smiles
stringlengths
10
447
coords
listlengths
6
189
energy
listlengths
1
1
forces
listlengths
6
189
[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]
[ 2.0248990058898926, -0.19009600579738617, -0.12097000330686569, -0.5912349820137024, -1.1511989831924438, -0.3636600077152252, -2.210783004760742, 0.6656200289726257, -0.06685899943113327, 3.2904629707336426, 1.56693696975708, -0.22876699268817902, 2.0455079078674316, -1.3445580005645752, ...
[ -284273.09375 ]
[ 73.83541870117188, 33.827857971191406, 11.804908752441406, -17.836666107177734, 4.553065299987793, 28.51314926147461, 144.0365753173828, -5.107336044311523, -42.14760208129883, -31.882478713989258, -90.10333251953125, -24.075759887695312, -3.485825300216675, 45.027259826660156, -8.798504...
[H+:4].[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]
[ 0.6677989959716797, 0.4578610062599182, 0.14043299853801727, -1.0599000453948975, -0.8517829775810242, 0.756630003452301, -1.8413100242614746, 0.000944000028539449, -0.40151700377464294, 2.2620270252227783, -1.1982510089874268, -1.2151559591293335, 2.451024055480957, 1.5671709775924683, ...
[ -284214.3125 ]
[ -28.199068069458008, 12.952058792114258, 80.37800598144531, -14.925152778625488, -41.31219482421875, 70.71222686767578, -136.70791625976562, -47.26300048828125, -9.73828411102295, 70.49060821533203, 50.808448791503906, 101.36245727539062, -45.752384185791016, -92.56016540527344, 4.468384...
[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]
[ -0.48190799355506897, 1.6172490119934082, -0.11293099820613861, 1.0080020427703857, 1.38468599319458, 0.29403600096702576, -0.10867799818515778, -0.6550049781799316, 0.04902400076389313, -2.9500350952148438, -0.5204300284385681, 0.5510650277137756, -1.1431690454483032, 2.3942489624023438, ...
[ -284243.34375 ]
[ -31.746240615844727, 38.498600006103516, -65.1694564819336, -87.47418975830078, -31.317943572998047, 90.3994369506836, -5.559831142425537, -96.77323150634766, -1.6022896766662598, 41.94578552246094, 17.56312370300293, 13.569456100463867, 33.60073471069336, -24.93832015991211, -15.8756418...
[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]
[ 2.7032179832458496, -0.5266280174255371, -0.13866600394248962, 0.2938759922981262, -0.07781200110912323, 0.13792799413204193, -1.1370179653167725, -0.6918550133705139, 0.09793700277805328, 2.8654849529266357, -0.3837530016899109, 1.0537660121917725, 2.941941976547241, 0.25206801295280457, ...
[ -284268.40625 ]
[ -70.06060028076172, -88.2133560180664, 103.88822174072266, 14.279911041259766, 67.93730926513672, -19.613842010498047, -125.9205322265625, -70.39344787597656, -28.632768630981445, 8.565877914428711, -5.209737300872803, -75.48889923095703, 1.5652801990509033, 50.111717224121094, -29.71087...
[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]
[ -3.2340829372406006, 0.09560699760913849, 0.24927499890327454, 0.17503799498081207, -0.3420239984989166, -0.19746200740337372, 1.9565190076828003, 0.9185270071029663, -0.0378899984061718, -3.749824047088623, 1.0530730485916138, 0.4501729905605316, -3.4661059379577637, -0.3543680012226105, ...
[ -284229.96875 ]
[ 59.515533447265625, -31.52692413330078, -34.883628845214844, -42.73857879638672, 6.407116889953613, -31.482885360717773, 98.38485717773438, 0.4866858422756195, 2.0428173542022705, 4.493709087371826, -20.916444778442383, 4.387913703918457, -11.578316688537598, 16.192079544067383, 17.86376...
