smiles
stringlengths
10
447
coords
listlengths
6
189
energy
listlengths
1
1
forces
listlengths
6
189
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])/[C:1](=[N:10]\[O:12][H:4])/[H:5]
[ -2.196345090866089, -0.3538439869880676, -0.38590699434280396, 1.0169589519500732, -0.22670100629329681, -0.2740260064601898, 2.341423988342285, 0.1157580018043518, 0.26706400513648987, -0.38120999932289124, 0.6392030119895935, 0.47202301025390625, -3.1943891048431396, -0.9293980002403259,...
[ -284202.1875 ]
[ -72.6470947265625, -56.8813591003418, 38.89942169189453, -0.012621879577636719, -67.00666809082031, -91.56547546386719, 16.76161766052246, 41.85500717163086, 101.55003356933594, -66.09701538085938, 75.8711166381836, 0.8407032489776611, 39.58388900756836, 21.0295467376709, -8.156195640563...
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9]
[ 1.4709529876708984, -0.5553190112113953, -0.027543000876903534, -0.03725999966263771, -0.4873279929161072, 0.5186219811439514, -3.130671977996826, 0.02842099964618683, -0.3273259997367859, 1.1748520135879517, 2.2807810306549072, 1.0074169635772705, 2.6737918853759766, 0.9559329748153687, ...
[ -284192.5 ]
[ -46.756675720214844, -56.33981704711914, -8.046124458312988, 73.90254974365234, -85.15168762207031, -75.87696075439453, -140.7240753173828, 92.33650970458984, -30.61420440673828, 6.405458927154541, -51.42317581176758, -62.766563415527344, -42.69557189941406, 2.112670660018921, 41.6147994...
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.842647075653076, 0.577226996421814, -0.3212670087814331, 0.8640469908714294, -0.30000799894332886, 0.11341699957847595, -2.491405963897705, -0.010331000201404095, -0.20455600321292877, 2.4832708835601807, 1.1176300048828125, -1.1997740268707275, 3.5285210609436035, -0.3301669955253601, ...
[ -284262 ]
[ 16.32278060913086, -29.1617374420166, -44.86581039428711, -93.87554931640625, 62.424415588378906, 89.23783874511719, 7.046169757843018, 38.36823272705078, -43.203407287597656, 27.411479949951172, -18.818161010742188, -16.25564956665039, -49.939544677734375, -4.941917419433594, -25.502180...
[H:6][C:2]([H:7])([C:1](=[N:11][N:10]([H:4])[H:5])[C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 0.028690999373793602, -0.011742999777197838, 0.05028900131583214, 1.0670959949493408, -1.1002620458602905, 0.49232399463653564, -1.4662179946899414, -0.2381249964237213, -0.1188339963555336, 2.1013059616088867, 2.3886630535125732, -0.3359549939632416, 2.08976411819458, 0.6832249760627747, ...
[ -284295.53125 ]
[ -5.046187877655029, 80.83509063720703, -33.69164276123047, -84.95642852783203, 6.884426116943359, 4.643782138824463, 6.423455238342285, 39.1345329284668, 46.20193099975586, -40.969947814941406, -67.0582504272461, 43.645503997802734, 35.264793395996094, 2.5213472843170166, 3.1107406616210...
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5]
[ -2.5179030895233154, 0.3162809908390045, 0.23792199790477753, 0.41144201159477234, -1.5137039422988892, -0.19054600596427917, 0.7684569954872131, 1.2954130172729492, 0.3150469958782196, -2.8505570888519287, 1.0179179906845093, -0.7915359735488892, -3.4585249423980713, 0.33837801218032837, ...
[ -284208.125 ]
[ -50.471126556396484, 26.920198440551758, -18.719430923461914, -87.5871353149414, -16.4127197265625, 41.082515716552734, 41.57253646850586, 57.502197265625, -62.47486877441406, 37.96482849121094, -58.24018096923828, 63.397037506103516, 69.77049255371094, -0.9326198101043701, -33.194766998...
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9]
[ 1.5316450595855713, -0.8598359823226929, -0.2587209939956665, -0.7789450287818909, -0.8181059956550598, 0.6231840252876282, -1.9866139888763428, -0.07389199733734131, 0.08190099895000458, 3.750494956970215, 1.0866810083389282, 0.49188101291656494, 1.0901219844818115, -1.7838040590286255, ...
[ -284268.90625 ]
[ -114.5807113647461, -2.8500640392303467, -19.404165267944336, 7.284306526184082, -11.868040084838867, 23.474063873291016, -25.489099502563477, 60.80288314819336, -66.16545867919922, -98.52666473388672, -32.929725646972656, -47.70289611816406, 40.291473388671875, 8.24135971069336, 6.71074...
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6]
[ -0.6030489802360535, 2.0394279956817627, -0.027439000084996223, -0.9355199933052063, 0.5061200261116028, 0.04491899907588959, 2.3695530891418457, -0.23885099589824677, 0.31266000866889954, 0.297544002532959, 1.989400029182434, -0.7278389930725098, -1.568269968032837, 2.5120460987091064, ...
[ -284247.03125 ]
[ -30.460006713867188, -6.730940818786621, -4.378913402557373, -61.021671295166016, -43.493492126464844, 5.056984901428223, 2.923902750015259, 6.5493574142456055, -1.3768105506896973, -23.321626663208008, 19.571754455566406, 24.80618667602539, 64.34879302978516, -21.417552947998047, 46.641...
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4]
[ -1.9114309549331665, -0.06996700167655945, 0.5627930164337158, -0.3691819906234741, 0.11718399822711945, 0.5705479979515076, 2.1320838928222656, -0.20482100546360016, -0.0728520005941391, -2.0593531131744385, -0.3488610088825226, -1.4613269567489624, -2.055706024169922, -1.0486129522323608...
[ -284236.59375 ]
[ -22.386964797973633, 66.57795715332031, 34.43121337890625, -20.75857162475586, 28.5067081451416, 37.60994338989258, 51.535953521728516, 26.516284942626953, -47.712467193603516, -28.666072845458984, 24.433032989501953, 55.787628173828125, -4.655109882354736, 13.301046371459961, -13.394169...
[H+:8].[H:7]/[C:2](=[N:11]\[O-:13])/[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6]
[ -1.477020025253296, -1.411944031715393, -0.7925500273704529, 0.9481189846992493, -0.2783620059490204, 0.86005699634552, -1.122933030128479, 1.0496180057525635, -0.4267610013484955, -2.622565984725952, -1.3625839948654175, -1.2825520038604736, -0.33252501487731934, -1.2911579608917236, -1...
[ -284106.40625 ]
[ 12.751871109008789, -39.95760726928711, 11.572875022888184, -76.85277557373047, -45.81571578979492, 26.670032501220703, -9.510518074035645, -3.898468494415283, -23.264883041381836, 85.86856079101562, 1.0295144319534302, 13.037837028503418, -87.24847412109375, -22.374526977539062, 6.73733...
[H:8][C:3]1([O:14][C:2](=[N:10][O:12][C:1]([H:4])([H:5])[H:6])[N:11]([O:13]1)[H:7])[H:9]
[ -3.0282320976257324, -0.07036200165748596, 0.41512399911880493, 0.20210599899291992, 0.33951300382614136, -0.2169090062379837, 1.918455958366394, -0.9163770079612732, -0.042458001524209976, -3.8104469776153564, 0.3745810091495514, -0.18649299442768097, -3.557744026184082, -1.02190995216369...
[ -284239.78125 ]
[ -48.54279708862305, -0.24970664083957672, 44.39760971069336, -104.30992126464844, -0.678622841835022, 4.149108409881592, 20.111186981201172, -67.56369018554688, 58.34577941894531, 1.0971477031707764, 12.519796371459961, -14.469565391540527, 31.73671531677246, 19.145633697509766, -9.83864...
[H+:5].[H:4]/[C-:1]=[N:10]/[O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9]
[ 2.7713699340820312, -1.1778199672698975, -0.08753199875354767, 0.42100998759269714, 1.2529510259628296, -0.34585699439048767, -2.2991321086883545, 0.042243000119924545, -0.11149200052022934, 2.546329975128174, -2.3059520721435547, 0.04504600167274475, 4.072875022888184, -0.9251199960708618...
[ -284185.84375 ]
[ -42.80658721923828, -38.54062271118164, -0.03682092949748039, 80.24320983886719, 30.675600051879883, 1.1282517910003662, -9.666401863098145, -194.50714111328125, 26.128387451171875, 25.776445388793945, 40.25341033935547, 1.1226500272750854, -109.9876708984375, -0.6065700054168701, 35.375...
[H:6][C:2]([H:7])([C:1](=[N:11][N:10]([H:4])[H:5])[C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 0.0878790020942688, 0.1142129972577095, -0.08724299818277359, 0.9089760184288025, -0.9596160054206848, 0.48792698979377747, -1.4050649404525757, -0.15158699452877045, -0.08168099820613861, 2.170053005218506, 2.3877110481262207, 0.22293700277805328, 2.226850986480713, 0.4452809989452362, ...
[ -284261.40625 ]
[ -122.1911849975586, 32.40651321411133, -3.187967300415039, -7.271536350250244, -58.15481185913086, -38.96007537841797, -62.187782287597656, -81.15150451660156, -1.796804666519165, -34.184139251708984, -88.29729461669922, -15.012774467468262, -6.2414469718933105, 39.01817321777344, -4.267...
[H+:9].[H:8][C-:3]1[C:2]([O:13][N:11](/[C:1](=[N:10]/[O:12][H:4])/[O:14]1)[H:5])([H:6])[H:7]
[ 0.5873839855194092, -0.14092600345611572, -0.1253339946269989, -2.1133289337158203, 0.034790001809597015, 0.2668890058994293, -1.366466999053955, 1.2791930437088013, -0.1488880068063736, 2.4617719650268555, 1.1994969844818115, 0.49413999915122986, 0.15276199579238892, -2.020646095275879, ...
