smiles
stringlengths
10
447
coords
listlengths
6
189
energy
listlengths
1
1
forces
listlengths
6
189
[H:8][C:3]1([O:14][C:1](=[N:10][H:4])[N:11]([O:12][C:2]([O:13]1)([H:6])[H:7])[H:5])[H:9]
[ -1.1102780103683472, 0.30630698800086975, -0.07662999629974365, 1.1974329948425293, -0.9766749739646912, 0.6017270088195801, 1.151324987411499, 1.1881879568099976, -0.3912689983844757, -2.605592966079712, -0.7936829924583435, 1.0133329629898071, -1.5568480491638184, -1.7141159772872925, ...
[ -284221.4375 ]
[ -174.58091735839844, 15.030518531799316, 122.44670867919922, -66.41837310791016, 25.577566146850586, 36.76534652709961, -86.87387084960938, -107.45103454589844, -4.17090368270874, 24.500123977661133, 96.4023208618164, -43.041587829589844, 28.711549758911133, 64.6961669921875, 1.518985748...
[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]
[ -0.33956998586654663, -0.5497720241546631, 0.20395700633525848, 0.9495440125465393, -1.4312390089035034, 0.20227399468421936, 2.113823890686035, -0.39723700284957886, -0.17056000232696533, 0.31664198637008667, 1.631945013999939, -0.707925021648407, 0.5823469758033752, 0.6761879920959473, ...
[ -284245.375 ]
[ -1.0364502668380737, -17.228120803833008, 4.131985187530518, -11.43748664855957, 51.88799285888672, -47.81227493286133, -0.2824542820453644, -36.6535758972168, 46.29596710205078, -20.361289978027344, 7.822731018066406, 23.43641471862793, -32.717342376708984, 25.53885841369629, -15.128062...
[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]
[ 1.5106229782104492, -0.15452200174331665, -0.020576000213623047, 0.3636699914932251, 0.3169359862804413, 0.8491460084915161, -1.8231810331344604, -0.3067300021648407, -0.11480999737977982, 1.8813990354537964, -2.0706748962402344, -0.9118180274963379, 0.20013099908828735, -1.678385019302368...
[ -284286.65625 ]
[ 113.49940490722656, 30.996013641357422, 57.88240432739258, 22.624921798706055, 20.011484146118164, -60.34458541870117, -75.7416763305664, -24.460573196411133, 19.584312438964844, -63.68857955932617, 88.7763442993164, -5.408311367034912, 37.033790588378906, 32.55510711669922, -18.49692344...
[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][H:9]
[ 1.8542779684066772, -0.09150200337171555, -0.07099500298500061, -0.7279629707336426, 0.10550399869680405, 0.04337799921631813, -1.928732991218567, -0.8534799814224243, -0.021316999569535255, 2.4797110557556152, 1.7287869453430176, 0.3588699996471405, 1.0653589963912964, 1.60932195186615, ...
[ -284289.28125 ]
[ -68.99656677246094, -244.136962890625, 56.353668212890625, 51.313621520996094, -31.113277435302734, 43.890987396240234, 2.0345308780670166, 50.30268859863281, 18.41617202758789, -29.24864387512207, -44.77660369873047, -62.72499084472656, 52.526885986328125, -33.096805572509766, 21.159065...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])[O:13][H:7]
[ -2.1321630477905273, 1.4008870124816895, -0.03545200079679489, -1.5696849822998047, -0.049837999045848846, -0.039009999483823776, 0.9032269716262817, 0.8050310015678406, 0.09651999920606613, -3.1308350563049316, 1.1653200387954712, 0.523190975189209, -2.108483076095581, 2.1661319732666016,...
[ -284229.0625 ]
[ -64.1039810180664, -62.68440628051758, 32.727691650390625, -45.16944885253906, -4.71787691116333, -17.125526428222656, 31.29691505432129, 33.24398422241211, -42.28558349609375, 24.098995208740234, 20.706138610839844, -45.36874008178711, -10.920629501342773, -20.660276412963867, -29.28539...
[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]
[ 0.4293360114097595, -0.8926180005073547, 0.3929609954357147, 1.7169530391693115, -0.1206279993057251, -0.07572899758815765, -2.014512062072754, -0.6072810292243958, -0.21653500199317932, -0.9421110153198242, 1.1163389682769775, 1.5220099687576294, 0.2593669891357422, -1.892428994178772, ...
[ -284291.84375 ]
[ -28.591638565063477, 34.28691101074219, -102.24034881591797, 50.74094009399414, -90.7755126953125, 16.160484313964844, 17.268569946289062, -39.114131927490234, -4.0557332038879395, 14.115376472473145, -3.840543508529663, -51.111114501953125, 21.190441131591797, 32.799434661865234, 20.534...
[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]
[ -2.4655919075012207, 0.2786569893360138, 0.08203200250864029, 0.556210994720459, -1.5277760028839111, 0.02930000051856041, 0.8069130182266235, 1.4634920358657837, 0.20219700038433075, -2.6679389476776123, 0.3308050036430359, -0.9768990278244019, -3.064811944961548, 0.9361000061035156, 0....
[ -284243.09375 ]
[ 21.252506256103516, -10.766117095947266, -41.747802734375, -2.7588765621185303, -56.33688735961914, 29.272127151489258, 6.7368483543396, 31.718873977661133, -3.8919286727905273, -1.7228995561599731, -2.719710111618042, -9.966858863830566, 4.512239933013916, -10.853639602661133, 14.255839...
[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]
[ -0.46274998784065247, -0.3766219913959503, -0.08740700036287308, 1.681609034538269, -0.7627729773521423, 0.20424699783325195, 0.8094329833984375, 1.2406339645385742, 0.24601000547409058, -2.1307249069213867, 1.1957180500030518, -0.32006099820137024, -3.23830509185791, 0.2869580090045929, ...
[ -284250.625 ]
[ -100.76166534423828, -138.0301513671875, 3.062361478805542, -61.645957946777344, 8.921234130859375, 137.56784057617188, 40.72148132324219, 132.76600646972656, 1.8406562805175781, -51.326114654541016, -67.36241912841797, 27.08663558959961, 31.902061462402344, 6.517016410827637, -67.944183...
[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]
[ 1.9651479721069336, -0.0691550001502037, 0.10562500357627869, 0.788906991481781, 0.7842850089073181, -0.166594997048378, -1.9883209466934204, -0.30145299434661865, 0.1030689999461174, 1.2311420440673828, -1.7785730361938477, 0.7566080093383789, 3.0535900592803955, 0.30601200461387634, -0...
[ -284250.90625 ]
[ 93.01119995117188, 4.996265888214111, 61.272377014160156, -38.570316314697266, 28.82508087158203, 66.21148681640625, -77.95903778076172, -11.692164421081543, 129.73265075683594, 17.70751953125, 12.354449272155762, -43.849361419677734, -77.68138885498047, -32.9769172668457, 33.72785568237...
[H+:8].[H+:9].[H:6][C:1]([H:7])([C:2](=[O:12])[O-:13])[N:11]([C-:3]=[O:14])[N:10]([H:4])[H:5]
[ -0.37106600403785706, 0.13881400227546692, 1.0193949937820435, -1.3701189756393433, -0.3776710033416748, 0.05936700105667114, 1.8871350288391113, -0.02185099944472313, -0.22670499980449677, 0.09540600329637527, 2.9146718978881836, -0.06837999820709229, -0.22534599900245667, 1.5143100023269...
[ -284245.1875 ]
[ 21.242773056030273, 34.61603546142578, 73.12816619873047, -37.07366180419922, 0.15176019072532654, -54.231483459472656, -50.407161712646484, -84.89376831054688, -21.031967163085938, 12.842844009399414, -61.99934005737305, 3.808467149734497, 46.66531753540039, 52.763648986816406, 79.47158...
[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][H:9]
[ 1.5994679927825928, -0.17960099875926971, -0.002022000029683113, -0.595408022403717, 0.12339100241661072, 0.04778800159692764, -1.8810869455337524, -0.8560670018196106, 0.14348900318145752, 2.9410810470581055, 1.197685956954956, 0.4329099953174591, 1.2680569887161255, 1.7941190004348755, ...
[ -284278.40625 ]
[ -2.3107845783233643, -117.36629486083984, -48.12621307373047, -32.3239860534668, -7.179690837860107, -45.55002212524414, -19.587980270385742, 7.790226459503174, 51.974849700927734, -66.99384307861328, -3.6906425952911377, -43.906524658203125, 30.543785095214844, -30.13093376159668, -6.03...
[H:7][C@:2]1([O:14][C:3](=[N:11][H:9])[N:10]([O:13]1)[H:8])[C:1]([H:5])([H:6])[O:12][H:4]
[ 1.3500560522079468, -0.3916740119457245, -0.7217770218849182, 0.42115798592567444, -0.7810109853744507, 0.4097760021686554, -1.3651959896087646, 0.13349099457263947, -0.17484700679779053, 3.2464489936828613, 0.6858479976654053, -0.7030640244483948, 1.7789039611816406, -1.4397809505462646, ...
[ -284219.9375 ]
[ 96.27066040039062, -89.08712005615234, -35.558326721191406, 46.05640411376953, -34.336669921875, 47.37910079956055, -131.3628387451172, 2.6888647079467773, -26.90793800354004, -52.02922439575195, -32.79995346069336, 22.376911163330078, -34.873252868652344, 71.34786224365234, 25.205358505...
[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]
[ 0.3498690128326416, -0.1587900072336197, 0.032579001039266586, -1.9768710136413574, 0.11056199669837952, -0.07020500302314758, -2.502178907394409, -1.1004539728164673, 0.0772159993648529, 2.401556968688965, -1.4230610132217407, 0.2775390148162842, 2.2047619819641113, 1.2560850381851196, ...
