smiles
stringlengths
38
1.24k
coords
listlengths
18
486
energy
listlengths
1
1
forces
listlengths
18
486
[H+:70].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[C:8]4=[C:9]([C:10](=[C:5]([C:6](=[C-:7]4)[H:71])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[H:19])[C:49]([H:50])([H:5...
[ -4.560437202453613, -4.888416767120361, 2.3189079761505127, -3.7492620944976807, -4.754398822784424, 1.1272059679031372, -4.1765851974487305, -3.8382420539855957, -0.0811920017004013, -3.205843925476074, -3.3924150466918945, -0.7986670136451721, -2.533612012863159, -2.519205093383789, -0...
[ -1153286.75 ]
[ 138.05477905273438, -36.17011260986328, -117.90916442871094, -314.88128662109375, 115.73599243164062, 124.37954711914062, -192.13665771484375, -132.546142578125, 59.49044418334961, -54.2751350402832, -125.97074127197266, -151.7757110595703, 146.21351623535156, 260.77655029296875, 221.161...
[H+:74].[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9](/[C:48](=[C:49]\3/[C-:50]([C:51](=[C:52...
[ -7.319285869598389, -2.850316047668457, -0.2338320016860962, -8.284808158874512, -2.939034938812256, -0.13888999819755554, -6.665566921234131, -3.5120019912719727, 0.22703300416469574, -7.095706939697266, -3.019782066345215, -1.406162977218628, -6.965671062469482, -1.7223320007324219, -0...
[ -1153321.5 ]
[ 40.237701416015625, -231.23609924316406, -166.2998046875, -120.22769927978516, -25.60663414001465, 23.506343841552734, 13.185389518737793, -49.65085983276367, 27.241437911987305, -15.126076698303223, -17.778182983398438, 40.04571533203125, -10.646000862121582, 346.4975280761719, 95.82168...
[H+:14].[H+:70].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[C:8]4=[C:7]=[C:6](/[C:5](=[O+:4]/[C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])/[C:10](=[C:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C-:13]([H:15])[H:16])[H:71])[C:49]([H:50])([...
[ -6.09575080871582, -3.8709259033203125, 0.2403459995985031, -4.836581230163574, -3.2568650245666504, 0.267192006111145, -3.4995429515838623, -3.7742209434509277, -0.06323199719190598, -2.634237051010132, -3.59637188911438, 0.9313600063323975, -2.157644033432007, -2.472166061401367, 0.886...
[ -1153245.875 ]
[ 187.20254516601562, -49.37331008911133, -51.213340759277344, -125.33641052246094, 99.5337905883789, 13.866692543029785, -170.58062744140625, -189.77059936523438, 123.93441009521484, -9.59555721282959, -140.9022674560547, 7.777775287628174, 102.8157730102539, 250.22779846191406, 155.99664...
[H+:14].[H+:17].[H+:61].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C-:24]([C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12](=[C:13]([H:15])[H:16])[H:18])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[...
[ 1.557737946510315, 5.95308780670166, -2.3682920932769775, 2.332916021347046, 5.588188171386719, -1.3787879943847656, 3.6734840869903564, 5.000679969787598, -1.4250710010528564, 3.7661221027374268, 3.988126039505005, -0.34485700726509094, 3.026815891265869, 2.670283079147339, -0.425020009...
[ -1153308 ]
[ 118.253662109375, -61.66078186035156, -135.0369110107422, -50.10851287841797, 56.87565231323242, 16.954181671142578, -114.22189331054688, -142.02549743652344, -12.570832252502441, -21.052724838256836, -43.88078689575195, -26.168899536132812, 93.84005737304688, 104.09407806396484, 103.544...
[H+:74].[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9](/[C:48](=[C:49]/3\[C-:50]([C:51](=[C:52...
[ -5.137610912322998, -3.374100923538208, -1.0161190032958984, -6.0457658767700195, -3.679697036743164, -0.8186500072479248, -4.326073169708252, -4.089323997497559, -0.9184250235557556, -5.103644847869873, -3.151218891143799, -2.1875569820404053, -4.762609958648682, -2.412034034729004, -0....
[ -1153144.625 ]
[ 9.729145050048828, -272.8155517578125, -275.99951171875, -110.28942108154297, -51.81043243408203, 27.763113021850586, -8.264732360839844, -40.189632415771484, -2.140845775604248, -12.59211254119873, -21.73891830444336, 27.399446487426758, 58.387908935546875, 409.1517028808594, 285.550964...
[H+:13].[H+:25].[H+:28].[H+:54].[H+:70].[H:50]/[C-:38]=[C:39]\1/[C-:44]([C:43](=[C:42]([C:41](=[C:40]1[H:49])[H:48])[H:47])[H:46])/[O+:45]=[C-:37]/[C:35](=[O:36])[C:34]2=[C:33]([C:31](=[O:32])[N:30]([C@@:29]2([H:73])[C:6]3=[C-:7][C:8](=[C:9]([C:4](=[C:5]3[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10]/[C:11](=[C:12](\[H:...
[ -1.3090929985046387, -0.7802550196647644, 3.6072590351104736, -2.0741379261016846, -0.872963011264801, 4.171148777008057, -1.6997419595718384, -0.2388329952955246, 2.2618279457092285, -0.9273260235786438, -0.16952799260616302, 1.2403099536895752, 0.4068480134010315, -0.5250769853591919, ...
[ -1153349 ]
[ 174.10581970214844, -30.941022872924805, -169.4807891845703, -124.30349731445312, -3.531468629837036, 83.19355773925781, -68.63842010498047, -22.126379013061523, 89.14424133300781, -1.5006245374679565, 15.90648365020752, -108.52774047851562, -231.2530975341797, -25.419649124145508, 220.1...
[H+:74].[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C-:70]([C:71]([C@@:8]...
[ -6.292048931121826, -2.5781009197235107, 2.2778000831604004, -6.105391025543213, -3.6131839752197266, 1.8237329721450806, -7.204206943511963, -2.265561103820801, 2.467834949493408, -5.598515033721924, -2.4706859588623047, 3.001077890396118, -5.9967827796936035, -1.835515022277832, 1.0060...
[ -1153264.625 ]
[ 52.75458526611328, -85.57520294189453, -138.4663543701172, -26.658042907714844, 20.112234115600586, 35.44116973876953, -101.330322265625, 21.271902084350586, 28.574071884155273, 56.283905029296875, 25.25152015686035, 49.3088264465332, -232.7566680908203, 76.18541717529297, 128.8076019287...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -0.0033650000113993883, -0.8210949897766113, -3.320035934448242, -0.07901500165462494, 0.26859599351882935, -3.3901309967041016, 0.8180429935455322, -1.2177220582962036, -2.2480928897857666, 0.479559987783432, -0.8249779939651489, -0.9783729910850525, -0.6740040183067322, -0.10891900211572...
[ -1154025.875 ]
[ -2.0871944427490234, 1.013093113899231, -3.484739065170288, -0.5747437477111816, -0.6463720798492432, 0.3100898265838623, 2.8422350883483887, -2.520566940307617, 10.365560531616211, 2.165632963180542, -0.9990720152854919, -1.495553970336914, 2.2476110458374023, -2.29778790473938, 2.09722...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.1862540245056152, -2.436631917953491, 2.142780065536499, -2.867321014404297, -1.6364439725875854, 2.44963002204895, -2.3203859329223633, -2.7344229221343994, 0.7721520066261292, -1.8940000534057617, -1.8128249645233154, -0.14658600091934204, -1.480402946472168, -0.5376620292663574, 0....
[ -1154026.75 ]
[ 0.24368740618228912, 0.8445666432380676, 5.278658866882324, 1.0482823848724365, 0.14703944325447083, -0.26989641785621643, -0.4880543053150177, 0.15176138281822205, -11.116837501525879, -0.289339154958725, -2.4012982845306396, -1.6181998252868652, -0.2408817559480667, -1.7055343389511108, ...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 2.5338640213012695, 2.632622003555298, -2.667664051055908, 1.583899974822998, 3.087860107421875, -2.368583917617798, 3.265674114227295, 2.1844100952148438, -1.55452299118042, 2.6967499256134033, 1.2517839670181274, -0.7427340149879456, 1.4670720100402832, 0.6603180170059204, -0.953189015...
[ -1154027.125 ]
[ -3.021026134490967, 1.2697819471359253, -4.4084248542785645, 0.5678114295005798, -0.6996367573738098, -0.18518848717212677, 2.7483298778533936, -4.476072311401367, 8.613042831420898, 2.1434712409973145, 1.1158350706100464, 0.07898398488759995, 4.207032203674316, 2.071986198425293, 0.2656...
[H+:60].[H+:74].[H:55][C-:54]1[C+:53]([C-:52]([C+:51]([C-:50]([C+:49]1[C-:48]([H:63])[N:9]([C+:10]([C+:12]2[C+:17]([C-:16]([C+:15]([C-:14]([C+:13]2[H:47])[H:46])[C-:20]([H:45])[N-:21][O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C+:30]3[C+:31]([C-:32]([C+:33]([O:34]3)[H:...
[ -5.108519077301025, -3.380115032196045, -0.49623599648475647, -6.0838727951049805, -3.5460500717163086, -0.650892972946167, -4.564795017242432, -3.9664130210876465, 0.12692399322986603, -4.6418890953063965, -3.57238507270813, -1.5826940536499023, -4.863792896270752, -2.22419810295105, -0...
[ -1153304.375 ]
[ 21.23280906677246, -221.79144287109375, -159.45321655273438, -90.05413055419922, -37.034812927246094, 1.443619728088379, 23.255308151245117, -61.92936706542969, 50.41719055175781, -18.177467346191406, -16.335235595703125, 35.86063766479492, 6.651953220367432, 385.5555725097656, 99.925025...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -5.971961975097656, -2.3980190753936768, 1.8354229927062988, -5.328880786895752, -3.0607340335845947, 2.776992082595825, -4.073980808258057, -3.860975980758667, 2.5602219104766846, -3.49983811378479, -3.7375829219818115, 1.281965970993042, -2.852046012878418, -2.584110975265503, 0.958691...
