447754,
-2.681846857070923,
-0.9452701210975647,
3.557476043701172,
-3.644202470779419,
2.4499928951263428,
-0.8402454853057861,
1.5807907581329346,
-0.04... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
9.094562530517578,
1.9482500553131104,
1.641618013381958,
10.057280540466309,
2.4483799934387207,
1.7180180549621582,
8.673837661743164,
1.8572529554367065,
2.640773057937622,
8.153548240661621,
2.7294719219207764,
0.7340620160102844,
7.961413860321045,
3.715346097946167,
1.1623589992523... | [
-1261519
] | [
-0.7819671630859375,
4.361912250518799,
-4.1404852867126465,
2.7018327713012695,
-0.10545150935649872,
1.695197582244873,
-0.4097355604171753,
-0.8198730945587158,
3.5697779655456543,
-3.466014862060547,
-6.159530162811279,
5.393826961517334,
-0.06966342777013779,
2.013650894165039,
-1.9... |
[H+:13].[H+:41].[H:14][C-:12]1[C@:7]([N:8]([C:9]([C:10]([C:11]1([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[C:21]([H:22])([H:77])[C:23]([H:24])([H:25])[C:26]([H:75])([H:76])[N:27]([H:74])[C:28](=[O:29])[C:30]2=[C:31]([N:32]([C:33]3=[C:34]([C:35](=[C:36]([C-:37]=[C:38]3[C:39]2=[O:40])[S:42](=[O:43])(=[O:44])/[N+:45](=[... | [
-5.120489120483398,
-4.442241191864014,
0.4790869951248169,
-4.038981914520264,
-4.894580841064453,
0.22377200424671173,
-5.173289775848389,
-4.273396968841553,
1.440906047821045,
-5.212809085845947,
-3.104388952255249,
-0.2915090024471283,
-5.124528884887695,
-3.3617138862609863,
-1.494... | [
-1260801.75
] | [
86.33838653564453,
-26.16261100769043,
-180.42208862304688,
-46.4677734375,
22.861726760864258,
21.274049758911133,
-27.497920989990234,
-0.47711628675460815,
114.13184356689453,
-75.51966857910156,
-31.847288131713867,
14.254881858825684,
3.631178379058838,
32.18790054321289,
75.2253036... |
[H+:42].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N+:6](=[C:5]([H:78])[H:79])[C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N+:52](=[C:61]([H:62])[H:63])[C:53]([H:69])([H:70])[C:54]([H:67])([H:68])[C@:55]([H:66])([C-:60]([H:64])[H:65])[C... | [
1.183472990989685,
4.81186580657959,
1.4495769739151,
0.39931100606918335,
4.531012058258057,
1.9285459518432617,
1.5201480388641357,
5.947804927825928,
1.5254420042037964,
2.019763946533203,
4.1737799644470215,
1.6901969909667969,
0.9426199793815613,
4.410356044769287,
-0.28231799602508... | [
-1260794
] | [
126.927490234375,
71.69206237792969,
-150.2301483154297,
-119.06890869140625,
-29.603801727294922,
74.60704803466797,
-23.712446212768555,
-57.4898681640625,
1.2549341917037964,
7.718860149383545,
-1.3024181127548218,
6.693772315979004,
9.025510787963867,
180.61196899414062,
95.795356750... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
0.1948069930076599,
4.742572784423828,
1.2732980251312256,
1.1848039627075195,
4.328197956085205,
1.0998849868774414,
0.28651100397109985,
5.602651119232178,
1.9306399822235107,
-0.21024799346923828,
5.075275897979736,
0.32061299681663513,
-0.731561005115509,
3.704838991165161,
1.9021830... | [
-1261532.375
] | [
-2.9390017986297607,
-3.3226990699768066,
3.203394651412964,
2.2782480716705322,
-0.07008795440196991,
-0.5237617492675781,
1.0380676984786987,
2.5040900707244873,
1.1407301425933838,
-0.45058947801589966,
1.0011875629425049,
-1.9169081449508667,
5.946689605712891,
12.18016242980957,
3.1... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-1.5551120042800903,
-4.241436004638672,
-3.3009190559387207,
-1.9468469619750977,
-4.99453592300415,
-3.978790044784546,
-0.5127289891242981,
-4.05833101272583,
-3.5504369735717773,