[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]
[ -0.7059900164604187, 0.3844969868659973, -0.04276200011372566, 2.1281540393829346, -0.34676098823547363, 0.2783370018005371, 1.1573489904403687, -1.206078052520752, -0.28918299078941345, -2.146414041519165, -1.1730209589004517, 0.24864499270915985, 0.14727400243282318, 2.274415969848633, ...
[ -284233.21875 ]
[ 85.13556671142578, -11.491291046142578, 27.863473892211914, 6.6454668045043945, 14.145600318908691, 68.43062591552734, -78.88028717041016, -62.74818801879883, -54.309669494628906, -3.1375033855438232, -24.029468536376953, 1.356804609298706, 14.734718322753906, -48.90262222290039, 24.6338...
[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]
[ 1.8804140090942383, -0.6381639838218689, -0.34406399726867676, -1.6097500324249268, -0.9411860108375549, 0.2745159864425659, -2.0131618976593018, 0.3823620080947876, -0.02907099947333336, 0.39526599645614624, 1.439836025238037, -0.5293229818344116, 2.838310956954956, -1.350970983505249, ...
[ -284176.46875 ]
[ 3.464207887649536, 67.91242218017578, 34.30009841918945, 33.3447380065918, 20.644006729125977, 124.96329498291016, -45.608150482177734, 109.04685974121094, -171.73146057128906, 50.121490478515625, -18.814550399780273, 98.78560638427734, -63.75019836425781, 34.228233337402344, 1.999702215...
[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]
[ 1.6390470266342163, -0.6363620162010193, 0.137036994099617, -0.5000929832458496, -0.09306400269269943, -0.06254199892282486, -2.783147096633911, 0.041081998497247696, -0.03210199996829033, 3.8936309814453125, -0.09807299822568893, -0.08750700205564499, 3.62095308303833, 1.439635992050171, ...
[ -284307.84375 ]
[ 31.987430572509766, -26.854522705078125, 48.5097541809082, -22.461519241333008, 83.20389556884766, -7.0583648681640625, -11.715696334838867, 4.806514263153076, 5.750716209411621, -6.187033176422119, 17.422075271606445, 11.049603462219238, 14.986174583435059, 19.630268096923828, -5.372477...
[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]
[ 2.375005006790161, 0.6300240159034729, -0.16095800697803497, -0.8471519947052002, -0.8674499988555908, 0.6975889801979065, -2.2139410972595215, 0.2908500134944916, -0.35327601432800293, 2.392703056335449, -1.4495710134506226, 0.10098999738693237, 2.866734027862549, 1.7024710178375244, -0...
[ -284215.25 ]
[ -12.902888298034668, 15.588812828063965, 30.69481086730957, 48.67854690551758, 62.44074249267578, -19.906654357910156, -83.95071411132812, 34.65034103393555, -72.51986694335938, 48.22531509399414, 97.96807098388672, -45.00817108154297, -19.585599899291992, -51.576385498046875, -12.897839...
[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]
[ 0.009127999655902386, -0.8342549800872803, 0.16581399738788605, -0.5607060194015503, 0.3653860092163086, -0.5059069991111755, -0.35934001207351685, 1.6136209964752197, 0.21817700564861298, -0.3732970058917999, -2.6288509368896484, 0.8963299989700317, -1.7296390533447266, -1.445876955986023...
[ -284297.125 ]
[ 27.057592391967773, 11.493882179260254, -12.759520530700684, -1.6453492641448975, -26.369918823242188, -1.366702675819397, -11.096575736999512, 27.434083938598633, 7.225473403930664, -17.558582305908203, 9.194077491760254, 6.045443534851074, 0.7315899133682251, -20.74247932434082, 4.6697...
[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]
[ -3.146728992462158, -0.12216199934482574, 0.3572849929332733, -0.772212028503418, 0.056014999747276306, -0.2502720057964325, 1.8612949848175049, -0.17234699428081512, 0.014365999959409237, -2.9082369804382324, 0.520861029624939, 1.247383952140808, -3.465667963027954, 0.49376800656318665, ...