[ -284220.0625 ]
[ 79.71586608886719, -148.9805450439453, -17.913951873779297, -22.838895797729492, 95.54408264160156, -65.9110336303711, 42.99403762817383, -39.08639907836914, 41.5699577331543, 34.13344955444336, 36.89903259277344, -39.330997467041016, -77.12724304199219, -73.55992889404297, 26.9012527465...
[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]
[ 1.9983240365982056, 0.8130859732627869, -0.3115540146827698, -0.010653999634087086, -0.9660149812698364, -0.12941400706768036, -2.300992965698242, 0.01707400009036064, -0.1681949943304062, 1.634626030921936, -1.2714810371398926, -0.3504529893398285, 2.3963029384613037, 1.8130179643630981, ...
[ -284204.25 ]
[ -34.70710754394531, -118.67306518554688, -27.241714477539062, -56.06067657470703, 30.619482040405273, 91.11432647705078, 5.000874042510986, 158.60845947265625, -77.47500610351562, 78.20524597167969, 59.65232467651367, -17.913049697875977, -8.866708755493164, -45.81087875366211, 12.585970...
[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]
[ 2.2323250770568848, -0.923425018787384, -0.5071269869804382, -0.0750880017876625, 0.9615380167961121, -0.012660999782383442, -1.7708040475845337, -0.8400920033454895, -0.36198899149894714, 2.6096010208129883, -2.01342511177063, -0.11543600261211395, 1.9908119440078735, -0.6392629742622375,...
[ -284248.375 ]
[ 60.65073776245117, -60.16199493408203, 207.0245819091797, -1.2252756357192993, -17.23756980895996, -41.190635681152344, 29.6077938079834, -42.5594596862793, 4.873013019561768, -24.095008850097656, 52.8199577331543, -53.4370002746582, -36.248619079589844, 11.692657470703125, -91.057296752...
[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]
[ 0.6158990263938904, -0.9313960075378418, 0.12387800216674805, 1.781546950340271, 0.1563819944858551, -0.12712499499320984, -1.7381160259246826, -0.3083690106868744, -0.7327809929847717, -1.6239769458770752, -0.040421001613140106, 2.059770107269287, 1.0355249643325806, -1.5646309852600098, ...
[ -284210.21875 ]
[ 41.386295318603516, -59.73369216918945, 8.355705261230469, 76.05038452148438, -63.85828399658203, -24.317035675048828, -155.49749755859375, -26.162412643432617, 7.432188987731934, 76.62847137451172, 37.63394546508789, -58.5540771484375, -52.85829544067383, 20.708498001098633, 76.72587585...
[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]
[ 1.7136720418930054, -0.11316999793052673, 1.1558539867401123, 1.4251660108566284, 0.03756900131702423, -0.2985619902610779, -1.293647050857544, -0.054993998259305954, 0.050523001700639725, 2.4070839881896973, 0.6786230206489563, 1.4729429483413696, 2.270174026489258, -1.0935629606246948, ...
[ -284278.59375 ]
[ 1.6907187700271606, -20.12371826171875, 8.485895156860352, -0.031344808638095856, 45.40336227416992, -17.473304748535156, -47.19972229003906, 29.390336990356445, 28.35114860534668, -7.953577041625977, -5.484805107116699, -1.2106295824050903, -16.493513107299805, 18.237930297851562, 19.21...
[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]
[ -0.20199500024318695, -0.44656598567962646, 0.8913959860801697, -1.4555859565734863, -0.27369800209999084, 0.16105499863624573, 1.8470799922943115, -0.14999300241470337, -0.31650999188423157, 0.9139260053634644, 2.249582052230835, -0.6639450192451477, 0.750980019569397, 2.0053300857543945,...
[ -284286.125 ]
[ 34.84010696411133, -34.27507019042969, -25.948999404907227, -105.33646392822266, -29.919342041015625, -89.8603744506836, 83.4979248046875, -50.7933464050293, 31.40917205810547, -13.102919578552246, -28.47871208190918, 78.53457641601562, -0.12039759755134583, 24.985193252563477, -57.40248...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][N:10]([H:7])[C:2](=[O:12])[C:1]([H:4])([H:5])[H:6]
[ -2.2439169883728027, 0.9000710248947144, -0.19763700664043427, -1.4302239418029785, -0.2507390081882477, 0.15621699392795563, 1.7074650526046753, -0.7771559953689575, 0.03684600070118904, -3.4603350162506104, 0.8067430257797241, 0.07903199642896652, -1.8460160493850708, 1.7745369672775269,...
[ -284230.5 ]
[ -137.087646484375, 35.07748794555664, -39.078155517578125, 52.23113250732422, -2.8115081787109375, 28.57523536682129, 0.8869727849960327, 58.69960021972656, -5.107785224914551, 79.42044067382812, 1.8059544563293457, -5.814409255981445, -4.720139503479004, -4.2772955894470215, -9.27757358...
[H:9][C:3](=[O:14])[O:13][C:2](=[N:11][H:8])[N:10]([C:1]([H:4])([H:5])[H:6])[O:12][H:7]
[ -2.1955490112304688, -0.5960829854011536, 0.2119390070438385, -0.31164100766181946, 0.6920740008354187, -0.023513000458478928, 1.855105996131897, 0.08257299661636353, -0.15966899693012238, -2.686116933822632, 0.07138299942016602, -0.6160129904747009, -2.4432380199432373, -0.097042001783847...
[ -284235.3125 ]
[ 29.24468231201172, -10.071866989135742, -33.774818420410156, -6.1407551765441895, 94.79409790039062, -1.0808663368225098, 20.39818000793457, -30.383312225341797, 125.61701965332031, 27.929304122924805, -45.922733306884766, 18.429954528808594, -29.087339401245117, 21.73627281188965, 60.50...
[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]
[ -0.8626289963722229, 1.5000029802322388, -0.09298700094223022, 0.6862300038337708, 1.464966058731079, 0.055319998413324356, 0.03714799880981445, -0.7246509790420532, -0.06983400136232376, -2.4499619007110596, -0.9565749764442444, 0.6901000142097473, -1.3386280536651611, 2.0083189010620117,...
[ -284278.5625 ]
[ 23.032066345214844, -14.549332618713379, 7.956247329711914, 8.694497108459473, 32.70771408081055, -14.908823013305664, -18.30939483642578, 12.113516807556152, 40.2674560546875, -13.070261001586914, 0.11047108471393585, -17.702804565429688, -0.7673495411872864, 21.9564208984375, 2.4495658...
[H+:8].[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]
[ -2.1208250522613525, -1.6171009540557861, 0.24983400106430054, -1.0809299945831299, -0.43258899450302124, -0.16373300552368164, 2.3201870918273926, 0.23520399630069733, -0.07065500319004059, -3.1466429233551025, -1.2143030166625977, 0.9255710244178772, -1.503371000289917, -2.57100009918212...
[ -284188.78125 ]
[ -10.72135066986084, -28.590288162231445, -66.22066497802734, -126.11873626708984, 26.261959075927734, 37.55804443359375, 17.358577728271484, -18.859094619750977, 31.825490951538086, 80.4067611694336, -33.62506866455078, -49.698665618896484, -32.71244812011719, 55.86253356933594, 3.337091...
[H+:7].[H:8]/[C:2](=[C:3](/[O-:13])\[O:12][H:9])/[N:10]([C:1]([H:4])([H:5])[H:6])[N:11]=[O:14]
[ -1.5093849897384644, -1.5918550491333008, -0.013806999661028385, 0.20611900091171265, -0.15533900260925293, -0.9383209943771362, 1.344020962715149, -0.1698330044746399, 0.09494999796152115, -2.0186450481414795, -2.0726540088653564, -0.8567119836807251, -2.5324759483337402, -1.4156850576400...
[ -284242.96875 ]
[ -11.056339263916016, -16.578807830810547, 43.496856689453125, -27.061906814575195, -112.1152114868164, -21.791824340820312, -13.683605194091797, -23.6276912689209, -10.118559837341309, 33.919891357421875, -10.88883113861084, -15.294207572937012, 28.473154067993164, -12.973882675170898, 3...
[H+:7].[H:6]/[C:1](=[C:2](\[O-:13])/[O:12][H:8])/[N:11]([C:3](=[O:14])[H:9])[N:10]([H:4])[H:5]
[ 0.4790250062942505, -0.9298329949378967, 0.5781750082969666, 1.795106053352356, -0.12096100300550461, 0.03538599982857704, -1.9454150199890137, -0.6869699954986572, -0.11642099916934967, -0.9359059929847717, 2.091799020767212, -0.20085300505161285, -0.9627609848976135, 1.565837025642395, ...
[ -284247 ]
[ -23.12645149230957, -46.23079299926758, -38.586639404296875, -153.0587921142578, 62.14221954345703, -44.65968704223633, 6.445085525512695, -40.46308135986328, -41.0667610168457, 12.402711868286133, -83.36286926269531, 38.35004806518555, 9.50525188446045, -30.350242614746094, -50.84218978...
[H:9][C:3](=[O:14])[O:13][C:2](=[N:10][C:1]([H:4])([H:5])[H:6])[N:11]([H:7])[O:12][H:8]
[ 2.5812671184539795, -0.17301300168037415, 0.5301340222358704, 0.5390059947967529, -0.1939769983291626, -0.3837209939956665, -1.6656379699707031, -1.0407860279083252, 0.04222699999809265, 3.040134906768799, 0.6111639738082886, -0.1491599977016449, 3.4225668907165527, -0.8329179883003235, ...
[ -284282.5625 ]
[ -3.727590560913086, -2.5513651371002197, -15.654184341430664, -58.33128356933594, -17.26624298095703, 5.324806213378906, -49.11001205444336, 55.63077163696289, 17.52503204345703, -21.38869857788086, 2.122488021850586, 27.221834182739258, 9.628215789794922, -13.309556007385254, 21.2118892...