-2.1105470657348633,
-3.3181779384613037,
-3.445605993270874,
-1.670058012008667,
-4.730648994445801,
-1.... | [
-1261530.875
] | [
-1.47811758518219,
-2.1843819618225098,
4.879492282867432,
-0.9728914499282837,
-1.255541443824768,
-2.509239912033081,
1.9565963745117188,
0.4437271058559418,
-1.0016108751296997,
-0.9663338661193848,
1.8068722486495972,
-1.0438510179519653,
-3.4211044311523438,
-3.7204222679138184,
-13... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
0.06967099756002426,
5.5793538093566895,
0.30326399207115173,
0.09415999799966812,
6.62319278717041,
0.003083999967202544,
0.465923011302948,
5.4986982345581055,
1.3126569986343384,
-0.9638869762420654,
5.242412090301514,
0.31185999512672424,
0.9104689955711365,
4.742585182189941,
-0.657... | [
-1261526.875
] | [
2.7178425788879395,
-2.253727674484253,
-4.25937557220459,
-0.7196581959724426,
2.8421285152435303,
-0.12028376013040543,
0.459028959274292,
0.20153029263019562,
2.1170296669006348,
-2.2759711742401123,
-0.019905192777514458,
0.4531330466270447,
-4.546550273895264,
12.763225555419922,
1.... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
1.0373519659042358,
0.5161970257759094,
-1.5521800518035889,
1.0308810472488403,
1.0194710493087769,
-2.5171151161193848,
1.6477030515670776,
-0.3812969923019409,
-1.6424189805984497,
1.5909090042114258,
1.427077054977417,
-0.46178001165390015,
0.9629719853401184,
2.3143489360809326,
-0.... | [
-1261526.875
] | [
0.17057205736637115,
3.920452356338501,
3.1255385875701904,
-0.8263121247291565,
-0.06931360810995102,
-3.4519498348236084,
1.124266266822815,
-2.7249786853790283,
-1.0977121591567993,
5.69064474105835,
-2.078360080718994,
-0.4444813132286072,
-1.5255504846572876,
1.1040207147598267,
2.0... |
[H+:71].[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1... | [
-7.894165992736816,
-0.2996459901332855,
-0.005526000168174505,
-8.346932411193848,
-0.9404860138893127,
-0.7850729823112488,
-7.8452348709106445,
-0.6534500122070312,
0.874055027961731,
-6.4371337890625,
-0.1846809983253479,
-0.5539270043373108,
-6.437398910522461,
0.16814999282360077,
... | [
-1260835.125
] | [
11.925671577453613,
87.52506256103516,
-224.3365936279297,
-15.018342971801758,
-0.12775087356567383,
21.714092254638672,
-8.340518951416016,
-50.497196197509766,
151.3435821533203,
-47.251365661621094,
-48.3488655090332,
23.75942611694336,
6.824070453643799,
-1.0433884859085083,
50.0667... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
6.453944206237793,
2.892807960510254,
2.6691789627075195,
7.288804054260254,
3.581480026245117,
2.5762178897857666,
5.551999092102051,
3.388756036758423,
2.316030979156494,
6.69412899017334,
1.601639986038208,
1.8918310403823853,
7.6697468757629395,
1.1893949508666992,
2.1554620265960693... | [
-1261525
] | [
1.6569916009902954,
-4.97666072845459,
-1.570944905281067,
0.852426290512085,
2.597421169281006,
0.19525255262851715,
-2.3022170066833496,
2.7093958854675293,
-0.060161445289850235,
-3.9129581451416016,
3.443580389022827,
-4.765634536743164,
0.6561384797096252,
-2.975630521774292,
0.0194... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-0.9353569746017456,
-6.3159990310668945,
-0.18940700590610504,
-0.07414200156927109,
-6.521383762359619,
0.4417420029640198,
-1.2764790058135986,
-7.250647068023682,
-0.6256269812583923,
-1.728255033493042,
-5.910459041595459,
0.4339059889316559,
-0.5521240234375,
-5.335916042327881,
-1... | [
-1261524
] | [
0.4437662363052368,
2.9456210136413574,
-4.607865810394287,
1.471919298171997,
-0.7681416869163513,