[ -284197.71875 ]
[ 51.75419235229492, -43.5791130065918, 40.89277648925781, 34.158023834228516, -61.975067138671875, -48.39078140258789, -47.69285583496094, 85.93436431884766, 23.79314613342285, 34.48383331298828, -72.88207244873047, -36.067195892333984, 18.31954002380371, -36.6249885559082, -3.71827936172...
[H:8][C:3](=[O:13])[N:10]([H:7])[O:12][C:2](=[N:11][O:14][H:9])[C:1]([H:4])([H:5])[H:6]
[ -1.83754301071167, 1.3380800485610962, 0.41350600123405457, -0.8373559713363647, 0.38690799474716187, -0.10201700031757355, 2.2283730506896973, -0.42505699396133423, 0.020161999389529228, -1.520514965057373, 2.342784881591797, 0.27682098746299744, -2.0862479209899902, 1.119771957397461, ...
[ -284275.4375 ]
[ -23.851734161376953, -20.60691261291504, 26.96466827392578, 34.383026123046875, -36.08667755126953, -24.627094268798828, -22.891042709350586, 17.19584083557129, 28.70928192138672, 9.845163345336914, 18.149843215942383, 2.0492873191833496, 12.741701126098633, 6.312093257904053, -20.656232...
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O-:12]
[ -0.6852110028266907, 0.850284993648529, -0.6397079825401306, -1.5314220190048218, -0.1902959942817688, -0.011664999648928642, 1.4245359897613525, -0.6919090151786804, -0.6788529753684998, 2.360295057296753, 1.7403639554977417, 0.4140569865703583, -1.060628056526184, 1.1341650485992432, -...
[ -284245 ]
[ 26.15887451171875, 59.32191467285156, -35.89004135131836, -19.99925422668457, 6.532868385314941, 55.33258056640625, -7.082763195037842, 28.50038719177246, 6.628388404846191, -125.97149658203125, -33.878944396972656, 33.01261520385742, 29.363588333129883, -33.26826477050781, 54.7193489074...
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5]
[ -0.31268298625946045, -0.3809320032596588, 0.8630779981613159, -1.7532989978790283, -0.16339300572872162, 0.07289700210094452, 1.8641489744186401, -0.33569100499153137, -0.41729098558425903, 1.5592900514602661, 2.318873882293701, -0.29270800948143005, 1.8864949941635132, 1.648290991783142,...
[ -284280.90625 ]
[ 20.624908447265625, -1.4790544509887695, -91.21919250488281, 4.780473709106445, -62.738922119140625, -6.097710132598877, 73.2613296508789, -72.51995849609375, -71.51463317871094, -39.276275634765625, -43.30555725097656, 36.15027618408203, -60.135475158691406, 7.992548942565918, -39.63607...
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9]
[ 2.7171249389648438, -0.037122998386621475, 0.3038330078125, -0.5465729832649231, -0.40238699316978455, 0.18535900115966797, -2.585913896560669, 0.4551360011100769, -0.1324470043182373, 1.900046944618225, 1.6604249477386475, -0.09656299650669098, 3.743515968322754, -0.6311249732971191, 0....
[ -284291.375 ]
[ 57.14875030517578, -30.390560150146484, -11.473165512084961, 8.50721263885498, -17.387914657592773, 24.11191749572754, -92.36996459960938, 43.47507858276367, -16.290546417236328, -21.614944458007812, -0.5233585834503174, -4.4505391120910645, -59.2951545715332, 31.966995239257812, -8.3962...
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14]
[ 1.0560740232467651, 1.3290029764175415, -0.769195020198822, -0.5480129718780518, 0.30801600217819214, 0.9711430072784424, -1.6623879671096802, -0.14177000522613525, 0.03311999887228012, 1.591907024383545, 0.797527015209198, -1.5718920230865479, 0.1022220030426979, 1.7223860025405884, -1....
[ -284307.5625 ]
[ -36.53718948364258, -16.755342483520508, -14.486321449279785, 11.27042293548584, 8.889142036437988, 6.8209147453308105, 1.0807881355285645, -15.045316696166992, -2.794646978378296, -4.381526947021484, 5.062471389770508, 9.99101734161377, 11.53850269317627, -4.692948341369629, 3.670278549...
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 1.195011019706726, 0.2572230100631714, 0.15539099276065826, -0.03086799941956997, -0.4362559914588928, 0.635233998298645, -1.2618290185928345, 0.2211800068616867, -0.03967300057411194, 2.5777928829193115, -0.16074199974536896, -1.4576809406280518, 1.8692409992218018, -1.7067769765853882, ...
[ -284347.96875 ]
[ 15.327704429626465, -58.09587478637695, -38.885108947753906, -34.5303955078125, -10.64393424987793, 61.29939270019531, 10.409158706665039, -16.844703674316406, -34.78704071044922, -41.643619537353516, -44.96405029296875, 75.271484375, 6.913403034210205, 84.3036117553711, -23.262191772460...
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9]
[ 0.4323590099811554, -0.4073359966278076, -0.040713001042604446, -1.886098027229309, 0.19192899763584137, -0.3357430100440979, -2.5782880783081055, -0.9860039949417114, 0.02102299965918064, 2.685547113418579, -1.1278990507125854, -0.5276889801025391, 1.4356199502944946, 1.1805180311203003, ...
[ -284213.25 ]
[ 42.96794128417969, 64.74510955810547, 51.950801849365234, -143.9111785888672, -76.63780975341797, 11.47691535949707, 30.559537887573242, 5.995341777801514, 64.35569763183594, 2.1006736755371094, 78.92251586914062, 39.415096282958984, 5.350192070007324, 76.43975067138672, -37.818756103515...
[H:7]/[C:3](=[N:10]\[O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])/[N:11]([H:8])[O:14][H:9]
[ 3.109020948410034, -0.4405210018157959, -0.07723599672317505, 1.7728610038757324, 0.2773590087890625, -0.08718100190162659, -1.3409830331802368, -0.8602749705314636, 0.0303179994225502, 3.2918779850006104, -0.7429230213165283, 0.9593470096588135, 2.9861669540405273, -1.3880330324172974, ...
[ -284272.25 ]
[ 1.378114938735962, 14.812907218933105, -15.307204246520996, 8.118159294128418, 55.271114349365234, 39.70578384399414, 40.74799728393555, -56.694618225097656, 25.12582015991211, 5.05369758605957, 9.840127944946289, -2.0158448219299316, 5.536365032196045, 5.05943489074707, -5.6557688713073...
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]/[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4]
[ -0.5379049777984619, 1.1138750314712524, 0.6397340297698975, -0.5107809901237488, -0.3204759955406189, 0.16455599665641785, 1.9838919639587402, -0.05928400158882141, 0.02631700038909912, -0.21220199763774872, 1.3957970142364502, -1.3526610136032104, -1.5575549602508545, 1.444483995437622, ...
[ -284306.0625 ]
[ -48.50772476196289, 5.7462968826293945, -33.33498001098633, 17.99144172668457, 27.156023025512695, -1.1810659170150757, -25.42531967163086, -5.912199974060059, 25.823598861694336, -2.9132955074310303, 4.575320720672607, 19.109668731689453, 14.264461517333984, -10.321282386779785, -12.112...
[H+:4].[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O:14][H:6])[H:9]
[ 0.5199120044708252, -0.12100599706172943, -0.048197999596595764, -2.0328609943389893, 0.05787599831819534, -0.14163999259471893, -2.4027678966522217, -1.2266349792480469, -0.1881989985704422, 1.9365160465240479, -1.3372689485549927, 0.5256749987602234, 2.133510112762451, 1.411344051361084,...
[ -284210.84375 ]
[ -62.050960540771484, -28.173507690429688, 64.73389434814453, 10.715350151062012, 23.956003189086914, -72.44603729248047, 19.930021286010742, 19.137128829956055, 55.703575134277344, 6.844888687133789, 43.986480712890625, -56.17496109008789, -46.805091857910156, -37.049110412597656, 6.1989...
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9]
[ 2.7619988918304443, 0.21040700376033783, 0.18333199620246887, -0.6032180190086365, -0.6484889984130859, 0.3394010066986084, -2.6836469173431396, 0.4414849877357483, -0.3479450047016144, 1.5079900026321411, 1.8184950351715088, -0.48912400007247925, 3.837574005126953, -0.2481829971075058, ...
[ -284248.96875 ]
[ -16.613431930541992, 79.91979217529297, -13.144927978515625, 31.118459701538086, 11.332749366760254, -14.399168968200684, 103.76049041748047, -87.2481460571289, 78.00968170166016, 43.93157196044922, -42.02839279174805, 26.747798919677734, -54.34772491455078, 40.92508316040039, -10.977928...
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4]
[ -1.9390519857406616, 0.3024109899997711, 0.5392510294914246, -0.43809598684310913, 0.1352040022611618, 0.409404993057251, 2.198401927947998, -0.30524200201034546, 0.028473999351263046, -2.301922082901001, -1.2063390016555786, -0.5413789749145508, -2.3151910305023193, 0.015072000212967396, ...
[ -284231.09375 ]
[ -10.931621551513672, 68.59976196289062, 8.115110397338867, 66.00465393066406, 44.61707305908203, 46.78376388549805, -60.71455383300781, 58.71658706665039, 1.2435195446014404, -2.807516574859619, -7.568963050842285, -8.061561584472656, 19.474210739135742, 14.123311996459961, -75.062011718...
[H+:8].[H+:9].[H:7][C:3](=[O:14])[O:13]/[C:2](=[N:10]/[N-2:11])/[O:12][C:1]([H:4])([H:5])[H:6]
[ -0.05930199846625328, 2.0331339836120605, 0.25070899724960327, -0.3414340019226074, -0.262935996055603, -0.06657999753952026, 2.0841379165649414, -0.4977099895477295, -0.3402929902076721, 0.3842869997024536, 2.7851901054382324, -0.6011829972267151, 1.0190720558166504, 1.7225459814071655, ...