[ -1154010 ]
[ -1.7510627508163452, 0.6578449010848999, -0.6331596374511719, 5.116457462310791, -4.363715648651123, -1.3176653385162354, -1.5661020278930664, -1.4451518058776855, 5.61395788192749, -0.07185008376836777, 1.9608416557312012, -5.026546955108643, 3.151332378387451, 1.5645532608032227, -2.64...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.2567219734191895, -4.558985233306885, 2.087148904800415, -4.7168378829956055, -4.275399208068848, 2.9923269748687744, -4.5901408195495605, -5.139883995056152, 1.4463759660720825, -6.145381927490234, -5.133216857910156, 2.334770917892456, -5.712007999420166, -3.3978259563446045, 1.4032...
[ -1154005.875 ]
[ 6.440002918243408, -5.679967880249023, 3.650432586669922, -1.1968313455581665, -1.1077334880828857, -1.4580321311950684, -1.3901842832565308, 0.67453533411026, 1.518377423286438, 0.8244705200195312, 0.8551145195960999, -0.4790041148662567, -7.287302017211914, 3.3707995414733887, -3.07987...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -8.259403228759766, -1.3581119775772095, -1.4783480167388916, -9.323736190795898, -1.3563810586929321, -1.259431004524231, -7.8667311668396, -2.376462936401367, -1.4714959859848022, -8.067639350891113, -0.9125760197639465, -2.4566659927368164, -7.641974925994873, -0.5873649716377258, -0....
[ -1154007.75 ]
[ -0.17527146637439728, -5.149273872375488, -7.808331489562988, 1.2655651569366455, 0.23794803023338318, 0.0070663075894117355, -1.2910081148147583, 1.7406299114227295, -0.24825993180274963, -0.8167330622673035, -1.1000162363052368, 1.712467908859253, -2.282264471054077, 4.830048084259033, ...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ 0.17067499458789825, -5.156582832336426, -0.46427300572395325, 1.183892011642456, -5.439055919647217, 0.3318699896335602, 2.595133066177368, -4.962637901306152, 0.14831000566482544, 2.769428014755249, -3.974318027496338, -0.8447189927101135, 2.139456033706665, -2.768341064453125, -0.7700...
[ -1154004.625 ]
[ -2.274780750274658, -0.8882843255996704, -2.010713815689087, 7.064113616943359, 1.1501847505569458, -2.2139408588409424, 1.9051092863082886, -9.507407188415527, 7.43559455871582, -0.5724195241928101, 3.65474796295166, -1.1142555475234985, -0.6730732321739197, 6.7516655921936035, -4.15695...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -4.233368873596191, -4.5177741050720215, 3.360785961151123, -3.475980043411255, -4.7460761070251465, 2.305000066757202, -3.964353084564209, -4.698694229125977, 0.8848459720611572, -2.9726929664611816, -4.312578201293945, -0.04174400120973587, -2.5395259857177734, -3.0216119289398193, -0....
[ -1154010.25 ]
[ -0.21853852272033691, -0.5840014219284058, 1.6625910997390747, 1.5506199598312378, 1.5075888633728027, -5.847823143005371, -6.676429748535156, -4.597571849822998, 2.2783453464508057, 4.651255130767822, 2.6308648586273193, -2.7762489318847656, 1.987304449081421, 0.9681410789489746, -1.607...
[H+:64].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:...
[ -1.2633060216903687, -1.2810850143432617, -2.829116106033325, -0.36844000220298767, -2.0457019805908203, -2.9509239196777344, -1.7583210468292236, -1.1256730556488037, -1.6710439920425415, -1.107774019241333, -0.8386489748954773, -0.6009789705276489, 0.21581199765205383, -0.696224987506866...
[ -1153353.125 ]
[ 78.67007446289062, -27.582576751708984, -197.33615112304688, -32.94828414916992, 26.99755859375, 17.04594612121582, -143.4440155029297, -20.651927947998047, 35.14979934692383, -15.972535133361816, 5.408323287963867, 3.730607271194458, 98.47248840332031, 92.42145538330078, 128.94375610351...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 2.1897330284118652, 0.6566069722175598, -3.2822070121765137, 2.0964250564575195, -0.4328179955482483, -3.241879940032959, 2.376271963119507, 1.2102880477905273, -2.0017340183258057, 1.4369410276412964, 0.9663389921188354, -1.0335520505905151, 0.2640630006790161, 0.2686249911785126, -1.28...
[ -1154020.75 ]
[ -0.5722724795341492, -1.29026460647583, -3.9335615634918213, -0.47243228554725647, 0.5814104080200195, 0.05740204080939293, -3.3121109008789062, 2.7581675052642822, 10.231232643127441, 5.260684013366699, 1.0842909812927246, -0.4578668475151062, -3.098482847213745, 2.1045784950256348, 1.4...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -4.938108921051025, -1.8729009628295898, -2.9396610260009766, -4.67164421081543, -2.9109959602355957, -2.7444679737091064, -4.2544379234313965, -1.4441360235214233, -3.6741600036621094, -5.964653968811035, -1.8042739629745483, -3.3036420345306396, -4.808595180511475, -1.1559840440750122, ...
[ -1153999.625 ]
[ -5.8397369384765625, -3.402209520339966, -8.513781547546387, 0.2740527391433716, 1.6101410388946533, -0.044589243829250336, -0.8826563954353333, -0.5572552680969238, 1.3627064228057861, 3.728304386138916, -1.2353978157043457, -0.12549662590026855, 7.117472171783447, -1.9768359661102295, ...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -0.5139999985694885, -0.7281349897384644, 3.067570924758911, -0.44356900453567505, 0.35854798555374146, 3.176525115966797, -1.3057810068130493, -1.0900139808654785, 1.9609899520874023, -0.9298610091209412, -0.6646149754524231, 0.7175989747047424, 0.2223919928073883, 0.0714149996638298, 0...
[ -1154022.25 ]
[ 2.6215407848358154, 0.9490457773208618, 3.808488368988037, 0.38699033856391907, -0.5130205750465393, -0.32457226514816284, -3.395376682281494, -1.6337175369262695, -10.396389961242676, -3.043354034423828, -3.513911485671997, -0.098928302526474, -0.3925316631793976, -1.7959010601043701, -...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.7905850410461426, -1.7933549880981445, 4.566824913024902, -2.006709098815918, -0.7998819947242737, 4.974855899810791, -2.2975590229034424, -1.9396979808807373, 3.2627921104431152, -1.7530499696731567, -1.183529019355774, 2.2724690437316895, -0.8095890283584595, -0.1892630010843277, 2....
[ -1154028.5 ]
[ 1.6672180891036987, 0.8596265912055969, 4.513372421264648, 0.6190080642700195, -0.6649384498596191, -0.5111256241798401, -1.427257776260376, 0.050778042525053024, -8.719449996948242, -4.10221529006958, -2.4782605171203613, -2.2248220443725586, -2.5096728801727295, -2.120230197906494, 0.1...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -4.0046467781066895, -4.718841075897217, 0.5541160106658936, -4.413668155670166, -5.253674030303955, 1.4074560403823853, -2.9170079231262207, -4.804781913757324, 0.530010998249054, -4.415431022644043, -5.104705810546875, -0.38120201230049133, -4.366082191467285, -3.3552019596099854, 0.72...
[ -1154001.25 ]
[ 1.5495277643203735, -4.955050468444824, -5.610134601593018, 0.6340940594673157, 0.7125183343887329, -0.7648035883903503, -1.067097783088684, -0.5030691623687744, 0.05147293210029602, 1.0504785776138306, -0.5574260354042053, 2.6189961433410645, -4.180197238922119, 2.289398193359375, 6.163...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.4945778846740723, -1.7590529918670654, 2.360400915145874, -3.354135036468506, -0.8365269899368286, 2.9340269565582275, -4.113668918609619, -1.509943962097168, 1.1209590435028076, -3.3950328826904297, -0.86114501953125, 0.15129399299621582, -2.155850887298584, -0.28830501437187195, 0.4...
[ -1154022.625 ]
[ 1.9272805452346802, -1.1532145738601685, 4.741805553436279, 0.5679015517234802, -0.8218605518341064, -0.6813893914222717, -2.6410417556762695, 2.298675060272217, -9.722867012023926, -2.1859591007232666, 0.336021363735199, -1.002126693725586, -2.109442710876465, 2.0762505531311035, -1.866...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.2533199787139893, -1.0992100238800049, 3.1117749214172363, -3.0628468990325928, -1.2593779563903809, 3.823030948638916, -2.8701729774475098, -1.0502430200576782, 1.846714973449707, -2.094640016555786, -0.7994530200958252, 0.7454689741134644, -0.720736026763916, -0.6307610273361206, 0....
[ -1154023.625 ]
[ 1.4545376300811768, -0.762881338596344, 4.460196495056152, 2.257388114929199, 0.1818634420633316, -0.23050819337368011, -2.632957935333252, 3.477382183074951, -9.822340965270996, -1.5585933923721313, -0.9846263527870178, -0.8361544013023376, -2.025282621383667, -3.3735530376434326, -1.00...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 2.173305034637451, 0.632220983505249, 3.707520008087158, 2.4898340702056885, 1.150583028793335, 4.611159801483154, 2.309684991836548, 1.5711660385131836, 2.667186975479126, 1.897510051727295, 1.2149180173873901, 1.4221609830856323, 1.3931200504302979, -0.02692599967122078, 1.083114027976...
[ -1154027.375 ]
[ -0.7295776009559631, -3.7053775787353516, 3.7327535152435303, -0.5989285707473755, -1.8238532543182373, -0.7758851051330566, 0.15590107440948486, 4.504017353057861, -8.231635093688965, 0.7267410755157471, 3.9669010639190674, -1.098811388015747, 0.9770181179046631, 4.031692028045654, 2.50...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.7439959049224854, -3.3269729614257812, 2.1941919326782227, -1.7051069736480713, -3.5921630859375, 2.4107229709625244, -2.891839027404785, -2.844996929168701, 0.8808259963989258, -2.1503379344940186, -1.7609130144119263, 0.4876730144023895, -1.3145689964294434, -1.0711050033569336, 1.3...