1.491251826286316,
-1.2184181213378906,
-2.6835663318634033,
-0.1826840341091156,
-1.6482152938842773,
0.012378785759210587,
1.5910634994506836,
-5.507140159606934,
-12.640080451965332,
1.... |
[H+:15].[H+:41].[H+:70].[H:67][C:35]1=[C:36]([C-:37]=[C:38]2[C:33](=[C:34]1[H:68])[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]([C-:7]([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])([H:3])[H:79])[C:9]([H:19])([H:20])[C:10]([H:17])([H:18... | [
-2.144212007522583,
-1.3210220336914062,
-2.154841899871826,
-1.5605789422988892,
-1.8944640159606934,
-3.038999080657959,
-2.0872280597686768,
-0.18701599538326263,
-2.573765993118286,
-3.5292229652404785,
-1.9116289615631104,
-1.980362057685852,
-4.151584148406982,
-2.045862913131714,
... | [
-1260884.5
] | [
-7.692873954772949,
27.12360191345215,
-154.77792358398438,
-34.84254837036133,
25.947803497314453,
32.77690887451172,
-16.960100173950195,
-53.8990592956543,
18.722126007080078,
-48.53417205810547,
-39.97706604003906,
18.18663215637207,
36.745323181152344,
20.318767547607422,
56.1634407... |
[H+:65].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C-:60]([C@:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])[H:64])([H:62])[H:63])[H:... | [
-0.8761339783668518,
-5.628425121307373,
-0.25957000255584717,
-0.2392989993095398,
-5.752686977386475,
0.5922830104827881,
-1.0044740438461304,
-6.524778842926025,
-0.759020984172821,
-1.799576997756958,
-5.129576206207275,
-0.17558200657367706,
-0.03665599972009659,
-5.046682834625244,
... | [
-1260722.75
] | [
54.42555618286133,
-15.003623008728027,
-81.86543273925781,
0.27977195382118225,
4.895190238952637,
10.740096092224121,
-29.029788970947266,
-67.15037536621094,
6.532761573791504,
-18.18838119506836,
17.459474563598633,
10.407649993896484,
58.762596130371094,
82.80377960205078,
123.28359... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:49])([H:75])[C:50]([H:73])([H:74])[C:51]([H:71])([H:72])[N:52]3[C:61]([C:60]([C:55]([C:54]([C:53]3([H:69])[H:70])([H:67])[H:68])([H:66])[C:56]([H:57])([H:58])[H:59])([H:64])[H:65])([H:62])[H:63])[H:77... | [
-1.891922950744629,
-5.088062763214111,
-0.7170180082321167,
-1.1850290298461914,
-4.778299808502197,
-1.4825739860534668,
-2.862592935562134,
-4.659000873565674,
-0.9534270167350769,
-1.9768929481506348,
-6.170997142791748,
-0.7364339828491211,
-1.4387520551681519,
-4.626661777496338,
0... | [
-1261529
] | [
2.415282726287842,
0.6684247851371765,
5.005763053894043,
1.0267964601516724,
0.1801760196685791,
-2.0976948738098145,
-2.0691888332366943,
0.5886498689651489,
-0.9116687178611755,
-0.3899703025817871,
-2.7215707302093506,
-1.092661738395691,
-2.4654855728149414,
-11.519495010375977,
-7.... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-1.4756979942321777,
-5.284444808959961,
-2.068192958831787,
-2.2501320838928223,
-4.538090229034424,
-2.2263779640197754,
-1.8713840246200562,
-6.26043176651001,
-2.3346810340881348,
-0.6398680210113525,
-5.057078838348389,
-2.7254579067230225,
-1.0105379819869995,
-5.2916998863220215,
... | [
-1261530.625
] | [
0.7032310366630554,
-0.6690200567245483,
5.480952739715576,
-1.7054312229156494,
1.258530855178833,
-1.058095097541809,
-1.4018218517303467,
-2.139528274536133,
-1.594596028327942,
1.3898379802703857,
0.3175996243953705,
-1.7516580820083618,
-6.337561130523682,
-7.9660325050354,
-9.37072... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-0.9916650056838989,
-3.5338430404663086,
-1.1520570516586304,
-1.578645944595337,
-3.8494999408721924,
-2.0115880966186523,