[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]
[ -3.071394920349121, -0.30976200103759766, 0.0995040014386177, 0.31158700585365295, 0.6534280180931091, 0.01267900038510561, 1.345460057258606, -0.5098329782485962, 0.14271000027656555, -3.3213939666748047, 0.16086000204086304, 1.1722639799118042, -3.1938560009002686, 0.5547639727592468, ...
[ -284251.53125 ]
[ -12.014314651489258, 32.62709045410156, 7.26406717300415, -22.516071319580078, 51.936317443847656, 9.959053039550781, -22.331626892089844, 42.381961822509766, -24.001237869262695, 16.570199966430664, -24.45856475830078, -52.71681594848633, -24.096790313720703, -47.225799560546875, 38.090...
[H+:4].[H:5][C-:1]([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])/[C:3](=[N:11]\[O:14][H:9])/[H:8]
[ -2.894479990005493, -0.3281179964542389, 0.10095600038766861, -0.6187660098075867, 0.03632500022649765, -0.08552899956703186, 1.6720960140228271, 1.1084569692611694, -0.03303999826312065, -3.892554998397827, 0.3623169958591461, -0.618943989276886, -2.5763349533081055, -1.3802380561828613, ...
[ -284241.9375 ]
[ -73.36940002441406, -34.82063674926758, -40.82292175292969, -3.3792850971221924, 47.312095642089844, 21.510356903076172, 35.60607147216797, -22.02227020263672, 22.452116012573242, 67.14485168457031, -60.06602096557617, 64.21187591552734, -25.545604705810547, 77.91287994384766, 50.5430488...
[H+:4].[H+:8].[H:9][C:3]1=[N:10][O:13][C@:2]([O:14][N-:11]1)([H:7])[C:1]([H:5])([H:6])[O-:12]
[ -1.6939940452575684, -0.7747470140457153, -0.08943100273609161, -0.3572640120983124, -0.2619599997997284, 0.33069300651550293, 1.8898730278015137, 0.5532580018043518, 0.16389399766921997, -1.7974679470062256, 1.4700959920883179, 0.19518700242042542, -1.8933119773864746, -1.521394968032837,...
[ -284136.90625 ]
[ -14.465306282043457, 58.260047912597656, 0.48191648721694946, -53.1347770690918, -89.36981201171875, 33.36030578613281, -52.34486389160156, 114.04918670654297, -29.154245376586914, -77.31114196777344, -113.05624389648438, -23.01835823059082, -31.362489700317383, -33.853092193603516, 35.0...
[H+:4].[H:5][C:1]#[N:10].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O-:12]
[ -1.533959984779358, 1.9381239414215088, 0.016481000930070877, -1.1192289590835571, -1.313951015472412, 0.03484399989247322, 1.746379017829895, 0.20170900225639343, -0.26103898882865906, -2.664591073989868, 2.0327320098876953, -0.8133040070533752, -0.9818289875984192, 2.6716790199279785, ...
[ -284188.78125 ]
[ -17.044105529785156, -31.378931045532227, 26.368614196777344, 2.5743250846862793, -13.610816955566406, 39.05765914916992, 73.42576599121094, 93.02363586425781, -47.78390121459961, 95.52884674072266, -2.1134390830993652, 63.23905944824219, -33.20085144042969, -0.7469451427459717, -40.5155...
[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]
[ -2.172663927078247, -1.4968880414962769, 0.07036899775266647, -1.1006929874420166, -0.4476799964904785, -0.027118999511003494, 2.261423110961914, 0.15154500305652618, -0.1581439971923828, -3.0269370079040527, -1.355070948600769, 0.7958300113677979, -1.7874640226364136, -2.512026071548462, ...
[ -284267.71875 ]
[ -48.198646545410156, -24.1345272064209, -25.419057846069336, -15.030269622802734, 53.30357360839844, -6.85908317565918, 36.899261474609375, -64.43458557128906, 14.646554946899414, 30.03643035888672, 13.928667068481445, -7.899054050445557, 1.049644947052002, 21.365373611450195, -14.060974...
[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]
[ -2.3644440174102783, 0.6331380009651184, -0.0938510000705719, 0.8231610059738159, -1.053570032119751, -0.6220369935035706, 2.1533899307250977, 0.4517059922218323, 0.6159459948539734, -2.3662068843841553, -1.0400639772415161, 0.979960024356842, -3.0832440853118896, 1.629040002822876, -0.2...
[ -284216.21875 ]
[ -85.69581604003906, -36.74321746826172, 55.606040954589844, -6.570569038391113, 76.26138305664062, -68.55841064453125, -18.510967254638672, 79.19580078125, -79.6715316772461, -41.026973724365234, 31.88047218322754, -41.05364227294922, 66.26008605957031, -55.070552825927734, -11.661657333...
[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]
[ -2.4996719360351562, -0.5911250114440918, 0.4140140116214752, 0.32666900753974915, 0.9296259880065918, 0.05080199986696243, 1.5509929656982422, -1.0914549827575684, 0.3263869881629944, -2.633013963699341, -1.7146879434585571, 0.5842059850692749, -2.2003860473632812, -0.20315800607204437, ...
[ -284279.65625 ]
[ -13.683956146240234, -43.689022064208984, -8.4771728515625, 30.504793167114258, 80.2226333618164, 19.00909996032715, 48.02104187011719, -11.31663990020752, 32.55445098876953, -12.311548233032227, 35.12309265136719, -9.265375137329102, -7.420077323913574, 1.0102009773254395, -37.544025421...
[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]
[ -1.5043070316314697, 0.14827799797058105, -0.07346200197935104, 0.37790098786354065, -0.9699670076370239, -0.664870023727417, 2.122706890106201, 0.17117199301719666, 0.5728729963302612, -2.9431300163269043, 1.2047239542007446, 0.4914720058441162, -3.1918540000915527, -0.430990993976593, ...
[ -284295.8125 ]
[ -7.3228373527526855, 193.6058349609375, 13.918915748596191, 21.509553909301758, -59.0922966003418, 21.621929168701172, 35.058799743652344, 73.80537414550781, 27.025802612304688, -10.405741691589355, -19.399639129638672, -11.338272094726562, 29.78926658630371, 45.73575210571289, -75.76150...
[H+:4].[H+:7].[H+:9].[H:8]/[C:3](=[C:2](\[O-:13])/[O:12]/[C:1](=[N:10]/[H:5])/[N-:11][H:6])/[O-:14]
[ 1.5186289548873901, -0.2907769978046417, -0.017772000283002853, -0.6879709959030151, 0.7960889935493469, -0.1795469969511032, -2.0320260524749756, 0.21667000651359558, 0.43240800499916077, 2.11757493019104, 1.173380970954895, 1.843917965888977, 3.4983859062194824, 0.1761160045862198, 0.5...
[ -284180.59375 ]
[ 22.410747528076172, -23.772539138793945, -18.04299545288086, -86.3237075805664, -106.42558288574219, 79.76719665527344, -85.30631256103516, -33.30419921875, 42.61220932006836, 39.3381233215332, -96.67784881591797, -89.07764434814453, -43.39278030395508, 6.656866073608398, 15.833106994628...
[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]
[ 3.1849770545959473, -0.3721509873867035, 0.36173999309539795, 1.8289289474487305, 0.2963370084762573, -0.16987699270248413, -1.422379970550537, -0.880981981754303, -0.3016720116138458, 3.0823450088500977, -0.6555669903755188, 1.4529720544815063, 3.5809829235076904, -1.2358009815216064, -...
[ -284241.0625 ]
[ -36.985382080078125, -15.508267402648926, -2.434270143508911, 12.671642303466797, -63.61935806274414, 61.4121208190918, 92.91313171386719, -20.667850494384766, 7.65185546875, -4.713787078857422, 7.009701251983643, -31.484786987304688, -22.941301345825195, 3.9179041385650635, 5.0703096389...
[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]
[ -3.0612540245056152, 0.0572660006582737, 0.2772600054740906, 0.19117900729179382, 0.3133170008659363, -0.172993004322052, 1.974071979522705, -0.8485069870948792, -0.01001999992877245, -3.5819809436798096, 0.5887259840965271, -0.5713350176811218, -4.035852909088135, -0.4735339879989624, 0...
[ -284206.84375 ]
[ -24.719257354736328, -4.458874225616455, -1.541695475578308, -86.51785278320312, -7.058418273925781, 36.50314712524414, -24.406171798706055, -177.2825927734375, -87.98049926757812, 33.789554595947266, 16.166847229003906, 20.231290817260742, 48.91257095336914, -22.80304527282715, 5.377944...
[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]
[ -2.1513020992279053, -1.3405050039291382, 0.21764899790287018, 0.1491200029850006, 1.218804955482483, 0.14725400507450104, 1.6283429861068726, -0.9819899797439575, 0.3815869987010956, -2.362190008163452, -2.254805088043213, -0.4631029963493347, -1.8483840227127075, -1.53963303565979, 1.2...
[ -284211.09375 ]
[ 7.966910362243652, -4.04534912109375, -44.31068801879883, 20.673831939697266, 35.378177642822266, -26.65056800842285, 42.74622344970703, -37.47776794433594, -64.86160278320312, 18.540298461914062, 30.910932540893555, 34.11048889160156, 6.465366840362549, 0.9298651218414307, -34.242240905...
[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]
[ -1.8818949460983276, -0.04477500170469284, -0.07574400305747986, -0.6078609824180603, 0.8850759863853455, 0.04645000025629997, 1.8110500574111938, -0.5496129989624023, -0.2889289855957031, -0.8866239786148071, -1.710237979888916, -0.23817600309848785, -2.6184089183807373, 0.453153997659683...