[ -1154026.5 ]
[ 0.21536406874656677, -2.039327621459961, 4.640336990356445, -0.641085684299469, 0.47850725054740906, 0.1283188760280609, 1.2711800336837769, 4.7873029708862305, -9.472538948059082, -3.3284549713134766, -1.2920540571212769, -2.952908992767334, -0.3261992037296295, 1.5778131484985352, -0.5...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.0296080112457275, -0.8302630186080933, -3.5905189514160156, -1.9563499689102173, 0.2616499960422516, -3.5661818981170654, -2.277700901031494, -1.3619519472122192, -2.311547040939331, -1.3879380226135254, -1.0957000255584717, -1.3188389539718628, -0.23054300248622894, -0.3568400144577026...
[ -1154024.5 ]
[ 1.229264736175537, 1.9660900831222534, -4.599678993225098, 0.3268810510635376, -0.4849296510219574, 0.19097529351711273, 0.8026087284088135, -2.6125760078430176, 9.604677200317383, -4.4627509117126465, -1.8220638036727905, 2.1128318309783936, -0.5406739115715027, -4.166116714477539, -0.2...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -7.736392021179199, -3.7558939456939697, -1.2892789840698242, -7.337547779083252, -2.5088400840759277, -1.133525013923645, -5.943941116333008, -2.0311660766601562, -1.405014991760254, -5.526998043060303, -1.2761549949645996, -0.28179699182510376, -4.268542766571045, -0.7480130195617676, ...
[ -1154009.75 ]
[ -1.015502691268921, -1.3171708583831787, -0.8230629563331604, 7.61899995803833, 4.682248592376709, 2.5548408031463623, -1.121624231338501, -3.083094358444214, -8.464261054992676, 1.7225615978240967, 3.528658390045166, 5.24102783203125, -0.5083686113357544, 2.1561641693115234, 5.756074905...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -4.904253959655762, -3.558712959289551, 0.5031499862670898, -4.336569786071777, -4.416271209716797, 1.3288520574569702, -2.929619073867798, -4.933286190032959, 1.202023983001709, -2.1492960453033447, -4.307929992675781, 0.21206100285053253, -1.7468279600143433, -3.021933078765869, 0.4060...
[ -1154007.25 ]
[ -1.7000665664672852, 0.3791923522949219, -0.9320126175880432, 5.85775899887085, -3.1029012203216553, -1.1084082126617432, -2.454446792602539, -3.4766387939453125, 4.388295650482178, 0.7825197577476501, 3.6694247722625732, -4.237051010131836, 3.3531651496887207, 2.69559645652771, -1.11447...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ 4.32357120513916, 3.1604421138763428, -0.5789830088615417, 3.579643964767456, 4.198369026184082, -0.9103119969367981, 2.520937919616699, 4.817505836486816, -0.045104000717401505, 2.176939010620117, 4.071317195892334, 1.102903962135315, 1.6655960083007812, 2.8113629817962646, 1.0048199892...
[ -1154006.5 ]
[ 2.8713364601135254, -1.1326500177383423, 0.7952756285667419, -4.154717445373535, 3.751344919204712, 5.429372787475586, 1.8815268278121948, 9.14953899383545, -7.449513912200928, -1.8531429767608643, -2.901369571685791, 1.6336511373519897, -1.6777150630950928, -6.572391986846924, 3.5850477...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -7.242627143859863, -4.022226810455322, -0.5856059789657593, -7.264214992523193, -3.8053359985351562, -1.6555789709091187, -8.186383247375488, -4.454195976257324, -0.26395198702812195, -6.416792869567871, -4.705895900726318, -0.3809959888458252, -7.081226825714111, -2.8211159706115723, 0...
[ -1154006.25 ]
[ 2.425018310546875, -6.519984245300293, -6.329837799072266, -0.2362297773361206, -0.8590253591537476, 2.000091075897217, 1.007104754447937, 0.7846008539199829, -0.18425524234771729, -1.9566153287887573, 0.821537971496582, -0.5170155763626099, -4.301553726196289, 4.909191131591797, 5.67707...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -2.2289679050445557, -4.843052864074707, -1.2390899658203125, -1.7128980159759521, -5.803363800048828, -0.4960879981517792, -0.2739880084991455, -6.2291412353515625, -0.5008350014686584, 0.5949090123176575, -5.392790794372559, -1.2335020303726196, 0.775530993938446, -4.084236145019531, -...
[ -1154004.875 ]
[ -2.0220537185668945, 0.8342286348342896, -2.4229655265808105, 6.881026744842529, -2.9091734886169434, -1.6124485731124878, -4.593009948730469, -9.480449676513672, 5.087447166442871, 1.5551141500473022, 2.614309787750244, -0.3839415907859802, 2.827183485031128, 7.3698649406433105, -1.6129...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -5.576566219329834, -4.378812789916992, 1.6210180521011353, -4.758376121520996, -4.4350738525390625, 0.5877050161361694, -3.3996059894561768, -5.0754289627075195, 0.6143180131912231, -2.4726200103759766, -4.464191913604736, -0.2570129930973053, -2.039294958114624, -3.204094886779785, 0.0...
[ -1154006.375 ]
[ -1.7156802415847778, -0.2772686779499054, 0.3927285075187683, 5.90679407119751, 0.4574541747570038, -2.135615110397339, -3.469187021255493, -6.582001686096191, 3.8853721618652344, 3.0895631313323975, 3.8981008529663086, -3.4196481704711914, 2.419870615005493, 1.0841084718704224, -1.48759...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -2.3812530040740967, -4.767054080963135, 1.7367889881134033, -3.646627902984619, -4.399610996246338, 1.6787899732589722, -4.231924057006836, -3.488905906677246, 0.6360250115394592, -3.3023250102996826, -2.9287679195404053, -0.2620829939842224, -2.559912919998169, -1.8413419723510742, 0.1...
[ -1154007.375 ]
[ 1.3458950519561768, -1.1413871049880981, 0.534525454044342, -2.5121500492095947, 3.236060619354248, -5.533855438232422, -5.175009727478027, -2.003145933151245, 1.7509560585021973, 6.761167526245117, 2.9535019397735596, -0.5859758257865906, 0.6510809659957886, 0.4266441762447357, 0.685508...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.4967498779296875, -4.9831929206848145, 0.147475004196167, -6.368538856506348, -5.616233825683594, 0.2888199985027313, -4.760142803192139, -5.160990238189697, 0.9329550266265869, -5.03298282623291, -5.1786041259765625, -0.8215640187263489, -5.965943813323975, -3.641572952270508, 0.2093...
[ -1154007.125 ]
[ 6.478306293487549, -6.745413780212402, -0.9887304902076721, 0.7948747873306274, 0.9973644018173218, -0.190778449177742, -1.5774610042572021, -0.28011584281921387, -1.489414930343628, -0.9935840368270874, -0.1380864828824997, 1.9226428270339966, -7.408708572387695, 4.369922637939453, 0.60...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.464643955230713, -2.8146910667419434, -2.429719924926758, -5.626791000366211, -3.8688859939575195, -2.19950008392334, -4.645662784576416, -2.7020599842071533, -3.1357009410858154, -6.3873090744018555, -2.397907018661499, -2.838965892791748, -5.083517074584961, -2.110132932662964, -1.2...
[ -1154004.875 ]
[ -6.672788143157959, -4.834484577178955, -5.208869457244873, 0.3403448760509491, 1.596667766571045, -0.9128556847572327, -0.4629172682762146, 0.15576708316802979, 1.0138758420944214, 2.192734956741333, -1.1227306127548218, 0.08838991075754166, 6.764096260070801, 3.3359944820404053, 0.7930...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -4.538825035095215, -4.688540935516357, 0.5513250231742859, -3.6101601123809814, -4.92543888092041, -0.35479700565338135, -2.467705011367798, -5.87796688079834, -0.1646530032157898, -1.3266979455947876, -5.532063007354736, -0.9288139939308167, -0.7341979742050171, -4.311000823974609, -0....
[ -1154005.375 ]
[ -2.1397762298583984, 0.011926988139748573, -1.3716819286346436, 5.849506855010986, -1.2398707866668701, -2.194143533706665, -9.158956527709961, -8.697807312011719, 5.458375930786133, 5.708597183227539, 1.154746651649475, 1.426116943359375, 2.7070064544677734, 5.0203633308410645, -3.80027...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 1.9485210180282593, 1.7150160074234009, 2.962193012237549, 0.9138489961624146, 1.3895009756088257, 3.103502035140991, 2.1361000537872314, 2.326395034790039, 1.706375002861023, 1.8009170293807983, 1.6252800226211548, 0.5782589912414551, 1.3659230470657349, 0.30806100368499756, 0.613470971...
[ -1154025.875 ]
[ -0.7026345133781433, -1.8854008913040161, 4.438831806182861, 0.68658447265625, -0.17104876041412354, -0.23565584421157837, 1.3727835416793823, 0.5047020316123962, -11.171144485473633, 0.6405639052391052, 3.3950483798980713, 0.34042787551879883, -0.1442420780658722, 1.9740066528320312, -0...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.555572032928467, -1.0592390298843384, 3.16943097114563, -2.681955099105835, -0.015409000217914581, 3.476644992828369, -3.0674989223480225, -1.2845059633255005, 1.877163052558899, -2.392786979675293, -0.7536450028419495, 0.807341992855072, -1.359974980354309, 0.16202999651432037, 0.951...
[ -1154020.5 ]
[ 1.1384367942810059, 0.6876054406166077, 4.323844909667969, 0.9010425806045532, -0.5469919443130493, -0.31986454129219055, -2.0704245567321777, 2.056269407272339, -10.191791534423828, -0.1470370590686798, -2.1247398853302, -0.031874869018793106, -2.0073366165161133, -2.1189091205596924, -...
[H+:28].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[C:6]4=[C-:7][C:8](=[C:9]([C:4](=[C:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])...