-0.020956000313162804,
-3.196428060531616,
-1.5082650184631348,
-1.695330023765564,
-2.404010057449341,
-0.4095909893512726,
-1.0879939794540405,
-2.1087050437927246... | [
-1261521.25
] | [
-0.7661862373352051,
3.3362979888916016,
5.36182165145874,
-0.7560154795646667,
-1.5731409788131714,
-2.9283223152160645,
2.8122646808624268,
-1.144006609916687,
-1.906602144241333,
-4.488367080688477,
-4.919075012207031,
-3.813624143600464,
1.1300933361053467,
2.4040565490722656,
1.6226... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N+:47](=[C:48]([H:74])[H:75])[H:76])[H:77])[C:5]([H:78])([H:79])[C:1]([H:2])([H:3])[H:4])[H:44])[S:19](=[O:20])(=[O:21])/[N+:22](=[C:27](\[H:43])/[C:32]([H:33])([H:34])[C:31]([H:35])([H:36])[C:30]([H:37])([H:38])[C:29]([H:3... | [
-2.3427720069885254,
-5.632788181304932,
1.4153289794921875,
-1.3672020435333252,
-5.409520149230957,
1.9315979480743408,
-2.425436019897461,
-6.610148906707764,
1.3613920211791992,
-3.193118095397949,
-5.136684894561768,
1.7185770273208618,
-2.1526598930358887,
-5.398781776428223,
-0.27... | [
-1260789.25
] | [
74.6619644165039,
38.631591796875,
-92.74520111083984,
-29.487796783447266,
6.590590476989746,
-15.45068645477295,
-21.33380126953125,
-116.1419677734375,
23.598026275634766,
-36.177555084228516,
24.87354278564453,
19.115415573120117,
33.44560623168945,
138.53443908691406,
248.6142272949... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-8.49113655090332,
-1.353003978729248,
-0.9876919984817505,
-8.897781372070312,
-2.2471249103546143,
-0.5206270217895508,
-8.8035306930542,
-0.49000099301338196,
-0.4032979905605316,
-6.971150875091553,
-1.4226399660110474,
-1.072587013244629,
-6.687398910522461,
-2.2661991119384766,
-1.... | [
-1261525
] | [
4.673709869384766,
-1.8674713373184204,
-2.0616707801818848,
-2.8586232662200928,
-1.834179401397705,
1.1738063097000122,
-1.686673879623413,
1.9680869579315186,
1.4355964660644531,
-3.664714813232422,
0.9573476910591125,
5.954471111297607,
1.726574420928955,
-0.1387481689453125,
-2.3515... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-4.464468955993652,
-1.4119319915771484,
3.1928470134735107,
-4.4310808181762695,
-2.476785898208618,
3.4106040000915527,
-3.449002981185913,
-1.0704150199890137,
3.0002009868621826,
-5.361940860748291,
-1.1222569942474365,
1.9959369897842407,
-6.374693870544434,
-1.4597009420394897,
2.2... | [
-1261522
] | [
-4.313497543334961,
1.0363103151321411,
-2.670088291168213,
1.2861261367797852,
-2.4511916637420654,
1.8396021127700806,
2.957720994949341,
0.4192766845226288,
0.3905726969242096,
5.207091808319092,
-2.060520648956299,
-3.9388315677642822,
-2.0726966857910156,
2.0314347743988037,
-0.3722... |
[H+:25].[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N+:6](=[C:5]([H:78])[H:79])[C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H... | [
3.3315799236297607,
5.258378028869629,
0.782368004322052,
4.103982925415039,
4.408422946929932,
0.8585940003395081,
2.8136680126190186,
5.466938018798828,
1.551772952079773,
3.930418014526367,
6.126443862915039,
0.5447880029678345,
2.436558961868286,
4.8556809425354,
-0.6892110109329224,... | [
-1260796.5
] | [
107.15708923339844,
-78.73374938964844,
-203.98312377929688,
-31.918899536132812,
26.397233963012695,
12.370779991149902,
-96.40535736083984,
18.776901245117188,
126.1878662109375,
3.0020909309387207,
8.181340217590332,
-5.370138645172119,
7.850380897521973,
148.70094299316406,
74.151954... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-6.380116939544678,
-0.05884300172328949,