[ -284141.65625 ]
[ 49.89192199707031, 121.76049041748047, 80.87679290771484, -61.89830017089844, 116.17838287353516, -74.66841888427734, 36.04032897949219, 27.947307586669922, 89.16590118408203, -43.34799575805664, -46.51765823364258, 33.453155517578125, -71.42925262451172, 3.5091159343719482, -20.43724822...
[H:8][C:3](=[N+:11]=[O:14])[H:9].[H:6][C:2](=[O+:13][C:1](=[N-:10])[H:5])[H:7].[H:4][O-:12]
[ -1.5332260131835938, -0.36600199341773987, -0.483817994594574, 0.08651500195264816, -1.4923009872436523, 0.5077340006828308, 2.6216518878936768, 0.8562610149383545, -0.2939319908618927, -1.1224009990692139, 2.405949115753174, 0.7370290160179138, -2.2382090091705322, -0.5267099738121033, ...
[ -284181.40625 ]
[ 54.56632995605469, -3.1455135345458984, 96.04046630859375, 103.64368438720703, -51.893978118896484, 44.40059280395508, -65.56114196777344, 62.472015380859375, 67.37135314941406, -20.70716667175293, -6.568573474884033, -32.43135452270508, -84.77847290039062, 6.824823379516602, -97.2148284...
[H+:4].[H+:5].[H+:6].[H:9][C+:3]([O-:14])[O:13][C+:2]([N-:11][H:8])[N:10]([H:7])[O:12][C-3:1]
[ -2.253720998764038, -0.3919529914855957, 0.4912090003490448, 0.3466910123825073, 1.0010119676589966, 0.17849400639533997, 1.2521040439605713, -1.2434810400009155, 0.3401069939136505, -2.240402936935425, -1.7024379968643188, 1.081313967704773, -1.7847119569778442, 0.515529990196228, 1.338...
[ -284210 ]
[ -16.95244026184082, -62.16020584106445, 19.887367248535156, 14.200260162353516, -37.0955696105957, -38.85099411010742, -21.028785705566406, 53.28156661987305, -42.99845504760742, -7.802184104919434, 102.29817199707031, -39.54471206665039, -48.51292037963867, -66.9146499633789, -61.083076...
[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9]
[ -1.0793910026550293, 0.2187740057706833, 0.9128199815750122, -0.705498993396759, 1.4075829982757568, 0.09333200007677078, 1.8195970058441162, -0.7968230247497559, -0.25515300035476685, -2.759221076965332, -1.6089379787445068, -0.7444869875907898, -0.5056430101394653, 0.06518000364303589, ...
[ -284256.59375 ]
[ 33.80276107788086, 4.5552449226379395, 17.52151107788086, 20.978912353515625, -27.030643463134766, 29.766090393066406, 41.58216094970703, -61.41851806640625, 42.454498291015625, 0.209132581949234, 0.10339173674583435, 5.873712062835693, -5.562999725341797, 3.135486364364624, -4.711968898...
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.152135968208313, -0.47846999764442444, -0.6613810062408447, 0.4283379912376404, -0.25208398699760437, 0.6510189771652222, -1.5163689851760864, 0.43791401386260986, -0.5905889868736267, 2.4002649784088135, 0.9412850141525269, -0.42515799403190613, 0.8764200210571289, 0.3490320146083832, ...
[ -284219.96875 ]
[ 22.49681282043457, 9.21229362487793, -68.20174407958984, 13.024959564208984, -0.40826040506362915, 24.87308692932129, -105.97370147705078, -23.735355377197266, -119.76629638671875, 10.040417671203613, -12.419159889221191, 5.647063732147217, -3.5642447471618652, -62.44517517089844, 46.524...
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9]
[ -0.7964379787445068, 0.8009740114212036, -0.037654001265764236, 1.8049180507659912, 0.6507890224456787, -0.16319799423217773, 2.9901700019836426, -0.09003400057554245, 0.1113319993019104, -1.6117980480194092, -1.9478260278701782, 0.3831999897956848, -2.6037979125976562, 0.5818020105361938,...
[ -284208.09375 ]
[ -11.78614330291748, -27.269346237182617, 36.897491455078125, 31.677133560180664, -20.412734985351562, 39.76780700683594, -89.08747100830078, 13.265152931213379, -56.716331481933594, 12.132858276367188, -33.8082275390625, 28.133689880371094, 17.28905487060547, -65.05119323730469, -3.50797...
[H:8][C:3](=[O:13])[C:2]([H:6])([H:7])/[C:1](=[N:11]/[O:14][H:9])/[N:10]([H:5])[O:12][H:4]
[ -0.13473699986934662, -0.5295389890670776, 0.3899799883365631, 1.2827030420303345, -1.0574129819869995, 0.47549599409103394, 2.205612897872925, -0.09518399834632874, -0.16151399910449982, -0.6019909977912903, 1.717018961906433, -0.8273910284042358, 0.2563369870185852, 1.3063889741897583, ...
[ -284235.875 ]
[ -2.86503267288208, 32.90581130981445, -4.782921314239502, -35.43737030029297, 49.40298080444336, 52.39902114868164, -94.73880767822266, 33.60821533203125, -107.88819885253906, -13.197239875793457, -17.328319549560547, 49.91801071166992, -19.806657791137695, -29.5443172454834, -28.0578975...
[H:7][C:3](=[N:10][O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[N:11]([H:8])[O:14][H:9]
[ -2.945283889770508, -0.8881239891052246, -0.19300100207328796, -1.9655100107192993, 0.2581540048122406, -0.177265003323555, 1.3139300346374512, -0.41751301288604736, -0.012411000207066536, -3.840265989303589, -0.4190570116043091, -0.3908829987049103, -3.3095409870147705, -1.076500058174133...
[ -284187.21875 ]
[ -78.84532928466797, 107.729736328125, 123.7338638305664, -11.463379859924316, -44.521888732910156, 29.872243881225586, -201.33819580078125, 85.68132781982422, 86.25189971923828, -56.310787200927734, 18.293649673461914, -38.500152587890625, 43.507232666015625, -13.961369514465332, -55.833...
[H:9][C:3](=[O:14])[O:13][N:11]([H:8])/[C:2](=[N:10]/[H:7])/[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.9953190088272095, 0.036945000290870667, 0.0864420011639595, 0.6732699871063232, -0.854790985584259, 0.028668999671936035, -1.9184650182724, 0.4460180103778839, -0.187718003988266, 0.9201750159263611, 1.5458840131759644, -0.5125470161437988, 2.6242940425872803, -0.15716099739074707, 1.0...
[ -284306.375 ]
[ -15.125714302062988, -21.34579849243164, 3.655064582824707, 15.557323455810547, 4.627790927886963, -31.32002830505371, -6.737541198730469, 7.167567253112793, -21.768596649169922, -3.423768997192383, 1.4890319108963013, -1.6715511083602905, -17.07346534729004, 0.8600344657897949, -21.8658...
[H:7]/[C:3](=[N:10]\[N:11]([H:8])[H:9])/[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6]
[ -3.3484079837799072, -0.04668499901890755, 0.1326030045747757, -1.0005979537963867, 0.0790100023150444, -0.06491400301456451, 1.2830679416656494, -0.001706999959424138, -0.05179300159215927, -3.5564699172973633, 0.3229900002479553, 1.0847740173339844, -3.4663150310516357, 0.906002998352050...
[ -284293 ]
[ -32.29972457885742, -4.585479736328125, -101.83142852783203, 76.75524139404297, 111.78304290771484, 19.42093276977539, 68.57288360595703, 74.18061065673828, -2.21147084236145, 1.1473339796066284, -7.042742729187012, 46.151649475097656, 9.325557708740234, -33.447444915771484, 8.7353324890...
[H+:4].[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O-:12]
[ -1.3122220039367676, 0.8341019749641418, -0.7444440126419067, -1.1100260019302368, -0.3956170082092285, 0.03765200078487396, 1.9093420505523682, 0.040242999792099, -0.16637000441551208, -0.8880519866943359, 1.6333340406417847, 1.2012540102005005, -0.6338329911231995, 0.6750389933586121, ...
[ -284236.4375 ]
[ -0.8288556933403015, 35.32032012939453, 5.5430803298950195, -37.38895034790039, -154.51504516601562, 4.036417484283447, -44.40925979614258, -52.49736404418945, -130.45860290527344, 46.40863800048828, 24.999431610107422, -123.45254516601562, -22.008583068847656, -4.255698204040527, -18.84...
[H+:8].[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O-:12]
[ 1.1679389476776123, -0.0879800021648407, -0.017186999320983887, -0.21469299495220184, -0.27872899174690247, 0.6237829923629761, -0.9933440089225769, 0.5274459719657898, -0.08129899948835373, 2.5198330879211426, 1.2738590240478516, -0.6171749830245972, 1.3230400085449219, 1.9918800592422485...
[ -284277.375 ]
[ -4.567090034484863, -21.01385498046875, -9.815332412719727, 132.50042724609375, -40.33854675292969, 67.34495544433594, -134.5780487060547, 72.15618133544922, -62.54256820678711, 44.4090461730957, 6.895626544952393, -46.22871398925781, 31.746768951416016, -69.58856964111328, -18.273090362...
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5]
[ 1.945032000541687, -1.1523900032043457, 0.2106889933347702, 0.17407700419425964, 1.6598800420761108, -0.2171889990568161, -1.3654370307922363, -1.1065330505371094, 0.2017509937286377, 1.497398018836975, -1.6461169719696045, -0.6937900185585022, 2.5392889976501465, -1.7361170053482056, 0....
[ -284262.875 ]
[ -21.246749877929688, -14.976014137268066, -20.07526969909668, 23.612735748291016, 9.927535057067871, 12.832858085632324, 15.596588134765625, -58.423770904541016, -44.725276947021484, 19.019393920898438, 15.719230651855469, 14.715044021606445, 0.14742246270179749, 0.5291157364845276, 8.95...