[ -3.7882750034332275, -0.04737599939107895, 2.8637099266052246, -4.124864101409912, -0.40412798523902893, 1.8377549648284912, -2.2701098918914795, 0.037383999675512314, 2.694133996963501, -1.7195760011672974, 0.4472779929637909, 1.625633955001831, -0.42774298787117004, -0.10902100056409836,...
[ -1153226.25 ]
[ 45.35131072998047, -38.461605072021484, -72.75349426269531, 2.3809733390808105, 8.288016319274902, 27.4305362701416, -85.43570709228516, -31.61430549621582, 102.31726837158203, 7.81780481338501, 40.797672271728516, -128.79421997070312, -322.433349609375, 67.9637451171875, -47.38565444946...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.5178239345550537, -2.2526190280914307, 1.794255018234253, -3.275758981704712, -1.5859580039978027, 2.629254102706909, -4.2177557945251465, -1.5760420560836792, 0.776665985584259, -3.533392906188965, -0.6763870120048523, 0.003281000070273876, -2.2458910942077637, -0.26002201437950134, ...
[ -1154021.75 ]
[ 2.3272247314453125, -2.8564400672912598, 4.027350425720215, 0.35698431730270386, -0.569291353225708, -0.9921610355377197, -3.3203866481781006, 5.576963901519775, -8.470290184020996, -1.9001762866973877, 0.5178717374801636, -0.7846020460128784, -2.1542086601257324, 2.5150303840637207, -0....
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.068413019180298, -0.6140549778938293, 2.1811959743499756, -2.3803439140319824, -0.038433000445365906, 2.8104240894317627, -2.852047920227051, -0.005231000017374754, 0.7667289972305298, -1.718682050704956, -0.040828000754117966, 0.18439699709415436, -0.5929870009422302, -0.66501498222351...
[ -1153395 ]
[ 72.80206298828125, -1.7217766046524048, -81.01264953613281, -19.66598129272461, -3.53141188621521, 9.800591468811035, -114.1396255493164, -14.122527122497559, 90.31256103515625, 45.793052673339844, 15.086228370666504, -96.98359680175781, -217.5485382080078, 25.952463150024414, 18.1773719...
[H+:40].[H+:60].[H+:74].[H:55][C-:54]1[C+:53]([C-:52]([C+:51]([C-:50]([C+:49]1[C-:48]([H:63])[N:9]([C+:10]([C+:12]2[C+:17]([C-:16]([C+:15]([C-:14]([C+:13]2[H:47])[H:46])[C-:20]([H:45])[N-:21][O:22][C:23]([H:24])([H:25])[C+:26]([H:44])[C+:27]([H:41])[O:28][C:29]([H:38])([H:39])[C-:30]3[C+:31]([C-:32]([C+:33]([O:34]3)[H:...
[ -6.245893955230713, -2.497400999069214, -1.9770489931106567, -5.721272945404053, -2.243683099746704, -3.0358469486236572, -7.227718830108643, -2.405733108520508, -2.140578031539917, -5.87976598739624, -3.5100529193878174, -1.7773820161819458, -5.832152843475342, -1.7175099849700928, -1.2...
[ -1153181 ]
[ -32.619693756103516, -277.6746520996094, -328.1474914550781, -27.791778564453125, -23.263530731201172, 21.87322998046875, -99.62723541259766, -14.752301216125488, -21.890684127807617, -13.346238136291504, -17.131128311157227, -0.8766822218894958, 115.17266845703125, 370.41510009765625, 3...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.37722110748291, -1.438209056854248, 3.0961248874664307, -2.8272180557250977, -2.3779959678649902, 3.010183095932007, -2.6483559608459473, -0.35972699522972107, 2.5539228916168213, -2.1238529682159424, -0.421424001455307, 1.2985249757766724, -1.1498559713363647, 0.5377479791641235, 1.0...
[ -1154024.625 ]
[ -6.389231204986572, -6.711723327636719, 6.995430946350098, -0.6530589461326599, 0.8659802079200745, 0.08701317757368088, 1.7026350498199463, 5.667431354522705, -6.933615207672119, 2.2461228370666504, 0.09722309559583664, -1.9783004522323608, -2.7318103313446045, -4.986193656921387, -1.97...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.757091999053955, -2.359518051147461, 2.34737491607666, -2.492448091506958, -2.9811830520629883, 2.8558928966522217, -2.428786039352417, -1.1608320474624634, 2.050318956375122, -1.7523189783096313, -0.16642700135707855, 1.3912709951400757, -0.42218101024627686, -0.28103598952293396, 1....
[ -1154024.25 ]
[ 2.9360764026641846, -4.406422138214111, 0.6419038772583008, 1.9922220706939697, -0.5591608881950378, -0.4457596242427826, -0.5932235717773438, 11.384883880615234, -4.418333530426025, -5.5118560791015625, -0.02321363240480423, 4.106503009796143, 1.0354257822036743, 2.129880428314209, -0.0...
[H+:13].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C-:12]([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:...
[ -0.7324190139770508, -2.3427600860595703, -2.5920770168304443, 0.3532690107822418, -2.649099111557007, -2.3005781173706055, -1.5791850090026855, -2.193368911743164, -1.6740319728851318, -1.4378429651260376, -1.4975789785385132, -0.6140140295028687, -0.3984239995479584, -0.7751380205154419,...
[ -1153380.75 ]
[ 123.08026885986328, -35.18747329711914, -191.15309143066406, -38.02975845336914, 12.423020362854004, 0.8568588495254517, -153.94583129882812, -85.42343139648438, 17.303253173828125, -87.91674041748047, -29.156747817993164, 12.871405601501465, 148.59324645996094, 227.37454223632812, 128.8...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -5.236196994781494, -1.4998040199279785, -3.106372117996216, -6.047108173370361, -1.9491020441055298, -2.5301411151885986, -3.9689269065856934, -1.8659809827804565, -2.6056530475616455, -3.5138120651245117, -1.366184949874878, -1.4218460321426392, -2.1350669860839844, -1.459887981414795, ...
[ -1154021.75 ]
[ -9.005461692810059, 0.3440956175327301, -6.1399312019348145, 1.984798789024353, 1.5350228548049927, -2.4621593952178955, 4.239208221435547, -2.6126043796539307, 6.755245208740234, -0.6383061408996582, 2.212031841278076, 2.463075876235962, -2.2732865810394287, 2.0735409259796143, 4.093741...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -5.605043888092041, -3.1948928833007812, 1.9774589538574219, -4.907684803009033, -3.272368907928467, 0.8605780005455017, -3.6826961040496826, -4.123085021972656, 0.6832680106163025, -2.717334032058716, -3.5442628860473633, -0.1715250015258789, -2.0710549354553223, -2.4024510383605957, 0....
[ -1154006 ]
[ -1.905449628829956, 0.044114913791418076, 0.35112279653549194, 6.0968918800354, -0.1742018610239029, -2.1719048023223877, -4.676071643829346, -6.442094802856445, 2.655827760696411, 6.2759318351745605, 4.773733615875244, -3.7249104976654053, 0.8414289355278015, 1.173895239830017, -1.00422...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -0.4587399959564209, -5.612174987792969, 2.076992988586426, -1.753980040550232, -5.820817947387695, 1.9425270557403564, -2.5759658813476562, -5.406548976898193, 0.7537519931793213, -1.893612027168274, -4.63918399810791, -0.2091819941997528, -1.6078330278396606, -3.3221631050109863, 0.054...
[ -1154004.25 ]
[ 1.6433179378509521, -0.5712989568710327, 0.7238275408744812, -3.381685256958008, 0.906287431716919, -5.942282199859619, -3.5713088512420654, -3.4088120460510254, 2.302913188934326, 5.804898738861084, 4.619452476501465, -0.5745231509208679, -0.605335533618927, 1.1200720071792603, -1.26445...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 1.1258089542388916, 3.9072160720825195, 2.008107900619507, 1.0520319938659668, 3.09688401222229, 2.740518093109131, 0.16058999300003052, 3.7769579887390137, 0.9929670095443726, 0.1691569983959198, 2.6492249965667725, 0.23529499769210815, 1.0838379859924316, 1.6176819801330566, 0.36199998...
[ -1154027.75 ]
[ 3.1607348918914795, 0.07510872185230255, 3.539827585220337, 0.4234590530395508, 0.3406187891960144, -0.7048283219337463, -5.169120788574219, -2.5771946907043457, -6.568051815032959, -5.932991027832031, 2.797750234603882, -2.2621896266937256, -0.2910977303981781, 2.1369051933288574, 0.265...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ 7.111303806304932, 3.3318190574645996, -0.07566700130701065, 7.642483234405518, 2.9190471172332764, -0.9359830021858215, 7.800036907196045, 3.871279001235962, 0.5694270133972168, 6.316431999206543, 3.9902520179748535, -0.43022099137306213, 6.563708782196045, 2.2804980278015137, 0.7108610...
[ -1154005.875 ]
[ -0.09876228868961334, 6.466434001922607, -7.21058988571167, -0.9833337664604187, 0.9023516774177551, 1.3033074140548706, -0.5390197038650513, -1.2333167791366577, -0.6363732218742371, 2.7568156719207764, -0.7504812479019165, 0.9438032507896423, 2.14062762260437, -4.215325832366943, 7.337...
[H+:16].[H+:17].[H:70][c:7]1[c:6]([c:5]([c:10]([c:9]([c:8]1[C@:20]2([C:26](=[C:24]([C:22](=[O:23])[N:21]2[C:49]([H:50])([H:51])[C:52]([H:67])([H:68])[N:53]3[C:60]([C:58]([O:57][C:56]([C:54]3([H:55])[H:66])([H:64])[H:65])([H:59])[H:63])([H:61])[H:62])[O-:25])/[C:27](=[C:28]\4/[C:29](=[C:30]([C-:31]5[C:32](=[C:33]4[H:34]...
[ -6.4778218269348145, -3.281230926513672, -3.3762030601501465, -5.436946868896484, -2.8751320838928223, -2.63578200340271, -4.722972869873047, -3.666172981262207, -1.6778990030288696, -4.560070037841797, -3.1550629138946533, -0.4449689984321594, -3.605233907699585, -2.3643081188201904, -0...