-3.229336977005005,
-6.795740127563477,
-0.8876720070838928,
-2.659796953201294,
-7.1405768394470215,
0.29696598649024963,
-3.921670913696289,
-5.945345878601074,
1.0643600225448608,
-2.2959890365600586,
-5.5433030128479,
1.8881809711456299,
-2.8... | [
-1261522.75
] | [
0.8887858986854553,
4.765561103820801,
1.6818214654922485,
-1.1539959907531738,
-2.7833876609802246,
0.5591608881950378,
-1.2053526639938354,
-1.3075858354568481,
-2.2903504371643066,
2.5949854850769043,
-4.813730239868164,
3.869009017944336,
-1.3355463743209839,
2.597536325454712,
0.584... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-1.8163939714431763,
-5.321384906768799,
0.9318600296974182,
-0.8233960270881653,
-5.464087963104248,
0.5132750272750854,
-2.5394999980926514,
-5.362220764160156,
0.12090399861335754,
-2.024502992630005,
-6.1327080726623535,
1.623792052268982,
-1.9178249835968018,
-3.9812419414520264,
1.... | [
-1261531.25
] | [
0.11984144896268845,
4.1890668869018555,
3.5279884338378906,
1.7636383771896362,
-1.1288565397262573,
-1.0002933740615845,
-1.3738116025924683,
-0.5842314958572388,
-1.7024298906326294,
-0.1981080025434494,
-2.7137668132781982,
1.0688244104385376,
-0.6274890899658203,
-13.71535873413086,
... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-7.400423049926758,
-0.255374014377594,
-2.882749080657959,
-7.619029998779297,
-0.5508829951286316,
-3.9063758850097656,
-7.403738021850586,
0.8309080004692078,
-2.8285140991210938,
-8.428735733032227,
-0.8405600190162659,
-1.9234859943389893,
-9.420174598693848,
-0.44777899980545044,
-... | [
-1261519.375
] | [
-4.3278069496154785,
-4.575364589691162,
0.502055287361145,
0.6250166296958923,
0.7292336821556091,
-2.964988946914673,
1.0260648727416992,
3.559826374053955,
-0.49079352617263794,
5.574435710906982,
5.743826389312744,
2.83333683013916,
-1.673404574394226,
-1.956322431564331,
0.552752673... |
[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C@@:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])([H:78])[C:4]([H:5])([H:6])[C:1]([H:2])... | [
-9.814284324645996,
-0.0887639969587326,
0.4576610028743744,
-10.731762886047363,
0.05722200125455856,
-0.10872700065374374,
-9.995746612548828,
-0.8604419827461243,
1.201766014099121,
-8.674262046813965,
-0.48128700256347656,
-0.4739589989185333,
-8.93578815460205,
-1.404453992843628,
-... | [
-1261525.25
] | [
2.343750476837158,
-2.008225917816162,
-4.108066082000732,
-2.6480391025543213,
0.5731891393661499,
0.888191819190979,
-1.7048418521881104,
-0.9955382943153381,
2.6830646991729736,
4.232483386993408,
1.9583537578582764,
5.144299030303955,
0.29812607169151306,
0.20751868188381195,
-2.9134... |
[H+:74].[H:68][c:34]1[c:35]([c:36]([c:37]([c:38]2[c:33]1[N:32]([C:31](=[C:30]([C:39]2=[O:40])/[C:28](=[N:27]/[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])/[N+:8](=[C:7](\[H:78])/[C:4]([H:5])([H:6])[C:1]([H:2])([H:3])[H:79])/[C:9]([H:19])([H:20])[C-:10]([H:17])[H:18])/[O-:29])[H:73])[C:69]([H:70])([... | [
5.679714202880859,
0.2617020010948181,
3.3235909938812256,
4.776249885559082,
-0.09760800004005432,
3.4553680419921875,
6.251006126403809,
-0.3489609956741333,
2.5231950283050537,
5.640111923217773,
1.6155140399932861,
2.5826730728149414,
5.098622798919678,
2.1644880771636963,
3.12713193... | [
-1260650.75
] | [
92.16203308105469,
23.14495849609375,
-153.32688903808594,
-94.89446258544922,
-45.85706329345703,
34.52339553833008,
-29.439109802246094,
2.276839256286621,
25.878801345825195,
-84.7901382446289,
-154.639892578125,
-32.59624481201172,