[H+:5].[H:4][C-:1]([H:6])[O:12]/[C:2](=[N:11]/[C:3](=[O:14])[H:9])/[N:10]([H:7])[O:13][H:8]
[ -2.702578067779541, -0.5438809990882874, 0.07006199657917023, -0.39750799536705017, 0.21384499967098236, 0.012570000253617764, 1.2964030504226685, -1.370298981666565, -0.15325400233268738, -2.8932580947875977, -1.1743489503860474, 1.0917719602584839, -3.803961992263794, 0.19608299434185028...
[ -284266.8125 ]
[ -70.10786437988281, -20.46038818359375, -24.3908634185791, -54.04280090332031, -2.22395396232605, -2.134112596511841, -73.90277099609375, 10.298471450805664, -45.379119873046875, 22.206504821777344, 45.63248825073242, -50.66489791870117, 80.18878173828125, -65.58184814453125, 14.16849803...
[H:9][C:3](=[O:14])[O:13][N:11]=[C:2]([C:1]([H:4])([H:5])[H:6])[N:10]([H:7])[O:12][H:8]
[ 1.118690013885498, 1.8034379482269287, 0.3351750075817108, 1.062047004699707, 0.47306299209594727, -0.12682600319385529, -2.400684118270874, 0.1197040006518364, -0.11559700220823288, 1.0478229522705078, 2.239727020263672, -0.7497760057449341, -0.07823999971151352, 1.881531000137329, 0.82...
[ -284210.375 ]
[ -46.497962951660156, 120.17942810058594, -15.837956428527832, 26.89346694946289, -98.46499633789062, 44.369693756103516, -38.203224182128906, -72.2060546875, 60.96685791015625, -8.890350341796875, 10.209114074707031, 42.94786071777344, 92.17335510253906, 17.203535079956055, -25.550048828...
[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[O:14][H:6])[H:9]
[ 0.5139260292053223, -0.263592004776001, 0.010075000114738941, -1.992148995399475, 0.17948199808597565, -0.11991100013256073, -2.7058939933776855, -0.9924880266189575, -0.0712909996509552, 2.598418951034546, -1.286573052406311, 0.6178709864616394, 2.026973009109497, 1.2856210470199585, -0...
[ -284236.3125 ]
[ -41.233619689941406, -36.068599700927734, 13.083977699279785, -34.69828414916992, -19.799484252929688, -32.54148864746094, 29.768157958984375, 42.10458755493164, -30.2419490814209, 1.6468397378921509, 96.73104858398438, -73.62604522705078, -50.645084381103516, -24.783756256103516, -18.69...
[H:7][C:3](=[N:10][N:11]([H:8])[H:9])[O:14][C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6]
[ 3.125946044921875, 0.08774799853563309, 0.15549500286579132, 0.9835540056228638, 0.029867999255657196, -0.03130999952554703, -1.342298984527588, 0.08700700104236603, -0.18103300034999847, 3.240736961364746, 0.5818629860877991, -0.7194280028343201, 3.0804789066314697, 0.6248080134391785, ...
[ -284298.78125 ]
[ 55.247371673583984, -101.70916748046875, 93.5010986328125, 7.091126918792725, 59.264625549316406, -43.769508361816406, 2.1168410778045654, -73.16735076904297, 18.94005012512207, -2.583165168762207, 42.76860809326172, -54.56737518310547, 0.8743022680282593, 11.046968460083008, -18.2871723...
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[N:11]([C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:6]
[ 0.9341279864311218, 0.7800670266151428, -0.14388999342918396, -0.4722590148448944, -1.158290982246399, 0.16648200154304504, -1.9221830368041992, -0.7091169953346252, 0.08793400228023529, -0.30263298749923706, 2.909507989883423, -0.191880002617836, -1.1889020204544067, 1.3393360376358032, ...
[ -284208.9375 ]
[ 43.01018142700195, 129.75323486328125, 90.63593292236328, -99.10643768310547, -27.39414405822754, -21.83425521850586, -135.4706268310547, 83.55690002441406, -48.609710693359375, 55.711856842041016, -105.89955139160156, 14.931737899780273, 77.47491455078125, 23.27229118347168, -4.62427282...
[H:9][C:3](=[O:14])[N:11]([C:1]([H:6])([H:7])[C:2](=[O:13])[O:12][H:8])[N:10]([H:4])[H:5]
[ -0.14369499683380127, -0.5086399912834167, 0.6867560148239136, -1.5442450046539307, -0.33491000533103943, 0.027249999344348907, 2.053231954574585, -0.13685500621795654, -0.27821800112724304, 0.6911540031433105, 2.2098450660705566, -0.7496110200881958, 1.021981954574585, 2.348949909210205, ...
[ -284337.5625 ]
[ -18.911849975585938, -6.692758560180664, -2.296436071395874, -53.04974365234375, -60.490509033203125, -9.033199310302734, 30.85498809814453, 18.609506607055664, 20.17271614074707, 2.5399160385131836, -4.3867292404174805, 0.4517242908477783, 8.302279472351074, -20.39847183227539, 6.903044...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[N:10][N:11]([H:7])[H:8])[C:3](=[O:14])[O:13][H:9]
[ 2.6403629779815674, -0.08591199666261673, 0.023156000301241875, 0.2741119861602783, 0.038238998502492905, -0.04371299967169762, -0.9926549792289734, -0.8587250113487244, -0.002251999918371439, 2.7772750854492188, 0.5799409747123718, 0.9142109751701355, 2.7748351097106934, 0.547827005386352...
[ -284331.65625 ]
[ 5.299078464508057, 14.335606575012207, 3.194554328918457, 9.995713233947754, 1.5772937536239624, 7.061765670776367, -10.500877380371094, -9.152652740478516, -1.8676753044128418, -10.610383033752441, -15.94118881225586, -14.11538314819336, 0.8395779132843018, -5.807194709777832, 4.7206764...
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8]
[ -0.05742499977350235, -0.44797900319099426, 0.5903459787368774, -0.5339829921722412, 0.9565179944038391, 0.894182026386261, 1.7880549430847168, -0.4224970042705536, -0.3084689974784851, -2.817626953125, -1.3435319662094116, -0.1919420063495636, -2.160123109817505, 0.36996200680732727, -0...
[ -284259.9375 ]
[ -160.39332580566406, 33.018707275390625, -6.200915336608887, -17.36631965637207, 25.23003387451172, 58.16871643066406, 40.9217414855957, 66.68997955322266, -34.23777770996094, 44.85685348510742, 24.785213470458984, -21.137916564941406, 16.408281326293945, -104.49407196044922, 5.105102062...
[H+:5].[H+:6].[H:7][C:2]([H:8])([C:3](=[O:14])[O:13][H:9])[O:12]/[C-:1]=[N:11]\[N-:10][H:4]
[ 2.043215036392212, -0.7324410080909729, -0.2856239974498749, -0.46681100130081177, -1.0352460145950317, 0.5436580181121826, -1.650177001953125, -0.08307299762964249, -0.06753399968147278, 0.994047999382019, 1.6140739917755127, 1.32880699634552, 0.774819016456604, 2.63729190826416, -0.131...
[ -284198.1875 ]
[ 1.356690764427185, -1.0773124694824219, 28.817707061767578, 0.8252318501472473, 42.4053840637207, 32.2759895324707, 77.38524627685547, 54.99809265136719, -0.986233115196228, 35.74087142944336, -22.78870391845703, -49.366546630859375, 57.21231460571289, -107.50812530517578, 17.60890197753...
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6]
[ -0.839963972568512, 1.512133002281189, -0.018350999802350998, 0.7451210021972656, 1.4728749990463257, 0.12631599605083466, 0.012288999743759632, -0.6279569864273071, -0.08535300195217133, -2.0820610523223877, -1.4230819940567017, 0.2505530118942261, -1.354444980621338, 1.9362879991531372, ...
[ -284275.875 ]
[ 6.528751373291016, 34.708404541015625, -6.254439830780029, -20.218481063842773, 39.1424674987793, 9.93333911895752, 1.773958683013916, -22.196260452270508, -4.207945346832275, -5.518232345581055, 38.4770393371582, -13.610684394836426, 10.688063621520996, 20.11328125, -14.02914047241211, ...
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5]
[ -3.070115089416504, -1.1906789541244507, -0.09984400123357773, -0.5297480225563049, 1.3786380290985107, 0.5723009705543518, 2.468843936920166, -0.19484800100326538, -0.13604600727558136, -3.146507978439331, -2.3596808910369873, 0.1964150071144104, -3.8900489807128906, -0.7355499863624573, ...
[ -284179.3125 ]
[ 71.38941955566406, -19.58155632019043, -10.77233600616455, -6.5087571144104, -171.04002380371094, -40.37211990356445, 57.45368576049805, 18.968698501586914, 94.28541564941406, -4.182267665863037, 67.51513671875, -16.744972229003906, 62.438453674316406, -20.554855346679688, 71.18374633789...
[H:6][C:2](=[C:3]([O-:13])[O:12][H:8])[H:7].[H:4][N+:10](=[C:1]=[N:11][O:14][H:9])[H:5]
[ -1.1202280521392822, 0.5390400290489197, -0.037317998707294464, 0.1893250048160553, -0.2913619875907898, 0.6695590019226074, 1.4930319786071777, -0.386135995388031, -0.08733399957418442, -0.9838539958000183, 2.6709229946136475, -0.5007740259170532, 0.3689480125904083, 2.0467610359191895, ...
[ -284257.15625 ]
[ 66.5827407836914, 10.28865909576416, 67.46942901611328, -38.241004943847656, 59.24040222167969, -76.48401641845703, 70.98046875, -25.193544387817383, 53.431922912597656, 20.234893798828125, -55.874473571777344, 49.9593505859375, -83.51780700683594, -22.166614532470703, -45.31037902832031...