[ -1153265.125 ]
[ 34.57646942138672, -3.816575765609741, -14.120233535766602, -49.60422134399414, 127.97979736328125, -57.756099700927734, -140.80758666992188, -132.29185485839844, 9.338812828063965, -70.63258361816406, -50.358787536621094, 15.928263664245605, -47.5515022277832, 84.27436065673828, 310.384...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.661223888397217, -4.967021942138672, -0.571120023727417, -4.724289894104004, -5.338533878326416, -0.1523600071668625, -5.537015914916992, -4.831241130828857, -1.647467017173767, -6.474225997924805, -5.657686233520508, -0.3642120063304901, -6.019841194152832, -3.7357289791107178, 0.044...
[ -1154006.5 ]
[ 5.479621887207031, -5.6998372077941895, -5.00020170211792, -1.9626725912094116, 0.10712588578462601, -0.9344969391822815, -0.32712888717651367, -0.7900378704071045, 2.013205051422119, 0.7500057220458984, 1.036598563194275, -0.10537561774253845, -6.573376178741455, 3.574796199798584, 4.22...
[H+:64].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:...
[ 0.06844399869441986, -2.99918794631958, -3.3858211040496826, -0.6953970193862915, -2.3485090732574463, -3.5775809288024902, 0.3344680070877075, -3.3519389629364014, -2.1708619594573975, 0.3380970060825348, -2.538530111312866, -1.1915299892425537, 0.3639430105686188, -1.3190510272979736, ...
[ -1153313.625 ]
[ 57.338661193847656, -45.22015380859375, -151.67098999023438, -51.89519500732422, 41.40898132324219, -0.8824642896652222, 1.4220436811447144, -159.77459716796875, 30.19190788269043, -12.519923210144043, -62.17283630371094, -27.965730667114258, -3.1860616207122803, 355.4159240722656, 56.03...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ 6.655279159545898, 1.0075139999389648, -2.8319249153137207, 7.730271816253662, 0.911404013633728, -2.958000898361206, 6.360291004180908, 2.0583250522613525, -2.8295369148254395, 6.1264190673828125, 0.4945699870586395, -3.637821912765503, 6.347348213195801, 0.4086480140686035, -1.57877302...
[ -1154008.25 ]
[ -1.9776625633239746, 4.390138149261475, -8.04404067993164, -1.2153823375701904, -0.09597442299127579, 0.4128459692001343, 1.009660243988037, -1.8834810256958008, -0.4270271956920624, 1.3865046501159668, 1.148971676826477, 1.2154144048690796, 3.954618215560913, -4.378706932067871, 6.25033...
[H+:28].[H+:47].[H+:60].[H:68][C-:59]1[C:58]([N+:57](=[C:56]([H:71])[H:72])[C:63]([C:62]([O:61]1)([H:66])[H:67])([H:64])[H:65])([H:69])[H:70].[H:46][C:43]1=[C-:42][C:41](=[C:40]([C:39]2=[C:44]1[O:45][C:37](=[C:38]2[H:50])[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[C:6]4=[C-:7][C:8](=[C:9]([C:4...
[ -3.1477088928222656, -1.1481280326843262, 3.3565690517425537, -3.752401113510132, -1.6894240379333496, 3.9033799171447754, -3.5612258911132812, -1.158216953277588, 1.940593957901001, -2.9292399883270264, -0.781345009803772, 0.9002559781074524, -1.749189019203186, -0.27230799198150635, 0....
[ -1153401.625 ]
[ 142.20985412597656, 33.835636138916016, -134.35789489746094, -86.6827621459961, -49.72140884399414, 57.28655242919922, -102.99308776855469, -57.53530502319336, 83.43284606933594, -79.29637145996094, -26.285825729370117, -110.58245849609375, -2.129255533218384, 36.70399475097656, 293.4969...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -7.7284159660339355, -1.7945150136947632, 0.8679490089416504, -7.841885089874268, -1.955706000328064, -0.20613600313663483, -8.691821098327637, -1.5918710231781006, 1.3279520273208618, -7.269209861755371, -2.6802990436553955, 1.3105089664459229, -6.921937942504883, -0.6491249799728394, 1...
[ -1154004.875 ]
[ -1.748597502708435, -8.412740707397461, -3.444146156311035, -0.2490307241678238, 0.02764148823916912, 2.1911861896514893, 1.1764577627182007, 0.1106821671128273, -0.4494854509830475, -1.472450613975525, 1.40580153465271, -0.7912829518318176, -0.5661856532096863, 7.873713970184326, 3.4403...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -0.252828985452652, -4.36638879776001, 0.7699609994888306, -1.3056939840316772, -4.695542812347412, 0.046397000551223755, -2.712946891784668, -4.239105224609375, 0.29629600048065186, -2.854151964187622, -3.254410982131958, 1.296429991722107, -2.2798280715942383, -2.023829936981201, 1.173...
[ -1154008.25 ]
[ 2.7060697078704834, -0.7633260488510132, 2.014333963394165, -6.997856140136719, 0.9473298788070679, 2.490868091583252, -2.269401788711548, -9.193376541137695, -7.003989219665527, 0.23749861121177673, 3.4865806102752686, 1.1582186222076416, 2.5620577335357666, 6.98598575592041, 4.21938610...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.715728998184204, -2.8145880699157715, 3.44229793548584, -2.194247007369995, -1.9105679988861084, 3.834177017211914, -1.9293999671936035, -2.954602003097534, 2.0588419437408447, -1.3672599792480469, -2.042336940765381, 1.223870038986206, -0.6844630241394043, -0.9095119833946228, 1.6305...
[ -1154024.75 ]
[ 0.5596328377723694, 1.0019665956497192, 5.546797752380371, 0.815582811832428, -0.4480280876159668, -0.3792421817779541, 0.48540517687797546, 0.5125830173492432, -9.22915267944336, -4.0251641273498535, -3.406129837036133, -4.618979454040527, -1.253590703010559, -1.6200520992279053, -0.064...
[H+:74].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C-:2]=[C:1]([H:75])[H:76])[H:71])[H:70])[C:49]([H:50])([H:51])[C...
[ -6.212697982788086, -3.230117082595825, -0.6025279760360718, -5.095030784606934, -2.8961830139160156, -1.4598300457000732, -4.019734859466553, -3.7419381141662598, -1.9412779808044434, -2.893857002258301, -3.2180240154266357, -2.2162060737609863, -2.314366102218628, -2.5920770168304443, ...
[ -1153198.625 ]
[ 230.29737854003906, -19.097421646118164, -137.9397735595703, -129.025634765625, 119.51361846923828, 34.6855583190918, -160.20814514160156, -141.2386474609375, 46.0919189453125, -2.634289503097534, -94.53237915039062, -183.79222106933594, 146.0548095703125, 192.72276306152344, 246.9979553...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.0274040699005127, -0.4205319881439209, 3.1982359886169434, -3.949795961380005, -0.4753580093383789, 3.7745330333709717, -3.41998291015625, -0.5694900155067444, 1.854269027709961, -2.4645299911499023, -0.5078189969062805, 0.8763030171394348, -1.1199469566345215, -0.3090769946575165, 1....
[ -1154021.5 ]
[ 1.1225717067718506, 0.5436325669288635, 5.088169574737549, 2.205615282058716, 0.28161945939064026, 0.4085734486579895, -0.29612085223197937, -0.37209761142730713, -11.519855499267578, -2.6194894313812256, -1.334665298461914, -0.00094747100956738, -1.2198600769042969, -1.8194905519485474, ...
[H+:19].[H+:60].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C@:15]([H:24])([C-:16]([H:17])[...
[ 2.5539379119873047, 2.5153329372406006, -2.2536470890045166, 2.7915449142456055, 2.83707594871521, -3.3716540336608887, 1.785804033279419, 1.5015950202941895, -2.443531036376953, 1.06017005443573, 0.917398989200592, -1.320472002029419, -0.13334700465202332, 0.05316700041294098, -1.690492...
[ -1153309.75 ]
[ 189.9095458984375, -48.721214294433594, -181.3892059326172, -16.604602813720703, 7.016019344329834, 44.51847839355469, -129.1046142578125, -163.14950561523438, 33.40123748779297, -57.91227340698242, -32.3170051574707, -146.9817352294922, 27.925119400024414, 78.24164581298828, 106.6861953...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.5011539459228516, -0.5340710282325745, -4.1519317626953125, -2.127674102783203, -0.990261971950531, -4.916513919830322, -1.7707029581069946, -1.245303988456726, -2.9703359603881836, -1.0951130390167236, -0.9088460206985474, -1.8404289484024048, -0.1745380014181137, 0.11753600090742111, ...
[ -1154024.5 ]
[ 1.1335500478744507, 2.312424659729004, -3.611950397491455, 1.3641531467437744, 1.499451756477356, 0.19209825992584229, -0.278155654668808, -2.934680461883545, 8.330320358276367, -1.954907774925232, -4.135172367095947, 0.14951306581497192, -2.1017966270446777, -3.0039680004119873, 0.16846...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.728141784667969, -3.149296998977661, -0.1407729983329773, -4.941493034362793, -3.7846250534057617, -0.5399360060691833, -6.498748779296875, -2.970737934112549, -0.8937919735908508, -6.18998384475708, -3.615403890609741, 0.7309839725494385, -5.107162952423096, -1.925192952156067, 0.229...
[ -1154006.5 ]
[ -7.863918304443359, -5.66475248336792, -0.7677373290061951, -0.40172889828681946, 1.013439416885376, 0.32031872868537903, 1.5810515880584717, -0.9890174269676208, 1.292439341545105, 0.8947636485099792, 0.17507816851139069, -1.8592867851257324, 7.333108901977539, 1.4074296951293945, -0.96...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.9815659523010254, -2.1267929077148438, 1.6989079713821411, -2.8324708938598633, -2.7244560718536377, 2.0230700969696045, -2.3556759357452393, -0.7917910218238831, 1.931535005569458, -1.4913820028305054, 0.21441900730133057, 1.5873550176620483, -0.2183309942483902, -0.020478999242186546,...