[ -284294.09375 ]
[ 22.604894638061523, 56.03087615966797, -36.647438049316406, 8.3776216506958, -35.32600402832031, -3.2816731929779053, -19.186986923217773, -47.51280975341797, -32.250484466552734, -25.254194259643555, 18.25861930847168, 18.388259887695312, -6.788857460021973, -14.811620712280273, -4.3321...
[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]
[ -2.576016902923584, 0.275301992893219, -0.23752500116825104, 0.41398900747299194, -0.5019180178642273, -0.22082599997520447, 2.5589640140533447, 0.44080400466918945, 0.22459399700164795, -1.2330249547958374, 1.4330259561538696, 0.21984699368476868, -3.578397035598755, 0.04557099938392639, ...
[ -284297.625 ]
[ -43.94892120361328, -1.4790319204330444, -20.465499877929688, 11.529404640197754, -7.619950771331787, -29.226469039916992, -22.44840431213379, 14.690458297729492, 58.47520446777344, -17.20748519897461, 12.034339904785156, -2.4891581535339355, -4.310788154602051, 1.0334240198135376, 2.031...
[H:7]/[C:2](=[N:10]\[O:12][C:1]([H:4])([H:5])[H:6])/[O:13][C:3](=[O:14])[N:11]([H:8])[H:9]
[ 3.6403748989105225, -0.29556599259376526, 0.17655299603939056, 0.17184500396251678, 0.13760800659656525, -0.17963600158691406, -2.011363983154297, 0.12923499941825867, 0.04729599878191948, 3.7524399757385254, -0.9933429956436157, 1.0207730531692505, 3.7273600101470947, -0.6583589911460876,...
[ -284301.28125 ]
[ 6.130066394805908, 60.59117889404297, -2.547518253326416, 111.0970687866211, -55.6933479309082, -17.519668579101562, -37.312416076660156, -54.951602935791016, -32.50160217285156, -9.856634140014648, 2.869267225265503, -13.27707290649414, -3.8783178329467773, -27.44109535217285, -7.937959...
[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]
[ -2.3132638931274414, -1.1632319688796997, -0.4526059925556183, 0.25536900758743286, 0.9215099811553955, 0.05934000015258789, 1.963420033454895, -0.8026090264320374, 0.27222099900245667, -1.4580769538879395, -1.3928430080413818, -0.9859039783477783, -3.378582000732422, -0.937828004360199, ...
[ -284217.75 ]
[ -29.920106887817383, -11.250870704650879, 99.29899597167969, -13.286739349365234, 76.12822723388672, 4.097900867462158, -10.263726234436035, -40.58953857421875, 27.961807250976562, 23.724674224853516, -5.870888710021973, -55.0560302734375, 64.10148620605469, -2.370758533477783, 25.020088...
[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]
[ -0.5983309745788574, -0.3953790068626404, -0.25080201029777527, 1.6377760171890259, -0.8301550149917603, 0.37325501441955566, 1.0159610509872437, 1.2671420574188232, 0.0854720026254654, -2.2673299312591553, 1.1327019929885864, 0.8532770276069641, -3.5419459342956543, -0.12124700099229813, ...
[ -284285.4375 ]
[ 3.662964344024658, -40.21773147583008, 32.00943374633789, 13.333174705505371, -9.280220031738281, 40.397090911865234, -13.701839447021484, 13.271452903747559, 94.14572143554688, -31.471542358398438, -53.47843551635742, -48.20537185668945, 44.97368240356445, 43.44819641113281, -24.1365280...
[H:8]/[C:3]/1=[N:10]/[O:13][C:2]([O:12][C:1]([O:14][N:11]1[H:9])([H:4])[H:5])([H:6])[H:7]
[ 1.7546559572219849, 0.5295789837837219, 0.04035000130534172, 0.15625900030136108, -1.420011043548584, 0.40293601155281067, -1.55696702003479, 0.7623969912528992, 0.29058900475502014, 2.8259239196777344, 0.562038004398346, -0.3894909918308258, 1.8470170497894287, 1.1933729648590088, 0.907...
[ -284211.875 ]
[ 20.3673095703125, -39.56679153442383, 29.471725463867188, 75.4468002319336, -16.848936080932617, 57.69493865966797, 71.51548767089844, -57.616050720214844, -64.95880889892578, -48.886512756347656, 7.463288307189941, -14.269052505493164, -0.9938366413116455, -24.002439498901367, 26.298141...
[H+:5].[H:6]/[C:1](=[C:2](\[N:10]([H:7])[N:11]([H:8])[C:3](=[O:14])[H:9])/[O-:13])/[O:12][H:4]
[ -0.7617459893226624, 1.0703370571136475, 0.21379700303077698, -0.9981300234794617, -0.5186439752578735, -0.06143699958920479, 2.480587959289551, 0.08215200155973434, 0.042555999010801315, -2.7486579418182373, 0.1998559981584549, 0.0403669998049736, -0.46935099363327026, 1.9257299900054932,...
[ -284155.34375 ]
[ -94.93113708496094, 37.98860168457031, -27.24614715576172, 103.37381744384766, -0.8350634574890137, -37.16196823120117, -120.58187103271484, 127.54704284667969, -72.71138763427734, 42.729026794433594, 104.16050720214844, 32.420188903808594, -14.796998977661133, -77.72698974609375, 79.179...
[H:7][C:3](=[O:14])[O:13][C:2](=[N:10][N:11]([H:8])[H:9])[O:12][C:1]([H:4])([H:5])[H:6]
[ 1.080348014831543, 1.8492779731750488, 0.23081600666046143, -0.3107680082321167, 0.2261350005865097, -0.3678709864616394, 1.2878379821777344, -1.44691002368927, -0.15514099597930908, 1.3646960258483887, 2.0797059535980225, -0.8472440242767334, 1.7505919933319092, 1.1862139701843262, 0.90...
[ -284234.40625 ]
[ 50.48645782470703, -90.16124725341797, -61.04905319213867, -58.39472961425781, -83.99398803710938, -46.382049560546875, 13.06149959564209, 40.37653732299805, 25.7338809967041, 18.234142303466797, -23.201007843017578, 31.463871002197266, -25.854034423828125, 33.02609634399414, -33.4276657...
[H+:6].[H+:7].[H:8]/[C-:2]=[O+:13]/[C+:3]([H:9])[O-:14].[H:4][N:10]([H:5])/[N:11]=[C-:1]/[O-:12]
[ 1.6947569847106934, -0.783627986907959, -0.4472450017929077, -0.679548978805542, 0.12279199808835983, 0.7636070251464844, -2.906467914581299, -0.004393999930471182, -0.20521900057792664, 4.1634979248046875, 0.20357799530029297, -0.8779760003089905, 3.2870171070098877, 1.600998044013977, ...
[ -284138.03125 ]
[ -11.919153213500977, 98.73750305175781, 115.52377319335938, 27.22300910949707, -5.0981221199035645, -22.980558395385742, 136.47714233398438, 127.09729766845703, -15.252165794372559, -72.83472442626953, 13.8785982131958, 65.49736022949219, 49.764923095703125, -15.664338111877441, 11.94884...
[H:7]/[C:3](=[N:10]\[O:13][H:8])/[C:2](=[N:11][O:14][H:9])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.429042100906372, -1.1196930408477783, 0.248308002948761, 0.2707819938659668, -0.06921400129795074, -0.07126399874687195, -1.158897042274475, -0.5517860054969788, 0.02062400057911873, 2.39136004447937, -0.9385179877281189, 1.3603370189666748, 3.0881741046905518, -0.3536269962787628, -0....
[ -284261.125 ]
[ 5.834926128387451, 10.54085922241211, 9.291513442993164, -22.18826675415039, 24.991235733032227, 14.14145278930664, 18.95289421081543, 16.58491325378418, 11.02496337890625, -8.669659614562988, -5.8314008712768555, -25.226037979125977, 0.8985914587974548, -11.141654014587402, 2.5411944389...
[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]
[ 1.7837159633636475, -0.7065320014953613, -0.355567991733551, -1.7320640087127686, -0.8250790238380432, 0.3771570026874542, -2.1266369819641113, 0.5133709907531738, -0.25607800483703613, 0.47466298937797546, 1.0541540384292603, 0.3608730137348175, 2.536726951599121, -1.401108980178833, -0...
[ -284255.28125 ]
[ 9.629746437072754, 0.2774773836135864, -10.513190269470215, 22.02596092224121, 4.19928503036499, -3.914597988128662, 30.58193016052246, 3.1526095867156982, -9.637470245361328, -4.720671653747559, 4.3033671379089355, -1.8709362745285034, -9.18536376953125, 1.9523773193359375, 2.9926755428...
[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]
[ -2.5243101119995117, -0.5525529980659485, 0.2879990041255951, -0.4704900085926056, 0.3044770061969757, -0.09540600329637527, 1.0939619541168213, -1.4207589626312256, -0.20820200443267822, -2.1883199214935303, -0.8413509726524353, 1.3016040325164795, -3.5114920139312744, -0.1157120019197464...
[ -284301.3125 ]
[ -23.260234832763672, 31.5081787109375, 50.92229461669922, 31.95366096496582, 33.245601654052734, -30.285642623901367, 96.67494201660156, -20.230466842651367, 39.90489196777344, -5.6090803146362305, 1.553436279296875, -10.475363731384277, -9.969741821289062, -10.513628005981445, 0.3840423...
[H+:4].[H:7][C@:2](/[C:1](=[N:10]\[H:5])/[N-:11][H:6])([C:3](=[O:14])[O:13][H:9])[O:12][H:8]
[ 1.2257139682769775, -0.06409800052642822, 0.07354599982500076, -0.12321999669075012, -0.2991499900817871, 0.6548920273780823, -1.0953960418701172, 0.4363909959793091, -0.043212998658418655, 1.8400139808654785, 1.5116230249404907, -0.9465039968490601, 0.5411480069160461, 1.6840389966964722,...