[H+:5].[H+:6].[H:4]/[C-:1]=[C:2](/[N-:11][O:14][H:9])\[N:10]([H:7])[O:12][C:3](=[O:13])[H:8]
[ 0.7853479981422424, 1.9143290519714355, 0.0651250034570694, 0.9358000159263611, 0.4680109918117523, -0.030115000903606415, -2.389612913131714, -0.11521700024604797, -0.2837679982185364, -0.36349400877952576, 2.1316230297088623, 0.5726799964904785, 1.795477032661438, 2.18151593208313, 1.3...
[ -284154.59375 ]
[ -37.113868713378906, 98.25487518310547, 46.71049118041992, -27.399747848510742, -29.29151725769043, -35.130611419677734, 5.7698211669921875, 24.907440185546875, 20.433483123779297, 77.90094757080078, -8.182071685791016, -34.35373306274414, -63.710594177246094, -0.9961466193199158, -90.46...
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 1.1902459859848022, 0.4369890093803406, -0.0777750015258789, 0.024965999647974968, -0.4584380090236664, 0.429423987865448, -1.424286961555481, 0.06191499903798103, 0.025759000331163406, 3.4709858894348145, 0.22936899960041046, -0.015565999783575535, 2.2887508869171143, -1.375309944152832, ...
[ -284306.9375 ]
[ -11.407179832458496, -18.32731819152832, 24.943687438964844, 25.006633758544922, -5.313051223754883, -1.078607439994812, 18.905025482177734, -18.825965881347656, 23.509979248046875, -105.08783721923828, -69.44575500488281, -6.54355001449585, 2.00490665435791, -1.0891611576080322, 0.40732...
[H:4][C:1]([H:5])([H:6])[C:2](=[O:12])[N:10]([H:7])[C:3](=[O:13])[N:11]([H:8])[O:14][H:9]
[ -2.3464460372924805, -1.2313179969787598, -0.05185399949550629, -1.5846309661865234, 0.06837999820709229, -0.033420998603105545, 0.9367859959602356, 0.623216986656189, -0.08361899852752686, -2.1437840461730957, -1.7228859663009644, 0.9011240005493164, -3.4892899990081787, -1.16088497638702...
[ -284326.0625 ]
[ -26.123146057128906, -9.58745002746582, -17.520416259765625, 14.407602310180664, 51.10546112060547, 20.971820831298828, -34.61555862426758, 14.05612564086914, -5.537126064300537, 5.5291619300842285, -5.1332783699035645, -3.2811408042907715, 42.37688446044922, 7.4327239990234375, -7.18917...
[H:6][C:1]([H:7])(/[C:2](=[N:11]/[O:12][H:8])/[C:3](=[O:14])[O:13][H:9])[N:10]([H:4])[H:5]
[ 1.3465869426727295, -1.0294770002365112, -0.02142300084233284, 0.21494600176811218, -0.03473199903964996, -0.1014069989323616, -1.1698240041732788, -0.4485819935798645, 0.021014999598264694, 2.771225929260254, 0.5745069980621338, -0.2625750005245209, 3.377012014389038, -0.9389449954032898,...
[ -284315.5625 ]
[ 9.226141929626465, 29.45919418334961, 28.430419921875, 21.553741455078125, 60.43671417236328, 12.557626724243164, -56.38393783569336, 11.984932899475098, 26.243885040283203, -11.588732719421387, -24.842859268188477, 5.846914768218994, -6.463184833526611, 11.564431190490723, -1.3301556110...
[H+:9].[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C-:3]=[O:14]
[ 2.0725040435791016, 0.5765500068664551, -0.2814840078353882, -0.48237600922584534, -1.0876909494400024, -0.2055779993534088, -2.319911003112793, 0.41607901453971863, -0.40863698720932007, 2.6671829223632812, -1.0604170560836792, -0.09255799651145935, 2.2154619693756104, 1.6408809423446655,...
[ -284240.4375 ]
[ 13.331177711486816, 52.46012878417969, 19.661596298217773, 5.735480785369873, 97.29408264160156, 13.873191833496094, 80.97200012207031, 82.07037353515625, 88.78298950195312, -3.872178792953491, -64.8431625366211, 27.519399642944336, -7.453311920166016, -21.344736099243164, 2.356965065002...
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14]
[ -1.1398619413375854, 1.5867470502853394, -0.2331639975309372, 0.5893380045890808, -0.3760400116443634, -1.04926598072052, 1.6699700355529785, -0.21922500431537628, 0.07223200052976608, -2.0749690532684326, 1.6861729621887207, 0.38161998987197876, -0.1463010013103485, 2.3241770267486572, ...
[ -284261.09375 ]
[ 41.446327209472656, 10.613364219665527, -28.205747604370117, -16.583343505859375, 18.031234741210938, 45.68132019042969, -19.881879806518555, 47.75410461425781, 10.809637069702148, 30.55634117126465, -4.4282684326171875, -9.242250442504883, -61.27242660522461, -60.12795639038086, 2.18947...
[H:4][C:1]([H:5])([H:6])[O:12][N:10]=[C:2]([C:3](=[O:14])[O:13][H:9])[N:11]([H:7])[H:8]
[ 3.0970399379730225, -0.49577000737190247, -0.01934799924492836, -0.2555060088634491, 0.23747199773788452, -0.05200500041246414, -1.5770829916000366, -0.40306100249290466, -0.008999999612569809, 3.1276590824127197, -1.1622250080108643, -0.8911489844322205, 3.9999570846557617, 0.131832003593...
[ -284323.34375 ]
[ 11.833356857299805, -3.87020206451416, 3.223806381225586, 46.39537811279297, 58.545982360839844, 14.396849632263184, -1.1170612573623657, 9.626445770263672, -9.161409378051758, -2.716841697692871, 5.978455543518066, 4.44140625, -13.325425148010254, 2.871955394744873, -7.067317962646484, ...
[H+:8].[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O-:12]
[ 1.4746370315551758, 0.17506499588489532, -0.06576099991798401, -0.011723999865353107, -0.28519201278686523, 0.5319089889526367, -1.2920689582824707, 0.28350698947906494, -0.07992800325155258, 2.9492549896240234, -0.9511640071868896, -1.0729080438613892, 1.632619023323059, -1.68031096458435...
[ -284288.28125 ]
[ -94.16605377197266, -14.222569465637207, 58.119728088378906, -32.880802154541016, -73.71513366699219, -62.25453186035156, -17.481613159179688, 3.116804838180542, -41.76934051513672, -10.081914901733398, 19.822250366210938, 7.551616668701172, -18.64166259765625, -27.364206314086914, 0.277...
[H:4][C:1]([H:5])([H:6])[N:10](/[C:2](=[N:11]/[H:8])/[C:3](=[O:14])[O:13][H:9])[O:12][H:7]
[ 2.4002609252929688, 0.2990730106830597, -0.18192000687122345, 0.04727799817919731, 0.634742021560669, -0.15416599810123444, -1.3233319520950317, -0.04179200157523155, -0.15148800611495972, 2.6372549533843994, 1.1044050455093384, -0.9877809882164001, 3.1834468841552734, -0.5149120092391968,...
[ -284303.3125 ]
[ 53.105167388916016, 28.197555541992188, -16.974260330200195, -24.806671142578125, 5.261733531951904, 22.578954696655273, -56.72768020629883, 47.10572052001953, 49.17936706542969, -21.721338272094727, -39.252201080322266, 19.006261825561523, -21.115724563598633, 25.616348266601562, 9.5896...
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[N:11][H:6])[N:10]([H:5])[O:12][H:4]
[ -0.9486410021781921, 0.6764670014381409, 0.06833899766206741, 0.425476998090744, 0.9718310236930847, 0.5845620036125183, 2.246932029724121, -0.22544200718402863, -0.3838050067424774, -2.2911040782928467, -1.4952219724655151, -0.9907209873199463, -0.28732800483703613, -1.2143330574035645, ...
[ -284286.90625 ]
[ 23.016368865966797, -54.834537506103516, 22.16225242614746, 41.434043884277344, 49.15987777709961, 36.2200927734375, 84.23074340820312, 20.593433380126953, -17.459497451782227, -14.536092758178711, -11.557004928588867, 13.405213356018066, -38.914390563964844, 10.381837844848633, -32.8744...
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6]
[ -0.2962149977684021, 1.8619270324707031, 0.1397480070590973, -0.8973960280418396, 0.4656650125980377, 0.013275999575853348, 2.23040509223938, -0.36368998885154724, 0.27737098932266235, 0.7136170268058777, 1.8338769674301147, -0.47679901123046875, -1.1225229501724243, 2.6650540828704834, ...
[ -284257.625 ]
[ 10.9165678024292, -3.2001466751098633, 31.986534118652344, -19.609806060791016, 9.127062797546387, -29.072532653808594, 19.834646224975586, 15.574647903442383, 19.692201614379883, -51.47551727294922, 16.279293060302734, 26.386825561523438, 51.36526107788086, -38.98728561401367, 17.751428...
[H+:4].[H+:9].[H:8]/[C-:3]=[N:11]/[O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O-:12]
[ 1.382051944732666, -0.34376901388168335, -0.13536399602890015, 0.24729099869728088, -1.0849130153656006, 0.6961050033569336, -2.8119099140167236, -0.21487900614738464, -0.4501799941062927, -0.8175619840621948, 1.354066014289856, 0.21487699449062347, 1.7732360363006592, 1.3716000318527222, ...
[ -284133.84375 ]
[ 58.281517028808594, -111.7202377319336, 79.24734497070312, 15.847290992736816, -16.817075729370117, -17.231815338134766, 21.09493064880371, -15.572348594665527, 32.86478042602539, 117.54653930664062, 53.5191650390625, 26.30034065246582, -42.92843246459961, -29.340532302856445, 67.2360076...
[H:7][C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[C:1]([H:4])([H:5])[H:6]
[ -2.590751886367798, -0.07015399634838104, 0.19001199305057526, -1.1690260171890259, -0.018578000366687775, 0.20884199440479279, 1.3920979499816895, 0.05490700155496597, 0.050755999982357025, -3.2144720554351807, 0.5156580209732056, 1.1235519647598267, -2.8545169830322266, -1.17545604705810...