-81.4840316772461,
117.53016662597656,
114.315887451... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-3.341564893722534,
-4.369959831237793,
-0.9894130229949951,
-4.088252067565918,
-3.6416900157928467,
-1.2964789867401123,
-3.745866060256958,
-5.366709232330322,
-1.1422020196914673,
-2.464087963104248,
-4.246658802032471,
-1.6190530061721802,
-2.9907279014587402,
-4.16974401473999,
0.4... | [
-1261530.5
] | [
1.7088748216629028,
-0.5465461015701294,
5.3475823402404785,
-1.6922235488891602,
1.3907842636108398,
-1.2106153964996338,
-1.0428667068481445,
-2.3796796798706055,
-1.4046144485473633,
1.3996363878250122,
0.02448008954524994,
-2.016902446746826,
-4.920505046844482,
-9.749706268310547,
-... |
[H+:68].[H+:78].[H:67][C:35]1=[C:34]=[C:33]2[C:38](=[C:39]([C:30](=[C:31]([N:32]2[C:69]([H:70])([H:71])[H:72])[H:73])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])[N:8]3[C-:7]([C:12]([C:11]([C:10]([C:9]3([H:19])[H:20])([H:17])[H:18])([H:15])[H:16])([H:13])[H:14])[C:4]([H... | [
-7.093783855438232,
-2.9413819313049316,
-1.9408149719238281,
-5.909938812255859,
-2.994795083999634,
-1.9359049797058105,
-7.3622541427612305,
-3.8434500694274902,
-2.2884109020233154,
-7.696450233459473,
-2.4641120433807373,
-0.7516520023345947,
-8.809037208557129,
-2.5137739181518555,
... | [
-1260892.5
] | [
137.61480712890625,
87.56982421875,
-120.06462860107422,
-53.18602752685547,
2.880068778991699,
10.173762321472168,
-34.566307067871094,
-75.79805755615234,
-19.470552444458008,
-89.59540557861328,
-47.842620849609375,
86.95513916015625,
21.081905364990234,
13.965367317199707,
17.6848506... |
[H+:79].[H:73][c:31]1[c:30]([c:39]([c:38]2[c:33]([n+:32]1[C:69]([H:70])([H:71])[H:72])[C:34](=[C:35]([C-:36]=[C:37]2[H:41])[H:67])[H:68])[O-:40])[C:28](=[O:29])[N:27]([H:74])[C:26]([H:75])([H:76])[C:23]([H:24])([H:25])[C:21]([H:22])([H:77])/[N+:8](=[C:7](\[H:78])/[C:12]([H:13])([H:14])[C-:11]([H:15])[H:16])/[C:9]([H:19... | [
2.3154170513153076,
5.21079683303833,
-0.6203820109367371,
1.3352429866790771,
5.113937854766846,
-0.6607609987258911,
2.7943410873413086,
5.51517915725708,
0.26854199171066284,
2.947930097579956,
3.9007749557495117,
-1.2757389545440674,
2.548727035522461,
3.5774729251861572,
-2.41132593... | [
-1260705.5
] | [
144.5240478515625,
29.647192001342773,
-142.90557861328125,
-106.37498474121094,
4.177190780639648,
7.129240036010742,
4.784510612487793,
0.9780616164207458,
26.839200973510742,
-167.2786102294922,
-25.241558074951172,
14.314830780029297,
23.629154205322266,
32.69042205810547,
75.0444488... |
[H:17][c:15]1[c:14]([c:13]([c:12]([c:11]2[c:16]1[N:6]([C:7](=[C:8]([C:9]2=[O:10])[C:45](=[O:46])[N:47]([H:76])[C:48]([H:74])([H:75])[C:49]([H:50])([H:51])[C:52]([H:72])([H:73])[N:53]3[C:62]([C@@:57]([C:56]([C:55]([C:54]3([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([H:65])[C:58]([H:59])([H:60])[H:61])([H:63])[H:64])[H:... | [
-0.23228700459003448,
-5.312305927276611,
-1.020609974861145,
0.15979500114917755,
-5.098046779632568,
-2.011949062347412,
-1.2616289854049683,
-4.965504169464111,
-0.9756929874420166,
-0.21914899349212646,
-6.387702941894531,
-0.8674349784851074,
0.6241369843482971,
-4.626927852630615,
... | [
-1261525.375
] | [
2.6550889015197754,
1.6387797594070435,
4.5157036781311035,
0.4553564786911011,
0.08944055438041687,
-2.1534059047698975,
-2.2574641704559326,
0.1081848219037056,
-0.4487241804599762,
-0.7464079260826111,
-2.846665382385254,
-0.27542945742607117,
-4.725870132446289,
-12.803447723388672,
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.