[ -284273.4375 ]
[ 16.962604522705078, 107.36304473876953, 28.39035415649414, 96.59120178222656, 25.9646053314209, 38.9547233581543, -124.85140228271484, 52.34755325317383, -93.23339080810547, -25.521066665649414, 15.475610733032227, 116.88955688476562, 87.03610229492188, 11.131292343139648, -47.2543144226...
[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]
[ 0.4507099986076355, -0.758899986743927, 0.44337698817253113, 1.6873159408569336, -0.2065819948911667, -0.031175000593066216, -1.914391040802002, -0.7474240064620972, -0.1726129949092865, -0.8731510043144226, 1.3838560581207275, 1.3096799850463867, 0.37329599261283875, -1.8312809467315674, ...
[ -284298.25 ]
[ -2.0280232429504395, -100.06958770751953, 4.188673496246338, 100.91464233398438, 48.92866897583008, -31.144601821899414, -25.13641929626465, 13.955216407775879, -27.652420043945312, -2.13879656791687, -9.339827537536621, -0.03413741663098335, 3.5931220054626465, 38.05942153930664, 12.500...
[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]
[ -2.0768539905548096, -0.6449040174484253, -0.27179598808288574, 0.26338499784469604, 1.003005027770996, -0.1871349960565567, 2.1941089630126953, -0.19952599704265594, -0.13369299471378326, -2.0349340438842773, 1.140099048614502, 0.5096679925918579, -2.592545986175537, -1.333196997642517, ...
[ -284236.0625 ]
[ -41.857940673828125, 70.7432632446289, -70.56936645507812, -101.84378814697266, 98.94841003417969, 41.751251220703125, -127.47492980957031, -13.842963218688965, -14.545393943786621, -44.048221588134766, -32.1234130859375, -43.77465057373047, 43.43857955932617, 27.017648696899414, 68.7064...
[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]
[ 0.4961960017681122, -0.9081709980964661, 0.4852890074253082, 1.7514100074768066, -0.049306999891996384, -0.21793200075626373, -2.0804309844970703, -0.6915730237960815, -0.05720800161361694, -1.4393340349197388, 1.733886957168579, -0.3834350109100342, -0.8069570064544678, 1.4377830028533936...
[ -284297.4375 ]
[ -25.084903717041016, 72.51990509033203, -12.682136535644531, -25.1236629486084, -110.04656982421875, 45.06941604614258, 11.107810020446777, -45.40169906616211, 17.655635833740234, 31.814659118652344, -38.94610595703125, 71.27838134765625, -21.440269470214844, 29.07593536376953, 8.9508609...
[H:7][C:2]1=[C:3]([N:11]([C:1](=[O:14])[N:10]1[H:6])[H:9])[H:8].[H:4][O:12][O:13][H:5]
[ -1.117493987083435, 0.8181819915771484, -0.0175199992954731, -2.1035969257354736, -1.2479649782180786, 0.15641899406909943, -0.863644003868103, -1.4158120155334473, -0.3446100056171417, 3.0239710807800293, 1.1203949451446533, -0.3723269999027252, 3.9917008876800537, -0.9423900246620178, ...
[ -284301.9375 ]
[ 6.14341402053833, 16.535911560058594, 1.5077916383743286, 5.67875337600708, -7.413578987121582, 1.7251869440078735, -6.319638729095459, -19.091840744018555, -1.6662113666534424, -12.315203666687012, -7.012149810791016, -4.951467990875244, -5.648744106292725, 4.232015132904053, 4.05360603...
[H+:4].[H+:9].[H:7][C:2]([H:8])([C-:3]=[O:14])[O:13]/[C:1](=[N:11]\[H:6])/[N:10]([H:5])[O-:12]
[ 1.4229429960250854, -0.2585490047931671, -0.17241600155830383, -0.7997199892997742, -0.6728540062904358, 0.6365759968757629, -1.7122440338134766, 0.026436999440193176, -0.3405280113220215, -0.008270000107586384, 2.1793630123138428, 1.082131028175354, 2.383439064025879, 1.4805710315704346, ...
[ -284072.125 ]
[ 31.220046997070312, -59.90083694458008, 41.082035064697266, -120.34000396728516, -0.4060784876346588, 90.80929565429688, -191.79571533203125, -14.879611015319824, -32.37320327758789, 0.6685563921928406, -32.525360107421875, -128.94468688964844, -71.80990600585938, -5.343844413757324, 5.7...
[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]
[ -1.4593839645385742, -0.7222840189933777, 0.09804300218820572, -0.33593401312828064, -0.01259700022637844, 0.02144699916243553, 1.01814603805542, -0.5610880255699158, 0.014041000045835972, -2.909363031387329, 0.730426013469696, -0.28236299753189087, -3.5338480472564697, -0.6972370147705078...
[ -284249.71875 ]
[ -146.1815948486328, -85.71379089355469, 124.01116943359375, 82.75849914550781, 120.13968658447266, -23.197490692138672, 77.11412811279297, -94.4383316040039, 10.938807487487793, 10.21718978881836, 68.33213806152344, -29.19476318359375, 55.81785583496094, 33.15345764160156, 56.04899597167...
[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]
[ 1.7001949548721313, 0.020566999912261963, -0.06351199746131897, -0.43689000606536865, -0.07749699801206589, 0.974390983581543, -2.3798880577087402, 0.3254300057888031, -0.41217100620269775, 2.3039729595184326, -1.6575820446014404, -0.6943169832229614, 3.364198923110962, -0.2765350043773651...
[ -284343.75 ]
[ -51.96623992919922, 106.18221282958984, 16.076627731323242, -27.234506607055664, -21.611234664916992, -8.188555717468262, 4.992400169372559, -68.6646499633789, -8.519584655761719, 31.84555435180664, 20.4262752532959, 6.7388811111450195, 20.45448875427246, 2.1136903762817383, -17.77215194...
[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]
[ -3.0468130111694336, -0.25485900044441223, -0.1841830015182495, -0.7013869881629944, 0.1933480054140091, 0.04155199974775314, 2.375840902328491, 0.2926959991455078, -0.4051069915294647, -3.4588539600372314, 0.14615599811077118, -1.3402179479599, -3.245297908782959, 0.6961759924888611, 0....
[ -284238.34375 ]
[ -5.231836318969727, 82.25559997558594, -1.7083044052124023, -21.51980972290039, -47.37858963012695, -1.926311731338501, -4.646411895751953, -82.34322357177734, 25.589128494262695, 46.208553314208984, -33.12818145751953, 76.67671203613281, 14.267006874084473, -60.3194694519043, -53.433696...
[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[C:1](=[O:12])[N:10]([H:4])[H:5]
[ 1.6309629678726196, 0.20290100574493408, -0.12995600700378418, 0.7544429898262024, -1.012684941291809, 0.2976590096950531, -2.0267388820648193, 0.42401498556137085, -0.5924400091171265, 1.7702959775924683, 2.140130043029785, 0.5013189911842346, 0.048006001859903336, 1.1454639434814453, 0...
[ -284267.25 ]
[ -118.00028228759766, -25.2788028717041, 70.8301010131836, -24.74179458618164, -53.923980712890625, 100.8001937866211, 39.08205032348633, -38.57628631591797, 120.6048583984375, -22.307817459106445, -1.9995931386947632, -5.944784164428711, 67.25914001464844, 43.79633331298828, 5.4693803787...
[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]
[ 3.1719460487365723, -0.2431029975414276, 0.21017800271511078, 0.7095760107040405, 0.15529899299144745, -0.0702819973230362, -1.7656329870224, -0.1680079996585846, 0.08579599857330322, 3.5291569232940674, 0.8308709859848022, -0.4155980050563812, 3.0043210983276367, 0.2980940043926239, 1.3...
[ -284325.0625 ]
[ -37.33470916748047, 110.04306030273438, -11.869619369506836, 21.168319702148438, 86.1425552368164, -6.119018077850342, -21.857973098754883, -92.87806701660156, -12.093979835510254, -21.292984008789062, -82.89551544189453, 34.02227020263672, 11.037362098693848, -54.5193977355957, -65.5061...
[H+:5].[H+:6].[H:4]/[C-:1]=[O+:12]/[N:10]([H:7])/[C:2](=[C:3](/[H:8])\[N-:11][O:14][H:9])/[O-:13]
[ 2.7032430171966553, -0.7281069755554199, 0.4839949905872345, -0.10435599833726883, 0.7027429938316345, 0.03065199963748455, -1.5330690145492554, 0.7505940198898315, 0.2254129946231842, 3.6764609813690186, -0.5049300193786621, -0.05295399948954582, 2.372096061706543, -0.28832000494003296, ...
[ -284174.96875 ]
[ 12.776286125183105, -40.12531280517578, -2.838472604751587, 42.33384323120117, -32.52223587036133, 5.476401329040527, 59.411720275878906, 150.94544982910156, -5.193550109863281, -2.5490028858184814, -11.358646392822266, 50.56229782104492, 29.465721130371094, -21.16535758972168, -105.6421...
[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]
[ 0.7345190048217773, 0.6515750288963318, -0.15225200355052948, -1.7520320415496826, 0.43613800406455994, 0.11528100073337555, -3.141191005706787, -0.1752289980649948, 0.33796998858451843, 1.499137043952942, -1.5782849788665771, 0.543832004070282, 2.513719081878662, 0.8951299786567688, -0....
[ -284195.59375 ]
[ -90.10501098632812, 124.1839828491211, 17.842891693115234, -94.84819793701172, -46.43333053588867, -2.7154603004455566, 55.286109924316406, 45.3166389465332, -55.92748260498047, 20.00840187072754, 19.605939865112305, 4.3287248611450195, 23.1202392578125, -26.058778762817383, 27.859674453...