[ -284239.28125 ]
[ -141.6150360107422, 6.012404441833496, 2.0887715816497803, 81.37959289550781, 39.395042419433594, 74.93013763427734, 122.5050048828125, -107.49229431152344, 7.9095139503479, 51.685359954833984, -25.265892028808594, -67.25885772705078, 4.924309253692627, 46.834510803222656, -31.4014759063...
[H:8]/[C:2](=[N:11]/[O:13][C:3](=[O:14])[H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7]
[ -2.9478321075439453, -0.3057959973812103, 0.15132799744606018, -0.7030609846115112, -1.0265940427780151, -0.04271800071001053, 2.4594459533691406, 0.5264700055122375, -0.048746999353170395, -3.3118391036987305, -1.1658450365066528, -0.35982999205589294, -3.451914072036743, 0.56171202659606...
[ -284223.375 ]
[ -49.34690475463867, 80.73875427246094, -1.1463699340820312, -16.56396484375, 78.89224243164062, 1.43558931350708, 62.666751861572266, -3.4391109943389893, 78.7296142578125, -5.826566219329834, -24.882631301879883, 11.01486873626709, 0.7772819995880127, -30.250988006591797, 17.86304283142...
[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O:12][H:4])[O:13][H:9])([H:7])[H:8])[H:6]
[ -1.0479090213775635, 1.5702459812164307, 0.12791700661182404, 0.593720018863678, 1.5259939432144165, -0.030110999941825867, 0.10574399679899216, -0.6803410053253174, -0.25767800211906433, -2.5096850395202637, -0.8483970165252686, 0.9916989803314209, -1.4538569450378418, 2.201617956161499, ...
[ -284210.625 ]
[ 91.30252075195312, -110.91649627685547, -177.58908081054688, 5.333777904510498, 88.79676055908203, 22.067750930786133, 61.977081298828125, -174.07591247558594, 47.71699523925781, 34.19312286376953, 8.996947288513184, -59.05799865722656, -26.390567779541016, 14.946127891540527, 91.7729110...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8]
[ -3.0356268882751465, -0.14728200435638428, 0.03071100078523159, -0.6546400189399719, 0.10413599759340286, 0.08185700327157974, 1.6462290287017822, -0.2609510123729706, -0.08665499836206436, -2.96630597114563, 0.7432219982147217, -0.6245620250701904, -3.7172110080718994, -0.9277700185775757...
[ -284344.59375 ]
[ 10.409438133239746, 8.692750930786133, -51.20267868041992, -45.83353805541992, 55.14360427856445, -5.461174488067627, 73.04322052001953, 17.170392990112305, 35.1311149597168, -27.27765464782715, -3.279562473297119, 13.939957618713379, 14.392460823059082, 17.93019676208496, 8.824961662292...
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14]
[ -1.2076029777526855, 1.2271959781646729, 0.6682249903678894, 0.46101200580596924, -0.6697790026664734, 0.6220639944076538, 1.5837750434875488, 0.03928200155496597, -0.1571190059185028, -0.48608800768852234, 1.6693429946899414, 1.3688369989395142, -2.196291923522949, 1.2650129795074463, 1...
[ -284313.03125 ]
[ -20.28221893310547, 25.447519302368164, 19.8810977935791, 19.842641830444336, -0.44747430086135864, 3.1673552989959717, -8.595736503601074, -7.576841354370117, 8.410429954528809, -2.796147108078003, 6.999491214752197, -17.121057510375977, 10.81017780303955, -7.8403544425964355, -0.432702...
[H:7][C:3](=[N:10][O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[N:11]([H:8])[O:14][H:9]
[ -3.200165033340454, -0.4230160117149353, 0.051844000816345215, -1.7627910375595093, 0.23630200326442719, 0.02729799970984459, 1.3700300455093384, -0.9190499782562256, 0.03056900016963482, -3.9040300846099854, 0.016882000491023064, -0.5684019923210144, -3.0746829509735107, -1.50434994697570...
[ -284275.5625 ]
[ 54.10824203491211, -63.684696197509766, 49.71113204956055, -49.49956130981445, 11.180878639221191, -12.451589584350586, -8.954340934753418, 46.00248336791992, -3.130042314529419, -20.18402671813965, 30.29351806640625, -30.689300537109375, -6.281091213226318, 29.912281036376953, 12.346829...
[H+:8].[H:7]/[C:2](=[N:11]\[O-:13])/[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6]
[ -1.15944504737854, 1.653167963027954, -0.5727670192718506, 1.0880930423736572, 0.08176799863576889, 0.8466920256614685, -1.7640589475631714, -0.6271759867668152, -0.3532389998435974, -0.11083599925041199, 1.9621529579162598, -0.8952370285987854, -1.8199820518493652, 2.4511399269104004, 0...
[ -284205.875 ]
[ -4.854633808135986, 58.192447662353516, 54.13670349121094, 81.38965606689453, -13.871222496032715, -36.0131950378418, 98.45458984375, -68.04370880126953, 62.98383331298828, -37.630619049072266, -4.790581703186035, 8.486270904541016, 49.250831604003906, -19.849172592163086, -23.3556556701...
[H:8][C:3](=[O:13])[O:12][N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:4])([H:5])[H:6]
[ -0.2600570023059845, 1.8010820150375366, 0.1988469958305359, -0.821395993232727, 0.4799869954586029, 0.046858999878168106, 2.1715190410614014, -0.3185499906539917, 0.3534480035305023, 0.5732629895210266, 1.9216639995574951, -0.5815550088882446, -1.05628502368927, 2.6202800273895264, -0.1...
[ -284262 ]
[ 27.94462013244629, 90.28316497802734, -16.142852783203125, -24.3035831451416, -21.87063980102539, -11.771739959716797, -15.557395935058594, 9.24660587310791, -35.33867645263672, -23.788410186767578, -3.044870615005493, 24.688486099243164, 38.22065353393555, -39.58145523071289, 30.8257083...
[H:4][C:1](=[N:10][O:12][C:2]([H:6])([H:7])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9])[H:5]
[ 1.5867890119552612, -1.469323992729187, 0.22218799591064453, 0.5110070109367371, 1.6791930198669434, -0.05216199904680252, -1.4561450481414795, -0.8957759737968445, 0.15667900443077087, 1.8609429597854614, -1.6446360349655151, -0.8271539807319641, 1.7613739967346191, -2.126065969467163, ...
[ -284243.40625 ]
[ 16.733165740966797, 38.77811813354492, -42.14566421508789, -36.06168746948242, -32.24201583862305, 47.51865005493164, -2.068236827850342, -151.29592895507812, -47.56391143798828, -6.34520149230957, -6.1131815910339355, 10.683934211730957, -1.7966800928115845, -35.048240661621094, 23.4275...
[H:9][C:3](=[O:14])[O:13]/[C:1](=[N:11]/[N:10]([H:4])[H:5])/[C:2]([H:6])([H:7])[O:12][H:8]
[ -0.1191129982471466, -0.5140590071678162, 0.5293570160865784, -0.5127769708633423, 0.8906610012054443, 0.9983689785003662, 2.068331003189087, -0.22308500111103058, -0.13328300416469574, -2.780555009841919, -1.1844379901885986, -1.2530699968338013, -2.44484806060791, 0.1911340057849884, -...
[ -284303.78125 ]
[ 7.44405460357666, 21.857389450073242, -13.165565490722656, 39.34572219848633, 17.391849517822266, -32.08049392700195, -10.589520454406738, 23.852563858032227, -53.31740951538086, 68.3757553100586, 6.022712707519531, 57.17959976196289, 24.04615592956543, 13.24582290649414, 13.719299316406...
[H:9][C:3](=[O:14])[N:11]=[C:2]([N:10]([H:7])[O:13][H:8])[O:12][C:1]([H:4])([H:5])[H:6]
[ -0.6069309711456299, 1.9497259855270386, -0.05056300014257431, 0.4491730034351349, -0.10843200236558914, -0.1334259957075119, -1.9156919717788696, -0.5453929901123047, -0.41477999091148376, -0.5686290264129639, 2.862416982650757, 0.68510502576828, -1.53757905960083, 1.3509260416030884, 0...
[ -284237.15625 ]
[ -22.2817440032959, 11.242636680603027, 32.24836730957031, -44.185733795166016, -73.57564544677734, -56.589561462402344, -59.97768783569336, -70.8956069946289, 155.74899291992188, 11.6130952835083, -34.79887008666992, -44.97679901123047, 50.29056930541992, 29.67960548400879, -30.524963378...
[H:8][C:3](=[O:13])[N:10]([H:7])[C:2](=[N:11][O:14][H:9])[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.7900769710540771, 0.05601700022816658, 0.6630920171737671, 0.45656299591064453, 0.23156000673770905, -0.05455100163817406, -1.6562429666519165, -1.2529629468917847, -0.20427900552749634, 3.268105983734131, 0.007600000128149986, -0.7406250238418579, 1.8293039798736572, -0.533797025680542,...
[ -284264.34375 ]
[ -6.707943916320801, -24.755077362060547, -53.96039962768555, -26.002058029174805, 38.96536636352539, 64.55885314941406, -4.473884582519531, 95.64358520507812, 126.72058868408203, -44.600914001464844, -68.02959442138672, 42.52071762084961, -16.062137603759766, -2.326021194458008, 20.92324...
[H:5]/[C:1](=[N:10]/[H:4])/[N:11]([H:6])[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9]
[ 2.792902946472168, -0.09502799808979034, 0.30645498633384705, -0.506335973739624, -0.21761000156402588, 0.19895599782466888, -2.722446918487549, 0.12770900130271912, -0.2650339901447296, 1.9087669849395752, 1.5696879625320435, -0.08071800321340561, 3.7003540992736816, -0.6309319734573364, ...