[ -1154029.25 ]
[ 1.3369396924972534, -5.368108749389648, -1.957696795463562, 1.7576156854629517, -0.6220141053199768, -0.6105045676231384, -0.09126316010951996, 12.628739356994629, 1.0904003381729126, -4.941863059997559, 1.4044342041015625, 2.4791462421417236, 0.7050476670265198, 0.6244320273399353, 0.17...
[H+:25].[H+:28].[H+:70].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)/[C:35](=[C:34]\3/[C-:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[C:6]4=[C-:7][C:8](=[C:9]([C:4](=[C:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])/[O+:10]=[C:11](\[H:26])/[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17]...
[ -1.6295729875564575, -2.4285740852355957, 1.829110026359558, -1.1351890563964844, -2.7802469730377197, 0.7773630023002625, -2.282957077026367, -1.1644279956817627, 1.584915041923523, -1.785220980644226, -0.17403000593185425, 1.0833979845046997, -0.4830099940299988, -0.22799700498580933, ...
[ -1153392 ]
[ 69.81475830078125, 66.52220153808594, -145.38873291015625, -28.51667594909668, 18.486709594726562, 46.16685104370117, -105.31240844726562, -174.746337890625, 109.51575469970703, 46.03942108154297, 118.3718490600586, -90.08583068847656, -538.494873046875, 447.8243103027344, -67.2259445190...
[H+:24].[H+:47].[H+:70].[H:28][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[C@:29]2([C:34](=[C:33]([C:31](=[O:32])[N:30]2[C:53]([H:54])([H:55])[C:56]([H:71])([H:72])[N:57]3[C-:58]([C:59]([O:61][C:62]([C:63]3([H:64])[H:65])([H:66])[H:67])([H:60])[H:68])[H:69])[O:51][H:52])[C:35](=[O:36])[C:37]4=[C:38]([C:39]5=[C:44]([O:45]4)[C:4...
[ -2.340034008026123, -3.2329699993133545, -1.4825359582901, -1.1997809410095215, -3.5428290367126465, -1.394461989402771, -2.855436086654663, -2.712246894836426, -0.41041499376296997, -2.4546968936920166, -1.7407150268554688, 0.24538199603557587, -1.37198805809021, -1.190479040145874, -0....
[ -1153354.75 ]
[ 69.91124725341797, -52.99318313598633, -156.89833068847656, -46.53914260864258, 13.525923728942871, 4.108879566192627, -142.9044189453125, -143.02345275878906, 2.6084659099578857, -4.372529029846191, 60.0501823425293, 31.047351837158203, 63.753578186035156, 192.5247802734375, 144.2531433...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 1.0092400312423706, 4.406105995178223, 2.3682548999786377, 1.4200220108032227, 3.885571002960205, 3.2401061058044434, 1.5875630378723145, 3.944011926651001, 1.1716099977493286, 1.3199570178985596, 2.668292999267578, 0.7816749811172485, 0.6177570223808289, 1.7433370351791382, 1.5329760313...
[ -1154023.125 ]
[ -1.7160395383834839, 1.2945892810821533, 4.535950660705566, -0.7933308482170105, 0.12317716330289841, -0.6091669201850891, 2.117868185043335, -4.234347343444824, -7.509712219238281, 3.858271598815918, 1.1032534837722778, -4.237447261810303, 2.667945623397827, 2.557182788848877, -0.529227...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -7.104150772094727, -2.428035020828247, 0.7174320220947266, -6.427855014801025, -3.3522748947143555, 0.7878590226173401, -7.385793209075928, -2.33345103263855, -0.4144609868526459, -7.907951831817627, -2.3856139183044434, 1.3285670280456543, -6.295476913452148, -1.4748090505599976, 0.695...
[ -1153222.5 ]
[ -8.026955604553223, -162.65834045410156, -149.51156616210938, -38.840248107910156, 8.398380279541016, 2.967442512512207, -23.617778778076172, -40.30291748046875, 33.469783782958984, -48.8093147277832, 10.640103340148926, 51.71842956542969, -113.12948608398438, 205.43466186523438, 307.676...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ 2.3696560859680176, 6.159860134124756, -0.22364500164985657, 2.3999619483947754, 4.872518062591553, 0.06160600110888481, 3.6340420246124268, 4.022093772888184, -0.005377000197768211, 3.697848081588745, 3.059324026107788, 1.0313429832458496, 2.807281970977783, 2.032150983810425, 1.1131759...
[ -1154008.5 ]
[ -1.2124272584915161, 1.858025074005127, -0.4043863117694855, 3.661508321762085, -6.318266868591309, 3.715078830718994, 3.9026851654052734, 7.071493148803711, -13.305366516113281, 0.1481541097164154, -4.317960739135742, 2.402843475341797, -2.1912193298339844, -4.467336654663086, 4.0971431...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ 5.035107135772705, 4.994275093078613, 1.6854619979858398, 4.102903842926025, 5.067927837371826, 0.7549319863319397, 2.6501080989837646, 5.33555793762207, 1.028486967086792, 1.779765009880066, 4.724027156829834, 0.10150399804115295, 1.6597930192947388, 3.366802930831909, 0.106398999691009...
[ -1154004.75 ]
[ 1.730454444885254, 0.5576632022857666, 0.30414295196533203, -5.86158561706543, -1.4117863178253174, -1.729814052581787, 2.154161214828491, 6.165505886077881, 4.961367130279541, -2.387218952178955, -3.6874990463256836, -3.9999096393585205, -2.3323285579681396, -1.2759493589401245, -1.4115...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.7475459575653076, 4.370879173278809, 0.23264600336551666, -1.5454250574111938, 4.082495212554932, -0.8040090203285217, -2.2486939430236816, 3.2904839515686035, 0.982375979423523, -1.4815750122070312, 2.1748011112213135, 1.0976170301437378, -0.222338005900383, 2.02042293548584, 0.55030...
[ -1154030.125 ]
[ 2.0448286533355713, 3.8526458740234375, -2.9626708030700684, 0.20246945321559906, 0.0385889895260334, 0.7395538687705994, -1.312963604927063, -8.000271797180176, 4.948218822479248, -3.342414379119873, -0.6531395316123962, 1.53762686252594, -4.20921516418457, 1.3044458627700806, 2.6621730...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.6038860082626343, -1.95803701877594, -2.0149059295654297, -2.464329957962036, -2.418989896774292, -2.4980030059814453, -2.0411109924316406, -1.6113890409469604, -0.7237669825553894, -1.1670310497283936, -0.9816150069236755, 0.12236099690198898, 0.13742899894714355, -0.6760159730911255, ...
[ -1154023.875 ]
[ 1.4716062545776367, -1.4520010948181152, -4.911137104034424, 1.7703964710235596, 0.34563717246055603, -0.5466967225074768, 0.03630746901035309, 3.621995449066162, 11.243559837341309, -4.904294967651367, -0.6376325488090515, 0.05158677324652672, 1.8667396306991577, -1.2967498302459717, 2....
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 0.04128500074148178, 0.009990000165998936, -3.9119179248809814, 0.29125601053237915, 0.38467299938201904, -4.903360843658447, 0.4393349885940552, 1.0240180492401123, -3.018886089324951, 0.20473000407218933, 0.8565329909324646, -1.6831049919128418, -0.38311299681663513, -0.2856940031051636,...
[ -1154027 ]
[ -1.4494658708572388, -3.8188655376434326, -3.6365373134613037, -0.8689139485359192, -1.7833455801010132, 1.0562736988067627, 1.237780213356018, 6.833204746246338, 9.940755844116211, 1.7294073104858398, 1.3364475965499878, -1.274540662765503, -0.22119712829589844, 2.369544267654419, -0.31...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.139133930206299, -4.156335830688477, 1.4330869913101196, -5.055026054382324, -4.912467002868652, 0.6496729850769043, -6.038694858551025, -4.308343887329102, 2.0240719318389893, -4.2503509521484375, -4.19517183303833, 2.065048933029175, -5.2518181800842285, -2.861686944961548, 0.858169...
[ -1153999.5 ]
[ 3.4030537605285645, -6.690422534942627, -1.4254268407821655, -0.6828088164329529, 0.6130658984184265, 2.7137930393218994, 1.0608474016189575, 0.36316362023353577, -0.46966102719306946, -1.0611106157302856, -0.4742133915424347, -0.3703579902648926, -6.251204013824463, 4.327784538269043, 1...
[H+:14].[H+:17].[H+:61].[H:70][c:7]1[c:6]([c:5]([c:10]([c:9]([c:8]1[C@:20]2([C:26](=[C:24]([C:22](=[O:23])[N:21]2[C:49]([H:50])([H:51])[C:52]([H:67])([H:68])[N:53]3[C-:60]([C:58]([O:57][C:56]([C:54]3([H:55])[H:66])([H:64])[H:65])([H:59])[H:63])[H:62])[O-:25])/[C:27](=[C:28]\4/[C:29](=[C:30]([C-:31]5[C:32](=[C:33]4[H:34...
[ -2.8309390544891357, -4.446953773498535, -0.8952929973602295, -2.111876964569092, -5.48488187789917, -0.43178901076316833, -0.9248700141906738, -6.068987846374512, -1.07846200466156, 0.17981499433517456, -5.87559700012207, -0.39517900347709656, 0.4920470118522644, -4.686704158782959, -0....
[ -1153328 ]
[ 177.19793701171875, -51.80016326904297, -175.1545867919922, 16.556140899658203, 108.3534927368164, -165.21897888183594, -143.8612518310547, -171.25437927246094, 126.2334213256836, 47.713905334472656, -120.11285400390625, 32.01002883911133, -55.87562561035156, 122.43761444091797, 271.8350...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -0.28392499685287476, -6.01242208480835, -1.6658990383148193, -1.0585449934005737, -5.5072431564331055, -0.7252089977264404, -2.4334230422973633, -4.953060150146484, -0.968271017074585, -2.799201011657715, -3.9311399459838867, -0.06440799683332443, -2.2187249660491943, -2.6927120685577393,...