[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]
[ -1.271878957748413, 0.025172000750899315, -0.05320600047707558, 0.09074000269174576, -0.39714300632476807, -0.5229700207710266, 1.320876955986023, 0.4029709994792938, -0.024275999516248703, -2.766364097595215, -0.5477929711341858, 1.4834610223770142, -1.5181540250778198, -1.475455045700073...
[ -284319.71875 ]
[ -87.62012481689453, 144.1246795654297, -60.60469436645508, 45.39605712890625, 18.310222625732422, -10.965676307678223, 36.875572204589844, -37.40179443359375, 60.019351959228516, 38.587623596191406, 6.155622959136963, -65.35655975341797, 33.765865325927734, -66.28778076171875, 23.3702754...
[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]
[ -2.0861079692840576, -0.6667109727859497, 0.08890499919652939, 1.177122950553894, -0.44693899154663086, 0.0587490014731884, -0.05793499946594238, 1.6274280548095703, -0.2497439980506897, -1.886502981185913, -0.08948200196027756, 1.2368839979171753, -2.8443150520324707, -1.78541898727417, ...
[ -284197.375 ]
[ -124.43373107910156, 18.549583435058594, 11.339802742004395, 27.40561866760254, 62.580318450927734, -18.93891143798828, -18.487937927246094, -38.358116149902344, -29.148300170898438, -13.837750434875488, -57.3838996887207, -84.51588439941406, 59.24653625488281, 77.57572937011719, 13.7984...
[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]
[ 1.6957149505615234, -0.7156339883804321, -0.13203799724578857, -1.7084020376205444, -0.8889930248260498, 0.19966700673103333, -1.8703500032424927, 0.490229994058609, -0.28673499822616577, 0.2897639870643616, 1.0587379932403564, -0.13483299314975739, 2.6662700176239014, -1.5155069828033447,...
[ -284196.15625 ]
[ 79.60424041748047, -72.81951141357422, 9.4952392578125, 17.817907333374023, 2.3866653442382812, -31.885353088378906, 6.640588283538818, 160.01437377929688, 64.51265716552734, 63.277950286865234, 63.843788146972656, 17.02523422241211, -76.59020233154297, 41.671504974365234, -26.3953971862...
[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]
[ 1.9746899604797363, -1.6941560506820679, -0.07043799757957458, 1.0762879848480225, -0.46414199471473694, 0.06827300041913986, -2.2911369800567627, 0.2400979995727539, 0.2089810073375702, 2.805804967880249, -1.5631229877471924, -0.790028989315033, 1.3284369707107544, -2.5135509967803955, ...
[ -284272.40625 ]
[ 15.55856990814209, 6.225223541259766, 7.117673873901367, 24.017505645751953, 13.509740829467773, -1.4555822610855103, 32.531375885009766, -38.5147590637207, -31.068246841430664, -12.966458320617676, 3.9396235942840576, 3.8248941898345947, 6.797262668609619, 6.181664943695068, 4.980697154...
[H+:4].[H+:5].[H+:6].[H:7][C+:3]([N-:10][O:13][C+:2]([C-3:1])[O-:12])[N:11]([H:8])[O:14][H:9]
[ 3.113647937774658, -0.9819930195808411, -0.07119300216436386, 2.188683032989502, 0.25247299671173096, 0.17573300004005432, -1.4169100522994995, -0.3302749991416931, -0.10933099687099457, 4.257238864898682, -0.5169749855995178, -0.8903229832649231, 2.4789319038391113, -2.306126117706299, ...
[ -284129.3125 ]
[ 45.74990463256836, -19.661527633666992, 37.71519470214844, -86.82230377197266, -52.42676544189453, -77.36540985107422, 20.782188415527344, 12.333985328674316, -13.980778694152832, -83.57630157470703, -40.635826110839844, 71.02334594726562, 46.4669189453125, 105.80687713623047, 39.7580337...
[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]
[ 0.6008129715919495, -0.701977014541626, 0.8471919894218445, 1.6252870559692383, -0.06942000240087509, -0.22549700736999512, -1.8406330347061157, -0.7635599970817566, -0.28836899995803833, -0.7054139971733093, 1.3542710542678833, 1.8375070095062256, 0.7854520082473755, -1.7186299562454224, ...
[ -284275.46875 ]
[ 19.69478416442871, 75.67335510253906, -6.73718786239624, 83.4913330078125, -106.49076843261719, 39.03144073486328, 90.37537384033203, -88.8397216796875, 45.9238395690918, -30.97768783569336, -21.622966766357422, -105.44164276123047, -5.83232307434082, -10.242444038391113, -15.79486370086...
[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]
[ -1.6315909624099731, -0.7464370131492615, -0.026892000809311867, -0.25488701462745667, -0.0743200033903122, -0.2820090055465698, 1.1246470212936401, -0.49478599429130554, -0.03470899909734726, -2.7815229892730713, 0.29074400663375854, 1.153581976890564, -3.50763201713562, -0.96570199728012...
[ -284162.40625 ]
[ 126.75398254394531, -164.40328979492188, -59.35029220581055, -38.24021530151367, 98.59695434570312, 84.72331237792969, 128.6815948486328, -23.39671516418457, -70.10679626464844, -42.18276596069336, -33.0599479675293, -110.16275787353516, 40.55751419067383, 91.27033996582031, 87.796836853...
[H+:4].[H+:5].[H+:9].[H:8][C-:3]([C:2]([H:6])([H:7])/[C:1](=[N:11]/[O-:14])/[N:10]=[O:12])[O-:13]
[ 0.20621199905872345, -0.5283129811286926, -0.055890001356601715, -1.1253999471664429, -0.9742540121078491, 0.5250890254974365, -2.1664180755615234, -0.4460720121860504, -0.22418799996376038, 1.8970379829406738, 0.8558779954910278, -0.3905459940433502, -0.7403789758682251, 1.161772966384887...
[ -284108.4375 ]
[ 15.454195022583008, 23.876739501953125, 92.51603698730469, 97.5188980102539, -142.1446990966797, -30.51818084716797, -74.36536407470703, 156.03457641601562, -56.46174621582031, -12.161500930786133, 42.987060546875, 31.843767166137695, 100.07610321044922, -34.38481903076172, -78.742149353...
[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]
[ -0.5586220026016235, -0.3207550048828125, 0.3656589984893799, -0.11668500304222107, 1.037358045578003, 0.8568940162658691, 1.8491899967193604, -0.79339200258255, 0.017652999609708786, -3.382772922515869, -0.8823710083961487, -0.34606999158859253, -2.7548580169677734, 0.6535890102386475, ...
[ -284277.65625 ]
[ 105.473388671875, 15.233807563781738, 17.495420455932617, -32.78104782104492, 32.482444763183594, 6.501918315887451, -30.315658569335938, -61.652061462402344, 13.566675186157227, 17.671180725097656, 23.926111221313477, -5.333023548126221, -1.8102020025253296, -38.65270233154297, -33.3163...
[H:6][C:2]([H:7])([C:1](=[N:11][O:14][H:9])[N:10]([H:4])[H:5])[C:3](=[O:13])[O:12][H:8]
[ 0.8546580076217651, 0.44861099123954773, 0.0051020001992583275, -0.5417360067367554, 1.0446410179138184, 0.10863500088453293, -1.705441951751709, -0.05242199823260307, -0.0005080000264570117, 1.5041600465774536, 2.4217491149902344, 0.11294300109148026, 2.658000946044922, 1.1645829677581787...
[ -284302.5625 ]
[ -52.61564254760742, 112.78082275390625, -12.827398300170898, -33.90816879272461, -27.95464515686035, 1.0022855997085571, -9.984824180603027, 18.17603302001953, 26.3494815826416, -13.970687866210938, 36.079505920410156, 22.412633895874023, 9.80207633972168, 24.8010196685791, -6.0178165435...
[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]
[ -0.1057400032877922, -0.23650500178337097, 0.13746200501918793, -0.5125809907913208, 1.2443519830703735, 0.5339120030403137, 1.322842001914978, 0.010556000284850597, 0.01550699956715107, -2.310914993286133, -2.200134038925171, -0.6115419864654541, -2.3131799697875977, -0.6107640266418457, ...
[ -284293 ]
[ 32.909202575683594, 137.24346923828125, 54.790592193603516, -103.23384094238281, -11.804245948791504, -23.32950210571289, 70.70055389404297, -51.957977294921875, -35.927955627441406, 22.498489379882812, 15.507047653198242, 44.55906677246094, -13.375853538513184, -29.64600372314453, 41.25...
[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]
[ 1.3513480424880981, 0.6729879975318909, 0.24440400302410126, -0.7441080212593079, 0.7853649854660034, -0.7086169719696045, -1.690714955329895, -0.23033499717712402, 0.017869999632239342, 2.7791318893432617, -1.9467840194702148, 0.03959900140762329, 3.2372939586639404, -0.5448920130729675, ...
[ -284302.71875 ]
[ -44.78996658325195, -46.437965393066406, -70.31526184082031, -51.500736236572266, -29.992734909057617, -55.47365188598633, -16.502309799194336, -30.27808380126953, -152.55014038085938, -1.0158324241638184, 41.90996551513672, -16.244709014892578, 15.697992324829102, 22.707645416259766, 32...
[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]
[ -2.089257001876831, -0.4900650084018707, -0.09735199809074402, -0.711575984954834, -1.1406840085983276, 0.6192259788513184, 2.2504289150238037, -0.12237299978733063, -0.13047200441360474, -1.5946730375289917, 2.4386329650878906, 0.5550600290298462, -2.8630170822143555, -1.1178280115127563,...