[ -284295.0625 ]
[ -38.50844955444336, 30.508508682250977, -41.769107818603516, -12.66159725189209, 48.1505012512207, -14.038697242736816, -31.658843994140625, 29.548587799072266, 35.8245849609375, 3.1719539165496826, -8.994423866271973, -7.313877582550049, 13.867491722106934, -15.551076889038086, 10.15881...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9]
[ -2.4652860164642334, 0.9472640156745911, -0.03557699918746948, -0.817363977432251, -0.6344529986381531, 0.024824999272823334, 1.6926159858703613, 0.04021700099110603, -0.05806899815797806, -2.62581205368042, 1.980064034461975, -0.48732900619506836, -3.0350658893585205, 0.23768000304698944,...
[ -284361.15625 ]
[ -57.61235809326172, 17.338397979736328, -36.762630462646484, 29.775920867919922, -78.10269927978516, -7.3458638191223145, 66.11267852783203, -20.007125854492188, 30.392534255981445, 7.351456165313721, -27.75444793701172, 21.77751350402832, 13.746696472167969, 22.729238510131836, 36.89139...
[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:14])[O:13][H:7])[O:12][H:4]
[ 0.4456290006637573, -0.849947988986969, 0.578486979007721, 1.6995940208435059, -0.17153699696063995, -0.08084700256586075, -1.9255180358886719, -0.758217990398407, -0.19818900525569916, -0.9926409721374512, 1.137205958366394, 1.576164960861206, 0.6420750021934509, -1.8804609775543213, 0....
[ -284281.71875 ]
[ 24.147907257080078, 57.34515380859375, -2.1231698989868164, 13.854483604431152, 15.695562362670898, 26.52263641357422, -23.870126724243164, 109.16656494140625, -22.02103042602539, 3.040696620941162, -12.043020248413086, -20.38814926147461, -24.317668914794922, -21.93459129333496, -19.253...
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2]([H:7])([H:8])[C:3](=[O:14])[O:13][H:9]
[ -1.3945389986038208, 0.9495660066604614, -0.47083601355552673, 0.7646129727363586, 0.7277389764785767, 0.7259809970855713, 1.5914679765701294, -0.2963539958000183, 0.019236000254750252, -2.372992992401123, -1.1420049667358398, 1.5066980123519897, -2.096808910369873, -2.0895180702209473, ...
[ -284247.1875 ]
[ -147.560546875, 9.023375511169434, 1.8905900716781616, -30.46371841430664, 4.2483320236206055, 63.19822311401367, 74.54023742675781, 5.232947826385498, -20.991317749023438, 73.46714782714844, -18.273710250854492, -81.00833892822266, 2.0006959438323975, 29.825607299804688, -0.013959485106...
[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]/[N:11]([H:7])[H:8])/[C:3](=[O:14])[O:13][H:9]
[ -2.6954920291900635, 0.277675986289978, -0.17677900195121765, -0.2552039921283722, 0.04986400157213211, 0.12137199938297272, 0.7566230297088623, -0.9998379945755005, 0.09607599675655365, -2.260899066925049, 1.2888189554214478, -0.8141109943389893, -2.9892969131469727, 0.7330710291862488, ...
[ -284245.8125 ]
[ -16.015724182128906, 115.25702667236328, 4.751856327056885, 16.306669235229492, 156.52825927734375, -0.9436230063438416, -45.03662872314453, -84.38114166259766, -18.14773941040039, -49.54499053955078, -58.111385345458984, 34.72490692138672, -6.895491123199463, -29.93103790283203, -92.907...
[H+:4].[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O:14][H:6])[H:9]
[ -0.8458840250968933, 0.82669997215271, 0.12950900197029114, 1.8245019912719727, 0.5993970036506653, 0.0005729999975301325, 2.9369800090789795, -0.17314200103282928, -0.23238100111484528, -0.35315999388694763, -1.9093209505081177, -0.8225749731063843, -2.53342604637146, 0.1216450035572052, ...
[ -284134.875 ]
[ 31.713237762451172, -109.41205596923828, -0.12380445748567581, -9.779707908630371, 61.709468841552734, -5.016226768493652, 29.9576416015625, 15.202864646911621, 2.6790175437927246, -91.20780181884766, 64.00218963623047, 46.890708923339844, -54.674259185791016, 24.37429428100586, 11.85735...
[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:13][H:8]
[ -1.3566689491271973, -0.1536490023136139, -0.12199100106954575, -0.171998992562294, 0.00443200021982193, 0.9754350185394287, 1.6721470355987549, 0.5963000059127808, -0.39225101470947266, -1.9442399740219116, 1.8662149906158447, 0.6960219740867615, -3.334095001220703, 0.3375909924507141, ...
[ -284265.78125 ]
[ 43.21607208251953, -6.351086616516113, 23.58662223815918, -88.62688446044922, 24.03708267211914, 40.326786041259766, 72.13977813720703, -43.5162467956543, -4.1836466789245605, -42.759281158447266, -84.00550842285156, -43.01798629760742, 83.56546783447266, 86.08425903320312, 18.6240196228...
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 1.1562000513076782, 0.21505799889564514, 0.19422300159931183, -0.06572700291872025, -0.43911901116371155, 0.7773770093917847, -1.201748013496399, 0.21191899478435516, 0.016462000086903572, 2.9840950965881348, 0.04938700050115585, -1.0527440309524536, 2.42010498046875, -1.5191080570220947, ...
[ -284291.96875 ]
[ 91.69084930419922, 98.08300018310547, -23.45941734313965, 36.913848876953125, -62.47572326660156, 0.6987284421920776, -58.447242736816406, -38.11104965209961, -9.57214069366455, -6.324774742126465, 26.25056266784668, 14.309110641479492, -48.003265380859375, 102.81327819824219, -3.7003877...
[H:9][C:3]1=[N:11][O:14][C@:2]([O:13][N:10]1[H:8])([H:7])[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.4475059509277344, -0.5624120235443115, -0.45263999700546265, 0.43779200315475464, -0.3003750145435333, 0.7781320214271545, -1.7262190580368042, 0.45079898834228516, -0.5501400232315063, 2.0159459114074707, 1.1538829803466797, -1.0200090408325195, 0.7104439735412598, -0.4903709888458252, ...
[ -284214.25 ]
[ -19.678770065307617, -28.528688430786133, 61.39323806762695, -0.6549052596092224, -9.27367115020752, 1.8527292013168335, 2.325261116027832, -65.098876953125, -21.264917373657227, 81.5698471069336, -69.27578735351562, 77.74031066894531, 40.745033264160156, 2.326960325241089, 8.68145275115...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]\[H:9])/[N:10]([H:7])[H:8]
[ 2.9918270111083984, -0.31205299496650696, -0.11405300348997116, 0.7196099758148193, 0.21175000071525574, 0.06812799721956253, -1.6651619672775269, 0.024775000289082527, -0.013357999734580517, 3.3753249645233154, -0.1077210009098053, 0.9850320219993591, 3.3507940769195557, 0.326851010322570...
[ -284341.625 ]
[ 26.982641220092773, -14.43209457397461, 60.66154479980469, -7.412026405334473, -53.56749725341797, 18.233776092529297, -38.32423782348633, 16.366619110107422, 12.102380752563477, -19.501096725463867, 6.042429447174072, -55.822235107421875, -23.88616180419922, 30.606721878051758, 3.692312...
[H:9][C:3](=[O:14])[O:13][C:1](=[N:11][N:10]([H:4])[H:5])[C:2]([H:6])([H:7])[O:12][H:8]
[ -0.35803601145744324, -0.48095598816871643, 0.019370000809431076, 0.04914899915456772, 0.8869569897651672, 0.7672610282897949, 2.00988507270813, -0.8100119829177856, -0.04706199839711189, -3.617137908935547, -0.5021629929542542, 0.5077409744262695, -2.338365077972412, 0.9214320182800293, ...
[ -284197.0625 ]
[ -87.64301300048828, -6.683583736419678, 71.026611328125, 23.055099487304688, -33.45405578613281, 0.4384087026119232, -60.13993835449219, 170.77894592285156, -28.441537857055664, 85.26030731201172, 42.57651138305664, -54.889129638671875, -42.33066940307617, -59.037818908691406, -24.721649...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9]
[ -3.020535945892334, 0.048930998891592026, 0.12037999927997589, -0.7210379838943481, -0.0658319965004921, -0.05473000183701515, 1.782973051071167, -0.19427700340747833, -0.024292999878525734, -2.917181968688965, 0.6364799737930298, 1.0791900157928467, -2.963412046432495, 0.7881109714508057,...
[ -284370.71875 ]
[ -7.724541187286377, 49.37825393676758, -16.58305549621582, -57.8758544921875, 90.99361419677734, -23.347684860229492, -59.822723388671875, 64.5452880859375, 26.63266372680664, -3.1637990474700928, -11.468671798706055, -24.89743423461914, -21.341941833496094, -27.19734764099121, 41.836360...
[H+:8].[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N:11]([H:7])[O-:12]
[ 2.3398070335388184, -0.7778319716453552, -0.31080999970436096, -0.005499000195413828, -0.39310500025749207, -0.010389000177383423, 0.16130100190639496, 1.0433969497680664, -0.014055999927222729, 2.429982900619507, -0.15704700350761414, 0.6622269749641418, 2.4358129501342773, -0.08664900064...
[ -284225.28125 ]
[ 3.5202152729034424, -21.31940269470215, 4.820725440979004, 31.652997970581055, -71.61690521240234, 19.46575927734375, 24.886974334716797, 116.7808837890625, 113.19403839111328, 23.73025131225586, -25.59748077392578, -39.42070007324219, 7.922003269195557, -25.499691009521484, 32.133476257...
[H+:9].[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O-:14]
[ 1.466655969619751, -0.2527190148830414, -0.17558400332927704, -0.7197930216789246, 0.6908130049705505, 0.05934000015258789, -2.1343979835510254, 0.2892580032348633, -0.10458900034427643, 0.9972720146179199, -1.1491609811782837, 1.8345060348510742, 2.65537691116333, -0.6074979901313782, 1...