[ -1154006.25 ]
[ 1.0745294094085693, -1.2799183130264282, -0.16470935940742493, -3.9583239555358887, 4.003632068634033, 1.7905447483062744, -2.277117967605591, -7.028806209564209, -4.4772868156433105, 0.620084822177887, 6.280055999755859, 5.051419734954834, -3.2886884212493896, 2.622387409210205, 3.07292...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -6.828557014465332, -2.615212917327881, -1.1157410144805908, -6.257497787475586, -2.2035210132598877, -0.0004949999856762588, -5.5772600173950195, -3.109671115875244, 0.983132004737854, -4.739840984344482, -2.4213199615478516, 1.8927860260009766, -3.751791000366211, -1.592507004737854, 1...
[ -1154008.75 ]
[ -1.634313941001892, 1.124405026435852, -0.5953474044799805, 2.94630765914917, 0.29602837562561035, 4.498789310455322, -8.997896194458008, -10.761284828186035, -3.293842077255249, 5.942234516143799, 0.5057811141014099, 1.1927545070648193, 3.1546242237091064, 5.324524879455566, 1.790309906...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.9825100898742676, -1.0990569591522217, -2.8594729900360107, -2.1945691108703613, -0.2684760093688965, -3.091125011444092, -3.426129102706909, -1.0140429735183716, -1.675199031829834, -2.6767749786376953, -1.0886110067367554, -0.6013590097427368, -1.330278992652893, -1.3477040529251099, ...
[ -1153436.25 ]
[ 83.1052474975586, -26.338472366333008, -195.28858947753906, -23.244043350219727, -30.17097282409668, 3.288215398788452, -119.55563354492188, 6.534651756286621, 62.80791473388672, 5.025920867919922, -5.0125579833984375, -17.44240951538086, 35.394752502441406, 55.075321197509766, 128.93615...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -0.7217770218849182, -4.981322765350342, -0.06410600244998932, -1.8729690313339233, -5.04633903503418, -0.70489501953125, -3.1805789470672607, -4.508738994598389, -0.20130200684070587, -3.092834949493408, -3.7181849479675293, 0.9643579721450806, -2.388921022415161, -2.5501348972320557, 0...
[ -1154005 ]
[ 2.5509963035583496, -1.3729091882705688, 1.4986892938613892, -6.68287467956543, 1.2787419557571411, 3.4829721450805664, -3.848834753036499, -7.388455867767334, -8.331489562988281, 1.3116710186004639, 2.815842390060425, 1.6152020692825317, 2.4034743309020996, 6.078541278839111, 4.64025068...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -8.007476806640625, -0.9388309717178345, -2.1756339073181152, -7.683646202087402, -0.3805939853191376, -3.0564889907836914, -9.089776039123535, -0.9119880199432373, -2.08256196975708, -7.653926849365234, -1.9679210186004639, -2.260737895965576, -7.49212121963501, -0.33913499116897583, -0...
[ -1154006 ]
[ 0.6136137843132019, -4.07298469543457, -8.386909484863281, -1.0568653345108032, -1.2762789726257324, 1.4372661113739014, 1.2589411735534668, 0.1642267256975174, 0.1795356720685959, -1.185754656791687, 1.8132365942001343, -0.1713641881942749, -2.845430850982666, 4.023133754730225, 7.08398...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -2.0972089767456055, -2.4057810306549072, 3.27366304397583, -2.582524061203003, -3.162980079650879, 3.8884100914001465, -2.7625699043273926, -2.4473769664764404, 2.0324950218200684, -2.2106080055236816, -1.7677940130233765, 0.977403998374939, -1.2037039995193481, -0.8269820213317871, 1.1...
[ -1154019.25 ]
[ 1.3418928384780884, 0.13229374587535858, 3.8895819187164307, 1.5313538312911987, 1.6290963888168335, 0.3435122072696686, -2.034858226776123, 2.2863969802856445, -9.076872825622559, -2.4215900897979736, -1.7238398790359497, -0.16056609153747559, -2.2983951568603516, 1.0990580320358276, -2...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -6.925786018371582, 2.792834997177124, -0.6506609916687012, -6.334849834442139, 3.37774395942688, -1.3577359914779663, -6.744892120361328, 3.170861005783081, 0.3576889932155609, -7.982854843139648, 2.849000930786133, -0.895999014377594, -6.571187973022461, 1.417860984802246, -0.734099984...
[ -1154006.625 ]
[ 1.6290714740753174, 9.007429122924805, 1.5293641090393066, -1.6052138805389404, -0.6888102293014526, 1.3177851438522339, -0.7097672820091248, -0.33369478583335876, -2.0213398933410645, 1.171820044517517, -0.4025886058807373, 0.28866323828697205, -3.825108766555786, -7.585348606109619, -1...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -1.8882800340652466, -2.4043309688568115, -3.018821954727173, -2.0645289421081543, -3.344499111175537, -3.5387589931488037, -0.9483940005302429, -2.6999869346618652, -2.0164060592651367, -0.5445610284805298, -1.6994739770889282, -1.1872450113296509, -0.9641100168228149, -0.3840070068836212...
[ -1154029.75 ]
[ -4.349222660064697, 1.8276525735855103, -3.2678215503692627, -0.5057467222213745, 1.8313724994659424, -0.22584673762321472, 6.637596607208252, 0.8239381313323975, 8.321280479431152, 2.96517276763916, -5.665657043457031, -0.6355230212211609, 0.6819870471954346, -2.4996609687805176, 0.2284...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -6.688538074493408, -5.091425895690918, -1.4952189922332764, -5.779990196228027, -4.612508773803711, -0.668304979801178, -4.622101783752441, -3.760590076446533, -1.0903199911117554, -4.558004856109619, -2.6590209007263184, -0.20565000176429749, -3.499875068664551, -1.7934390306472778, -0...
[ -1154007.625 ]
[ -1.0255087614059448, -1.4060860872268677, -0.690747857093811, 5.012259006500244, 7.5257158279418945, 0.710860550403595, 2.5264534950256348, -6.007859230041504, -5.177037239074707, -0.4844600558280945, 5.297056674957275, 3.37642502784729, -0.4982239007949829, 1.8097277879714966, 4.3396210...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -6.916406154632568, -4.157155990600586, 0.1750349998474121, -5.603370189666748, -4.175065040588379, 0.05650100111961365, -4.670547008514404, -3.355531930923462, 0.8951240181922913, -3.72798490524292, -2.7624940872192383, 0.024678999558091164, -2.8207170963287354, -1.865378975868225, 0.52...
[ -1154008.875 ]
[ -1.7760682106018066, -0.8714219331741333, 0.22552181780338287, 7.205653190612793, 6.007589817047119, 0.8989495635032654, -3.336388111114502, -3.737788438796997, 7.48667049407959, 4.037911415100098, 3.8818018436431885, -3.5355679988861084, -1.1820193529129028, -0.5248242616653442, -0.4112...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -4.91243314743042, -2.4337069988250732, 0.04539100080728531, -4.428125858306885, -3.5932650566101074, -0.3560490012168884, -3.3805770874023438, -4.394045829772949, 0.3610210120677948, -2.7417349815368652, -3.7231600284576416, 1.4270880222320557, -2.0505220890045166, -2.567168951034546, 1...
[ -1154007.5 ]
[ -2.3595170974731445, 2.0798661708831787, 1.0659772157669067, 4.488006591796875, -4.814268589019775, 4.172980308532715, -4.916933536529541, -8.657703399658203, -6.772090911865234, 2.839402198791504, 2.5017573833465576, 1.3323019742965698, 3.7020857334136963, 6.081311225891113, 3.598288536...
[H+:25].[H+:60].[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C-:11]([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H...
[ 1.7572710514068604, 2.5453391075134277, 3.0270979404449463, 1.9266959428787231, 3.348681926727295, 3.6602530479431152, 1.6985729932785034, 3.2554891109466553, 1.662600040435791, 1.3984860181808472, 2.3393850326538086, 0.5757309794425964, 1.374899983406067, 0.8122959733009338, 0.468914985...
[ -1153340.125 ]
[ 26.975553512573242, -58.2563591003418, -100.54771423339844, -7.843115329742432, 25.315763473510742, 36.92961120605469, -30.40410804748535, -87.91146087646484, -5.695547103881836, -17.89485740661621, 4.047865390777588, -81.29312896728516, 70.81517791748047, 367.90283203125, 171.6788024902...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ -3.5691020488739014, -2.1578168869018555, 1.9406160116195679, -2.646435022354126, -2.6436140537261963, 1.6114250421524048, -4.242034912109375, -1.5505160093307495, 0.8632050156593323, -3.540719985961914, -0.6959739923477173, 0.05452499911189079, -2.258821964263916, -0.26255500316619873, ...
[ -1154021.625 ]
[ 2.1768603324890137, -2.5093834400177, 4.199386119842529, -0.3052777647972107, 0.45126062631607056, 0.423392653465271, -3.0214624404907227, 4.938729763031006, -8.915631294250488, -2.1566407680511475, 0.5059483051300049, -0.9685774445533752, -1.982485294342041, 2.341582775115967, -0.871488...
[H+:14].[H+:61].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C-:13]([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([...
[ -0.29666900634765625, -3.8832550048828125, -0.9802449941635132, 0.8128200173377991, -4.543828010559082, -0.5159509778022766, 2.241595983505249, -4.299461841583252, -1.0021870136260986, 2.8249928951263428, -3.433116912841797, -0.24031299352645874, 2.291785955429077, -2.2915000915527344, -...
[ -1153286.875 ]
[ 101.2422866821289, 19.688339233398438, -104.63143920898438, 27.467317581176758, 217.96273803710938, -314.390380859375, -95.75900268554688, -174.9129180908203, 96.60847473144531, 96.16691589355469, 7.060699939727783, 39.66684341430664, -46.79650115966797, 101.51770782470703, 244.940292358...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -3.6775989532470703, -5.222454071044922, -0.8429009914398193, -3.592663049697876, -5.016633987426758, -1.9119189977645874, -4.317944049835205, -6.082964897155762, -0.669064998626709, -2.679502010345459, -5.3968000411987305, -0.4371330142021179, -4.2942118644714355, -4.127513885498047, -0...