[ -284223.96875 ]
[ 72.52847290039062, -77.21089935302734, -1.0662357807159424, -85.59809112548828, -55.93183135986328, 37.71428298950195, -56.82242202758789, 81.59204864501953, 40.815425872802734, 34.83023452758789, -76.30062866210938, -39.176841735839844, 15.567209243774414, 4.1191816329956055, 16.3761653...
[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]
[ 1.9215129613876343, 0.6607319712638855, -0.23977699875831604, -0.2186720073223114, -1.0144280195236206, -0.15932400524616241, -2.150376081466675, 0.22119300067424774, -0.08603399991989136, 2.3433659076690674, -1.3544119596481323, -0.22118499875068665, 2.3442471027374268, 1.5302330255508423...
[ -284275.375 ]
[ 20.827512741088867, 13.162741661071777, -22.775543212890625, 63.11335372924805, -62.85041427612305, 13.868584632873535, -32.834842681884766, 19.221078872680664, -51.648643493652344, -21.806982040405273, -8.197308540344238, 21.965373992919922, -25.032554626464844, -15.553252220153809, 30....
[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]
[ 3.0588250160217285, -0.6469060182571411, 0.12442199885845184, 0.9208419919013977, 0.24439500272274017, -0.18415500223636627, -1.4081029891967773, 0.7682420015335083, 0.07447899878025055, 3.0841729640960693, 0.0727040022611618, 0.9469720125198364, 3.4150450229644775, -1.7069519758224487, ...
[ -284259.5625 ]
[ -58.791412353515625, -74.65480041503906, 141.783447265625, 0.46583083271980286, 153.5545196533203, 72.59009552001953, -11.742607116699219, 149.99310302734375, 16.78265380859375, 18.94175148010254, 1.6233617067337036, -9.50437068939209, -13.194524765014648, 53.0322151184082, -31.452671051...
[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]
[ -2.3143630027770996, -1.0576499700546265, -0.11238499730825424, 1.3617680072784424, -0.33156800270080566, -0.05956599861383438, -0.2856979966163635, 1.5081959962844849, -0.27741700410842896, -2.5131239891052246, -0.5550540089607239, 0.9296119809150696, -2.5297629833221436, -2.3253951072692...
[ -284172.5625 ]
[ 29.28500747680664, -2.173053741455078, 28.86517906188965, 36.60013961791992, -16.768831253051758, 68.78715515136719, -1.8721932172775269, -57.047210693359375, 205.3603057861328, 13.374884605407715, -35.3817138671875, -42.4772834777832, 33.76905822753906, 89.94158935546875, 4.997078418731...
[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]
[ -0.3912310004234314, -0.4914740025997162, 0.26924198865890503, 0.9821469783782959, -1.376602053642273, 0.3255780041217804, 2.1902449131011963, -0.4671329855918884, -0.08253499865531921, 0.510528028011322, 1.6406630277633667, -0.6618829965591431, 0.24695700407028198, 0.9949280023574829, 1...
[ -284226.125 ]
[ -5.521885871887207, -58.36274719238281, -49.353790283203125, -39.56490707397461, 14.714988708496094, -31.581024169921875, -1.084132194519043, 36.66347122192383, -19.044580459594727, -20.144460678100586, -14.262618064880371, 28.55707550048828, -16.873571395874023, -9.189870834350586, 1.87...
[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]
[ -1.9778369665145874, 0.08282499760389328, -0.15919999778270721, -0.5906640291213989, 0.7759749889373779, -0.07115200161933899, 1.925544023513794, -0.3283039927482605, -0.35376599431037903, -1.3726379871368408, -1.3412400484085083, -0.5269280076026917, -2.516834020614624, 0.8021140098571777...
[ -284244.15625 ]
[ -27.342010498046875, 159.4385986328125, 29.223857879638672, -7.390951156616211, -56.07862091064453, 60.602725982666016, 15.938224792480469, -22.9888858795166, 60.81700897216797, 87.38922119140625, -79.68434143066406, -83.5409164428711, 11.014463424682617, -49.67752456665039, -49.16153335...
[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]
[ -0.7821409702301025, -1.4674190282821655, -0.11134699732065201, 0.7797579765319824, -1.4228359460830688, 0.1566160023212433, -0.04231800138950348, 0.7226110100746155, -0.038339998573064804, -2.468651056289673, 1.1356209516525269, 0.5452499985694885, -1.0861819982528687, -1.6281859874725342...
[ -284254.1875 ]
[ 4.140230178833008, -42.22003936767578, 17.433252334594727, -42.39570617675781, 28.18044662475586, 35.764461517333984, 37.37753677368164, -3.0708425045013428, 9.016002655029297, -5.9085001945495605, -58.945430755615234, -58.91007614135742, 11.234724998474121, -9.766353607177734, 44.588218...
[H:6]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([H:7])([H:8])[O:13][C:3](=[O:14])[H:9]
[ 1.6941250562667847, -0.7489780187606812, -0.0024500000290572643, -0.5215960144996643, -0.06680600345134735, 0.04277599975466728, -2.830519914627075, 0.05079599842429161, -0.013388999737799168, 3.941132068634033, 0.07080099731683731, -0.4766570031642914, 3.556433916091919, 1.656684041023254...
[ -284320.5625 ]
[ -2.9047837257385254, 31.8443546295166, 3.6376566886901855, -15.181995391845703, 15.883563041687012, -13.163054466247559, -22.304040908813477, 12.27574348449707, -8.825392723083496, -0.49697285890579224, 5.8104567527771, 6.922025203704834, 0.35631075501441956, -4.17056941986084, 5.1825752...
[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]
[ 1.1995660066604614, -0.044456999748945236, -0.07608599960803986, -0.11226899921894073, -0.23314699530601501, 0.7943689823150635, -1.1146479845046997, 0.51767897605896, -0.04179700091481209, 2.744136095046997, 1.4328010082244873, -0.25316599011421204, 1.2044340372085571, 1.753743052482605, ...
[ -284349 ]
[ 47.10357666015625, -68.08106994628906, -28.537479400634766, 25.91863441467285, -65.39806365966797, -46.825618743896484, -13.293002128601074, 26.626142501831055, 27.825084686279297, -20.574462890625, -13.304014205932617, 0.367718368768692, 51.96695327758789, -20.225196838378906, -25.08673...
[H:7][C:3](=[N:10][O:13]/[C:2](=[N:11]\[O:14][H:9])/[O:12][C:1]([H:4])([H:5])[H:6])[H:8]
[ 2.8262128829956055, -0.7998790144920349, -0.025304999202489853, 0.4468570053577423, -0.15959200263023376, 0.016016000881791115, -3.147104024887085, -0.629235029220581, 0.17413300275802612, 3.044044017791748, 0.16049599647521973, -0.655135989189148, 2.8241560459136963, -0.4537070095539093, ...
[ -284185.1875 ]
[ -107.37654113769531, 130.60939025878906, 96.75013732910156, 13.062871932983398, 76.35358428955078, -50.7591667175293, 97.09444427490234, 65.67998504638672, -96.28584289550781, -21.949508666992188, -48.50819778442383, 25.5343017578125, 16.091506958007812, -25.082361221313477, -85.93674468...
[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]
[ -0.4274649918079376, -0.22577700018882751, -0.3242419958114624, -0.2601720094680786, 1.2257779836654663, 0.06750500202178955, 1.7496490478515625, -1.0038440227508545, -0.027148999273777008, -3.56752610206604, -0.510981023311615, -0.035252999514341354, -2.8758509159088135, -0.18280300498008...
[ -284309.78125 ]
[ -55.5192985534668, 12.861810684204102, 38.4730224609375, -14.014238357543945, 15.761850357055664, -19.050901412963867, 3.9338107109069824, -18.614213943481445, -14.652254104614258, 26.99936294555664, -9.261787414550781, -9.75307846069336, 32.036495208740234, 1.481114149093628, -43.294898...
[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][H:9]
[ 1.7072190046310425, 0.006074000149965286, -0.09438200294971466, -0.6036620140075684, 0.05098100006580353, 0.017159000039100647, -1.8477590084075928, -0.8623729944229126, 0.3249939978122711, 2.7650339603424072, -1.790498971939087, -0.07932200282812119, 3.7209270000457764, -0.370357990264892...
[ -284297.3125 ]
[ -54.36995315551758, 156.4586639404297, 84.0873031616211, -65.86060333251953, 70.427490234375, -59.81731033325195, -24.071414947509766, 98.0087890625, -69.71839141845703, -8.128493309020996, -1.934761881828308, -3.2246766090393066, -24.308534622192383, -2.2844901084899902, -3.575862407684...
[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]
[ -0.9870229959487915, 1.3724939823150635, 0.5748440027236938, 0.17019100487232208, -0.5975540280342102, -0.025828000158071518, 1.5848389863967896, -0.03515699878334999, -0.05493300035595894, -1.5004199743270874, 0.9547110199928284, 1.4103089570999146, -1.7807879447937012, 2.0786120891571045...
[ -284238.59375 ]
[ -228.66555786132812, -91.66922760009766, -85.26567840576172, 42.88581466674805, -104.49031829833984, 42.366172790527344, -17.740449905395508, 9.127086639404297, -37.378787994384766, 5.9969353675842285, -6.997128009796143, 27.381399154663086, 20.576757431030273, -15.61019515991211, 6.9490...
[H:9][C:3](=[O:14])[C@:2]([H:7])([C:1](=[N:11][O:12][H:6])[N:10]([H:4])[H:5])[O:13][H:8]
[ -0.8977760076522827, 0.5247200131416321, -0.030415000393986702, 0.47425299882888794, 0.09624599665403366, 0.5189930200576782, 1.2275949716567993, -0.988415002822876, -0.2414190024137497, -1.7232609987258911, 2.201479911804199, -0.8971329927444458, -0.2143079936504364, 2.3904809951782227, ...