[ -284230.03125 ]
[ 39.814659118652344, -20.884599685668945, 7.091636657714844, 3.0219037532806396, 77.83084106445312, -58.26473617553711, -28.552995681762695, -46.200321197509766, 99.6408462524414, 53.80365753173828, 45.842037200927734, -55.214412689208984, 17.30307960510254, -11.166587829589844, 32.733573...
[H:6][C:2]1([O:12][C:1](=[N:11][N:10]([H:4])[H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7]
[ 0.5697309970855713, -0.3161799907684326, -0.04270000010728836, -1.6484990119934082, -0.9177650213241577, 0.31582099199295044, -1.150259017944336, 1.2621320486068726, 0.1647389978170395, 2.375875949859619, 1.315816044807434, -0.010223999619483948, 3.4690399169921875, -0.17483200132846832, ...
[ -284273.75 ]
[ 39.11231231689453, 15.261462211608887, -6.360526084899902, -26.504953384399414, -9.211455345153809, -44.381046295166016, -47.21750259399414, 21.19161033630371, 43.28019332885742, 58.761844635009766, -75.00102233886719, 1.414367914199829, -43.947505950927734, 56.489402770996094, 84.608383...
[H:9][C:3](=[O:14])[O:13]/[C:2](=[N:11]/[H:8])/[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ -0.7009040117263794, 2.067296028137207, -0.4882969856262207, -0.692766010761261, -0.8832460045814514, 0.18622499704360962, 1.5848989486694336, -0.4867039918899536, -0.5032089948654175, -0.47503799200057983, 3.1548759937286377, -0.451896995306015, -0.7661250233650208, 1.6088119745254517, ...
[ -284235.125 ]
[ -97.62267303466797, -51.929134368896484, 1.444432020187378, -106.97702026367188, -1.928404688835144, -100.87298583984375, -14.868254661560059, 4.689188003540039, 18.824317932128906, 0.014529865235090256, -20.931814193725586, 1.921829342842102, -3.329961061477661, 27.31063461303711, 30.71...
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4]
[ -1.3306679725646973, -0.6884340047836304, -0.546858012676239, -0.7019699811935425, 0.6402480006217957, -0.09678500145673752, 2.0122299194335938, -0.630050003528595, 0.12484399974346161, -2.691433906555176, -0.34814199805259705, 0.7191630005836487, -0.5484189987182617, -1.4266929626464844, ...
[ -284338.34375 ]
[ 25.278955459594727, 13.922816276550293, -23.755586624145508, -37.585052490234375, -15.718719482421875, 8.609233856201172, 28.339599609375, -7.3650383949279785, 48.62471389770508, -1.6478015184402466, 7.331162929534912, 4.896922588348389, -4.379914283752441, -8.348712921142578, 5.50502014...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[O:14]/[C:3](=[N:11]/[H:9])/[N:10]([H:7])[H:8]
[ -3.0625650882720947, 0.13696099817752838, -0.05769500136375427, -0.7904859781265259, -0.15365099906921387, 0.09999600052833557, 1.7445520162582397, 0.10151199996471405, -0.037415001541376114, -3.29756498336792, -0.44755101203918457, 0.7556589841842651, -2.9411849975585938, 1.08846795558929...
[ -284317.78125 ]
[ 16.73041534423828, 19.26988983154297, 7.532214164733887, 32.86421585083008, 43.72687530517578, 33.115596771240234, -17.061113357543945, 100.191650390625, -88.78512573242188, -18.328046798706055, -42.277793884277344, 37.47801971435547, 13.655200958251953, 16.802692413330078, -8.1493473052...
[H:7][C@:2](/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ -1.239014983177185, 0.27993500232696533, -0.12435799837112427, -0.03787500038743019, -0.4098320007324219, -0.7852749824523926, 1.2001889944076538, 0.09424799680709839, 0.01790899969637394, -2.378154993057251, -0.018417000770568848, 1.5002470016479492, -1.6163959503173828, -1.61959099769592...
[ -284283.9375 ]
[ -13.131711959838867, 91.54940795898438, 24.048728942871094, 51.70444869995117, 105.30230712890625, -49.31666946411133, 48.759796142578125, 0.2900814712047577, 68.30015563964844, 49.34222412109375, -79.58824157714844, -58.66518020629883, -0.6967825293540955, -27.359445571899414, -0.603018...
[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[N:11]\[O:14][H:9])/[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.7770030498504639, -0.28773701190948486, 0.7112560272216797, 0.31379300355911255, 0.08561599999666214, 0.13613000512123108, -1.7823560237884521, -1.2176740169525146, -0.0917619988322258, 2.4829869270324707, -0.10873299837112427, -1.0561970472335815, 1.7054259777069092, -1.1094609498977661...
[ -284280.9375 ]
[ -31.011608123779297, -50.39847183227539, 24.064176559448242, 92.32563018798828, 63.45096969604492, 10.88752555847168, -13.245375633239746, 7.025339603424072, 2.1015963554382324, 14.80566692352295, -58.47188949584961, 44.15021514892578, 2.436371326446533, 38.25290298461914, -36.9332122802...
[H:6][C:2]([H:7])(/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 0.009643999859690666, 0.056634001433849335, 0.06542699784040451, 0.866254985332489, -1.1931430101394653, 0.24086199700832367, -1.4289180040359497, -0.17130500078201294, 0.035461001098155975, 1.8968260288238525, 2.394071102142334, 0.6343590021133423, 2.361614942550659, 0.7494509816169739, ...
[ -284326.9375 ]
[ 2.6699376106262207, -49.79874801635742, -3.4748423099517822, -37.14158630371094, -10.247466087341309, 46.4455451965332, -56.813316345214844, 18.6514835357666, -23.27372169494629, -9.776450157165527, -34.100738525390625, -30.62897491455078, -6.307607173919678, 8.427258491516113, 1.6399964...
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13]/[C:1](=[N:11]/[H:6])/[N:10]([H:5])[O:12][H:4]
[ 0.6838780045509338, 0.3834249973297119, -0.0059710000641644, -1.0338399410247803, -1.0889090299606323, 0.3653619885444641, -2.0890400409698486, -0.03284100070595741, -0.3997949957847595, 3.3746399879455566, -0.5156480073928833, -1.044469952583313, 2.369847059249878, 1.453840970993042, 0....
[ -284207.96875 ]
[ -83.67752838134766, 63.37982177734375, -6.543651103973389, 11.282058715820312, 24.08793067932129, -46.158241271972656, 98.97069549560547, -54.061038970947266, 6.672183513641357, -54.71992111206055, 9.673747062683105, 101.0266342163086, -25.987777709960938, -67.00825500488281, -57.8898277...
[H+:8].[H:9][C:3](=[O:14])[N-:11][C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ -2.848496913909912, -0.02503800019621849, 0.852653980255127, 0.13665500283241272, 0.0972139984369278, -0.2310120016336441, 2.4891550540924072, -0.5076649785041809, 0.24702200293540955, -2.5628769397735596, 0.3605310022830963, 1.8440799713134766, -2.662271022796631, -1.3093199729919434, 0...
[ -284208.71875 ]
[ 61.14595031738281, -91.61302185058594, -24.042598724365234, -30.37395477294922, 71.294921875, -61.710758209228516, 67.93365478515625, 48.509029388427734, -49.964988708496094, 26.109249114990234, 11.894299507141113, -21.320392608642578, -34.07387924194336, 91.71998596191406, -5.1682586669...
[H+:4].[H+:6].[H:8][C:3](=[C:2]([H:7])[N:11]([C:1](=[O:13])[N:10]([H:5])[O-:12])[O-:14])[H:9]
[ 0.49109500646591187, -0.22096499800682068, -0.1209539994597435, -1.9533779621124268, 0.06603000313043594, -0.1223670020699501, -2.162564992904663, -1.3006919622421265, 0.2307939976453781, 2.1001501083374023, -1.2345499992370605, 0.9022169709205627, 1.7663919925689697, 1.5233910083770752, ...
[ -284152.3125 ]
[ -84.70440673828125, 100.95054626464844, -14.428832054138184, -60.13270950317383, -134.05506896972656, 52.61854553222656, 69.43714904785156, 27.570158004760742, -45.173500061035156, 60.281368255615234, 62.52921676635742, -74.39569854736328, -17.380781173706055, -73.10884857177734, -13.275...
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[O:12]/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5]
[ 1.519057035446167, 0.03813499957323074, -0.048117998987436295, -0.561119019985199, -0.23654499650001526, 1.0273480415344238, -2.109266996383667, 0.32923001050949097, -0.5607179999351501, 3.3552041053771973, -0.04536300152540207, -0.8297939896583557, 2.5151829719543457, -1.5682189464569092,...
[ -284346.625 ]
[ 10.869943618774414, 18.468181610107422, 4.932766437530518, 15.753056526184082, -5.726123332977295, -13.650249481201172, 20.3831787109375, 69.18780517578125, -22.141998291015625, -3.484372615814209, -4.856348514556885, -3.4944236278533936, -0.03536592796444893, -8.443082809448242, -3.1338...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.7292768955230713, -0.4625680148601532, 0.4353730082511902, -0.03793200105428696, 0.7576590180397034, -0.0782649964094162, -1.5008339881896973, 0.8874710202217102, 0.1578350067138672, 3.6913869380950928, -0.6819980144500732, -0.019770000129938126, 2.6767189502716064, 0.5291640162467957, ...
[ -284273.25 ]
[ 19.728214263916016, 4.84132194519043, 49.39570236206055, 18.179594039916992, -7.335788726806641, -4.0857462882995605, -40.588497161865234, -15.71728801727295, 9.53437614440918, 0.0725947767496109, 10.5557861328125, -5.891617774963379, 4.529332160949707, -5.425042152404785, -17.3659133911...