[ -1154006.125 ]
[ 6.6130571365356445, -4.173677444458008, -5.202765941619873, -0.14347603917121887, -0.907403290271759, 1.9640302658081055, 0.4932161867618561, 1.17927885055542, -0.06266945600509644, -1.9645034074783325, -0.2913585901260376, -0.9244008660316467, -7.217991828918457, 1.8835320472717285, 4.3...
[H+:60].[H+:74].[H:55][C-:54]1[C+:53]([C-:52]([C+:51]([C-:50]([C+:49]1[C-:48]([H:63])[N:9]([C+:10]([C+:12]2[C+:17]([C-:16]([C+:15]([C-:14]([C+:13]2[H:47])[H:46])[C-:20]([H:45])[N-:21][O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C+:30]3[C+:31]([C-:32]([C+:33]([O:34]3)[H:...
[ -5.767007827758789, -3.879650115966797, -0.6817190051078796, -6.061479091644287, -4.5943989753723145, -0.044172998517751694, -4.716434001922607, -4.150308132171631, -1.2086080312728882, -6.472689151763916, -3.7482590675354004, -1.6061899662017822, -5.561637878417969, -2.844825029373169, ...
[ -1153133 ]
[ 4.92965841293335, -261.9865417480469, -304.106201171875, -27.119789123535156, -64.33343505859375, 52.047386169433594, -44.341670989990234, -21.77461814880371, 10.799206733703613, 12.733281135559082, -23.54433822631836, 25.613664627075195, 51.573001861572266, 336.3025207519531, 333.684600...
[H:50]/[C-:38]=[C:39]\1/[C-:44]([C:43](=[C:42]([C:41](=[C:40]1[H:49])[H:48])[H:47])[H:46])/[O+:45]=[C-:37]/[C:35](=[O:36])[C:34]2=[C:33]([C:31](=[O:32])[N:30]([C@@:29]2([H:73])[C:6]3=[C:5](/[C:4](=[O+:3]\[C:1]([H:2])([H:75])[H:76])/[C:9](=[O+:10]\[C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])...
[ -1.6216479539871216, -2.829991102218628, -2.635364055633545, -1.3550490140914917, -1.7790600061416626, -2.935633897781372, -1.9282499551773071, -2.9453670978546143, -1.4157129526138306, -1.2446149587631226, -2.6000070571899414, -0.40588998794555664, -0.032319001853466034, -2.16560602188110...
[ -1153329.5 ]
[ 79.0809326171875, -12.91136646270752, -195.99851989746094, -1.6559587717056274, -16.268320083618164, 2.2584683895111084, -159.85482788085938, -73.84854125976562, 41.81044387817383, -18.483158111572266, 1.368788480758667, 9.17918586730957, 141.41542053222656, 132.4639434814453, 94.5550308...
[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12]([H:17])([H:18])[C:13]([H:14])([H:15])[H:16])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C:...
[ -1.7366909980773926, -5.223625183105469, -1.2749229669570923, -2.173151969909668, -4.645672798156738, -0.17300400137901306, -3.537558078765869, -4.043259143829346, -0.01726599968969822, -3.5722060203552246, -2.985491991043091, 0.9232199788093567, -2.7472729682922363, -1.903749942779541, ...
[ -1154006 ]
[ 1.6899194717407227, -1.496938943862915, 0.03114677593111992, -3.2858591079711914, 4.165456295013428, 3.7719485759735107, -4.755794525146484, -11.351346969604492, -6.343019485473633, -1.7554290294647217, 6.5909013748168945, -0.21128247678279877, 4.617704391479492, 3.584486722946167, 4.510...
[H+:16].[H+:17].[H:46][c:29]1[c:30]([c:31]2[c:32]([c:33]([c:28]1/[C:27](=[C:26]/3\[C:24](=[O:25])[C:22](=[O:23])[N:21]([C@@:20]3([H:69])[c:8]4[c:7]([c:6]([c:5]([c:10]([c:9]4[H:19])[O:11][C:12](=[C:13]([H:14])[H:15])[H:18])[O:4][C:3]([H:72])([H:73])[C:2](=[C:1]([H:75])[H:76])[H:74])[H:71])[H:70])[C:49]([H:50])([H:51])[C...
[ -0.6556969881057739, -5.489935874938965, -1.256531000137329, 0.07633300125598907, -6.250732898712158, -0.4615119993686676, 1.5658199787139893, -6.172463893890381, -0.26191601157188416, 2.184478998184204, -5.295061111450195, -0.9457889795303345, 1.948449969291687, -4.115781784057617, -0.8...
[ -1153287.375 ]
[ 55.52576446533203, 48.8179817199707, -100.84282684326172, 70.3966293334961, 110.16261291503906, -107.53966522216797, -110.29175567626953, -175.24061584472656, 63.48540496826172, 100.69873046875, -103.95162963867188, -81.497802734375, -97.20709228515625, 197.35906982421875, 164.5925598144...
[H:48][c:41]1[c:42]([c:43]([c:44]2[c:39]([c:40]1[H:49])[C:38](=[C:37]([O:45]2)[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[c:6]4[c:7]([c:8]([c:9]([c:4]([c:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16]([H:17])([H:18])[H:19])[C:2...
[ 2.3376550674438477, 0.8989430069923401, 3.0742878913879395, 1.2685539722442627, 0.9916279911994934, 3.287808895111084, 2.6619479656219482, 1.4280680418014526, 1.8101270198822021, 2.0143089294433594, 0.9332720041275024, 0.7215099930763245, 1.101362943649292, -0.10382500290870667, 0.746235...
[ -1154028.625 ]
[ -1.286554217338562, -2.266263008117676, 4.841823577880859, 0.5944319367408752, -0.27490532398223877, -0.3134326636791229, 0.43755847215652466, 2.2495322227478027, -9.614937782287598, 2.2449891567230225, 2.7043941020965576, -2.26922869682312, 2.881744384765625, 4.170375823974609, 1.625339...
[H+:28].[H+:47].[H+:54].[H:46][C:43]1=[C-:42][C:41](=[C:40]([C:39]2=[C:44]1[O:45][C:37](=[C:38]2[H:50])[C:35](=[O:36])[C:34]3=[C:33]([C:31](=[O:32])[N:30]([C@@:29]3([H:73])[C:6]4=[C-:7][C:8](=[C:9]([C:4](=[C:5]4[H:74])[O:3][C:1]([H:2])([H:75])[H:76])[O:10][C:11]([H:25])([H:26])[C:12]([H:13])([H:14])[C:15]([H:24])([C:16...
[ -2.7803220748901367, -1.6747759580612183, 4.051768779754639, -1.6592450141906738, -2.073636054992676, 4.0530500411987305, -3.068876028060913, -1.4772030115127563, 2.5937159061431885, -2.373591899871826, -0.8957459926605225, 1.7293800115585327, -1.3301069736480713, -0.2709690034389496, 2....
[ -1153358.5 ]
[ 157.84353637695312, -127.11951446533203, -199.89219665527344, -53.19459915161133, 16.779598236083984, 10.708245277404785, -114.45149230957031, -83.2683334350586, 107.89558410644531, -82.82686614990234, -36.41079330444336, -143.9221954345703, 75.0394515991211, 70.51261138916016, 230.74777...
[H+:74].[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9](/[C:48](=[C:49]\3/[C-:50]([C:51](=[C:52...
[ -7.33238410949707, -1.8572230339050293, -2.084415912628174, -6.586700916290283, -2.375370979309082, -2.8931009769439697, -7.446747779846191, -0.7643910050392151, -2.568018913269043, -8.244640350341797, -2.451046943664551, -2.0373079776763916, -6.713788032531738, -1.9604949951171875, -1.0...
[ -1153010.125 ]
[ -66.57077026367188, 16.325820922851562, -302.2812194824219, -48.83887481689453, 20.61747169494629, 9.85023021697998, -4.199843883514404, -47.61322021484375, 30.737207412719727, -5.6747145652771, 9.592844009399414, -7.377910614013672, 76.45854187011719, -31.835725784301758, 310.2322082519...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -7.5858659744262695, -1.7516469955444336, -1.6840519905090332, -7.36102819442749, -1.3302149772644043, -2.6660289764404297, -8.659976959228516, -1.8073359727859497, -1.5292739868164062, -7.134667873382568, -2.742990016937256, -1.61381995677948, -7.0796661376953125, -0.9082409739494324, -...
[ -1154005.25 ]
[ 0.658963143825531, -5.580749988555908, -7.468765735626221, -0.7869677543640137, -1.071812629699707, 1.6733595132827759, 1.2403331995010376, 0.3497757017612457, 0.03503389656543732, -1.4447771310806274, 1.6682746410369873, -0.41353729367256165, -2.9731366634368896, 4.984366416931152, 6.33...
[H:19][c:16]1[c:17]([c:12]([c:13]([c:14]([c:15]1/[C:20](=[N:21]/[O:22][C:23]([H:24])([H:25])[C@:26]([H:44])([C:27]([H:40])([H:41])[O:28][C:29]([H:38])([H:39])[C:30]2=[C:31]([C:32](=[C:33]([O:34]2)[H:35])[H:36])[H:37])[O:42][H:43])/[H:45])[H:46])[H:47])[C:10](=[O:11])[N:9]3[C@:48]([C@@:64]([C:70]([C:71]([C@@:8]3([H:76])...
[ -5.156494140625, -3.312872886657715, 0.9119899868965149, -4.543570041656494, -3.860297918319702, 1.6280289888381958, -5.068809986114502, -3.7643940448760986, -0.07694599777460098, -6.199756145477295, -3.3102829456329346, 1.232159972190857, -4.669082164764404, -1.97804594039917, 0.8422930...
[ -1154005.75 ]
[ -7.888914108276367, -7.249344825744629, 2.0876781940460205, -0.32461851835250854, 0.9479963183403015, -1.2930049896240234, 0.3035773038864136, 0.9282618761062622, 1.4605638980865479, 3.361910581588745, -1.6951738595962524, -1.2580565214157104, 7.81576681137085, -0.6842116117477417, -2.38...