[ -284308.84375 ]
[ -21.003318786621094, -70.66231536865234, -2.020092487335205, -14.983433723449707, -24.687057495117188, -7.945230960845947, 11.078441619873047, -9.456151962280273, -9.233755111694336, 2.2194063663482666, -15.920543670654297, 7.021265506744385, 25.52433204650879, 11.607012748718262, 9.3698...
[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]
[ -1.2908990383148193, 0.0877780020236969, 0.025245999917387962, 0.04971899837255478, 0.35288500785827637, -0.519582986831665, 1.1287809610366821, -0.5412129759788513, 0.08336599916219711, -2.8305439949035645, -1.4031339883804321, -0.08548600226640701, -1.3039799928665161, -1.666545987129211...
[ -284350.15625 ]
[ -18.098012924194336, 13.46272087097168, 51.51740646362305, 39.6286506652832, 13.2908353805542, -3.6068904399871826, -20.223920822143555, -4.493268013000488, -10.407094955444336, 17.32488250732422, 15.676095962524414, 5.138281345367432, -3.2834270000457764, -15.970242500305176, -4.3991293...
[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]
[ 1.9062869548797607, -0.7830989956855774, -0.08968999981880188, -1.793375015258789, -0.9074159860610962, 0.31414398550987244, -2.259510040283203, 0.31436601281166077, -0.2714489996433258, 0.6030740141868591, 1.222936987876892, -0.46932700276374817, 2.481811046600342, -1.6051729917526245, ...
[ -284201.90625 ]
[ -57.647422790527344, -37.65740203857422, -49.132102966308594, 58.20281219482422, -8.217103004455566, -40.20931625366211, 47.59963607788086, 144.7098846435547, 10.895103454589844, 80.70625305175781, -14.78154182434082, 52.597564697265625, 17.454565048217773, -21.43585968017578, 9.52703285...
[H+:8].[H:9][C-:3]1[O:14]/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:12][C:2]([O:13]1)([H:6])[H:7]
[ -0.5929489731788635, -0.19884400069713593, -0.015939999371767044, 1.6457849740982056, -1.0510879755020142, 0.23315800726413727, 1.161594033241272, 1.2351239919662476, 0.29165199398994446, -2.5095040798187256, 0.8167780041694641, 0.9405099749565125, -3.685758113861084, -0.4854370057582855, ...
[ -284225.9375 ]
[ 27.058679580688477, 64.42581176757812, -35.73221969604492, -87.80810546875, 130.3779296875, 14.775148391723633, 23.717329025268555, -84.39491271972656, 32.66253662109375, -41.83878707885742, -24.507198333740234, -66.86882781982422, 75.66650390625, 80.38687896728516, -14.936958312988281, ...
[H+:4].[H:5][C-:1]([H:6])[N:10]1[C:3](=[O:14])[N:11]([O:13][C:2]([O:12]1)([H:7])[H:8])[H:9]
[ -1.587141990661621, -1.343332052230835, 0.463346004486084, 1.5308489799499512, -0.8503929972648621, 0.3236770033836365, -0.7188050150871277, 0.7553830146789551, -0.11976099759340286, -1.194978952407837, -0.8828930258750916, 1.79905104637146, -1.6543649435043335, -2.438513994216919, 0.169...
[ -284186.96875 ]
[ -5.750393867492676, 35.437381744384766, 8.755438804626465, 46.910274505615234, -14.709145545959473, -19.73183250427246, 65.1287612915039, 34.16312026977539, -16.24070930480957, -39.54052734375, -48.02845764160156, -94.42345428466797, 25.486547470092773, 27.495601654052734, 23.37557983398...
[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]
[ 3.0273489952087402, -0.3605549931526184, 0.19372500479221344, 0.7863810062408447, 0.2420949935913086, -0.13806499540805817, -1.8183180093765259, 0.07033199816942215, 0.08801200240850449, 3.105164051055908, -0.442779004573822, 1.3889620304107666, 3.40488600730896, 0.6667659878730774, -0.3...
[ -284311.46875 ]
[ 17.57493019104004, -9.25636100769043, -0.5449013710021973, -63.996124267578125, -57.466129302978516, 24.292198181152344, 54.46464157104492, -65.08253479003906, -41.02250289916992, -16.62836456298828, 23.961528778076172, -61.636539459228516, -22.537857055664062, -63.867027282714844, 41.82...
[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]
[ -3.0416810512542725, -1.0523370504379272, -0.09606199711561203, -0.4819070100784302, 1.1812269687652588, 0.4572269916534424, 2.369309902191162, -0.18366000056266785, 0.12611700594425201, -3.380506992340088, -2.1195878982543945, -0.28994399309158325, -3.8341310024261475, -0.2734259963035583...
[ -284233.75 ]
[ -48.475929260253906, -11.134866714477539, -52.098785400390625, -8.71622085571289, 44.85663604736328, 8.233806610107422, 74.32909393310547, -57.3497200012207, -8.418249130249023, 15.402740478515625, 28.516401290893555, 26.336503982543945, 53.99123764038086, -32.994808197021484, 32.4476509...
[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])[H:9]
[ 0.5419390201568604, -0.2630850076675415, 0.08878900110721588, -2.131864070892334, 0.2553130090236664, -0.17493699491024017, -1.4896090030670166, -0.952692985534668, 0.41631200909614563, 3.617738962173462, -0.01375999953597784, 0.16978800296783447, 0.623619019985199, 1.7255619764328003, 0...
[ -284216.75 ]
[ 150.10699462890625, 22.098081588745117, -86.10733032226562, -7.358962059020996, 62.29121398925781, 97.68728637695312, -3.598095178604126, -23.292621612548828, -2.2705044746398926, 20.324106216430664, -37.12152099609375, -11.888381958007812, 37.40570068359375, 34.000736236572266, -9.62871...
[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]
[ -0.5186769962310791, -0.4734970033168793, 0.35720598697662354, -0.03331499919295311, 0.8975589871406555, 0.7280269861221313, 1.7091410160064697, -1.0011670589447021, -0.1310119926929474, -3.3518600463867188, -0.3645929992198944, -0.39328399300575256, -2.6737139225006104, 0.7035679817199707...
[ -284253.96875 ]
[ 39.23023223876953, 26.878559112548828, -57.38801574707031, 97.09131622314453, 26.001359939575195, -14.306756973266602, -5.628365516662598, 30.406946182250977, -6.016629219055176, -81.10435485839844, -54.0407829284668, -6.769089698791504, 3.6630403995513916, -13.339981079101562, -73.63933...
[H:7][C:3]([H:8])([C:2](=[O:13])[N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5])[O:14][H:9]
[ -1.5767539739608765, -0.40459099411964417, -0.044422000646591187, 0.700177013874054, 0.6449660062789917, -0.06887900084257126, 2.204106092453003, 0.19142599403858185, -0.0651559978723526, -3.172908067703247, 0.8131790161132812, 0.36448898911476135, -1.5748289823532104, 1.6366510391235352, ...
[ -284378.65625 ]
[ -4.1378679275512695, 34.16307067871094, 13.23182201385498, 32.938987731933594, 11.338672637939453, 10.145153999328613, -28.614171981811523, 1.7734155654907227, -29.733646392822266, 23.74017333984375, 1.385375738143921, -5.572630882263184, -6.774842262268066, -2.946903944015503, -1.430712...
[H+:6].[H:4][C-:1]([H:5])[C:2]1([O:12][N:10]([C:3](=[O:13])[N:11]([O:14]1)[H:9])[H:8])[H:7]
[ 1.6859630346298218, -0.3229199945926666, 1.1638469696044922, 1.3281300067901611, 0.15158699452877045, -0.3350679874420166, -1.2466360330581665, -0.08276800066232681, 0.058591000735759735, 1.6367930173873901, 0.5416889786720276, 2.0504379272460938, 2.6476900577545166, -1.053244948387146, ...
[ -284193.59375 ]
[ -29.24773406982422, -87.15479278564453, 20.617525100708008, 75.34329986572266, -49.77211380004883, 100.79460144042969, -41.08957290649414, 3.6125481128692627, 10.582618713378906, 12.706246376037598, -60.604366302490234, -60.593082427978516, -45.80024337768555, 55.50320816040039, 33.16543...
[H+:5].[H+:8].[H:4][C-:1]([H:6])[O:12]/[N:10]=[C:2](\[C:3](=[O:14])[O:13][H:9])/[N-:11][H:7]
[ 2.899641990661621, 0.09123700112104416, 0.3630810081958771, -0.39495399594306946, 0.7304099798202515, -0.1304740011692047, -1.2407350540161133, -0.5170930027961731, 0.006225000135600567, 3.2357940673828125, 0.8427720069885254, -0.3740679919719696, 2.4893059730529785, 0.6077430248260498, ...
[ -284181.5625 ]
[ -31.1675968170166, -60.262908935546875, 11.804937362670898, 12.707865715026855, -60.30089569091797, 13.873361587524414, -47.92136001586914, -68.38236236572266, 22.381147384643555, -3.563711166381836, -2.8194804191589355, 22.686267852783203, 38.74618911743164, -46.87083053588867, -100.574...
[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]
[ 2.41872501373291, 0.28428399562835693, -0.12004700303077698, 0.05004400014877319, 0.6106029748916626, -0.06994099915027618, -1.3430299758911133, -0.00975400023162365, -0.01856200024485588, 2.4743340015411377, 1.0946999788284302, -0.859827995300293, 3.0819690227508545, -0.5426700115203857, ...
[ -284320.78125 ]
[ 4.677527904510498, -13.823205947875977, -28.152881622314453, -22.33648109436035, -25.259014129638672, 3.999295234680176, -0.80865877866745, 22.254596710205078, 5.77208137512207, 3.308598518371582, -5.263394832611084, 9.090276718139648, 0.10847771912813187, 13.73083782196045, 6.9881644248...