[ -284336.40625 ]
[ 89.5279541015625, -72.45052337646484, 57.30818557739258, 28.88985252380371, 50.412471771240234, 21.315841674804688, -3.5028879642486572, -72.40602111816406, 30.684253692626953, -11.252742767333984, -29.36103057861328, -12.540518760681152, -27.290285110473633, 51.096954345703125, -73.0090...
[H:6][C:1](=[N:11][N:10]([H:4])[H:5])[O:12][C:2](=[O:13])[C:3]([H:7])([H:8])[O:14][H:9]
[ 1.2717269659042358, 0.12710000574588776, 0.05841600149869919, -0.9444969892501831, 0.6682590246200562, -0.16109499335289001, -2.4882071018218994, 0.10270100086927414, -0.12349600344896317, 3.6246631145477295, 0.8790439963340759, -0.01651499979197979, 4.02051305770874, -0.7941910028457642, ...
[ -284241 ]
[ -85.97938537597656, 42.020267486572266, -10.160888671875, -59.0057487487793, 15.768717765808105, 50.067562103271484, 63.945770263671875, 21.70201301574707, 57.13901901245117, -4.791604995727539, -82.57032775878906, -10.06529426574707, 25.729915618896484, 7.631575584411621, 2.364537715911...
[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]
[ 0.11072699725627899, -0.31017300486564636, 0.8645340204238892, 1.488250970840454, -0.17289899289608002, -0.02598400041460991, -1.5729479789733887, 0.9090589880943298, -0.08889299631118774, -1.9983470439910889, -2.1670351028442383, 0.38431400060653687, -1.1225249767303467, -2.03464388847351...
[ -284295.90625 ]
[ 55.07044982910156, 25.5050048828125, -27.996112823486328, -62.71101379394531, -20.18143653869629, 59.140323638916016, 51.73637771606445, -25.025358200073242, 5.993006706237793, -17.14080047607422, 19.297456741333008, 13.594695091247559, 66.81571960449219, -67.92339324951172, -72.32987976...
[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]
[ -2.9598889350891113, -0.1725119948387146, -0.06465700268745422, -0.695933997631073, 0.11294999718666077, 0.03334999829530716, 1.6965700387954712, 0.16813300549983978, -0.008423999883234501, -2.8199570178985596, 0.5869119763374329, -0.8998799920082092, -2.8498051166534424, 0.474231988191604...
[ -284309.40625 ]
[ -2.255979537963867, 36.84408187866211, 69.00445556640625, -5.951385498046875, -33.1746711730957, -14.648984909057617, 49.564884185791016, -113.85574340820312, 36.49030303955078, -23.190433502197266, -32.919342041015625, 17.635526657104492, -34.2608642578125, -21.93048858642578, -51.00260...
[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]
[ -2.6880640983581543, -1.4139970541000366, -0.050308000296354294, -0.7558310031890869, 1.3964920043945312, 0.34939900040626526, 2.4822490215301514, -0.02824999950826168, 0.03789599984884262, -2.5696969032287598, -2.4920260906219482, -0.49480700492858887, -3.6542611122131348, -1.002625942230...
[ -284242.0625 ]
[ 31.029064178466797, -22.057464599609375, -57.876190185546875, 64.17616271972656, 40.78562545776367, -20.499711990356445, -20.592113494873047, -51.45042037963867, -1.6797071695327759, 5.171715259552002, 42.95981979370117, 42.349510192871094, 3.025801420211792, 11.051267623901367, 15.40357...
[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]
[ 0.48926201462745667, -0.8160020112991333, 0.28734898567199707, 1.7885700464248657, -0.10228300094604492, 0.0019490000559017062, -2.005610942840576, -0.7118099927902222, -0.2228509932756424, -1.1725900173187256, 0.9789810180664062, 1.2838159799575806, 0.5647140145301819, -1.753875970840454,...
[ -284305.40625 ]
[ -0.2550404667854309, -22.185571670532227, -48.61471939086914, 7.782154560089111, 8.2952880859375, -34.79472351074219, -34.7889404296875, 7.67850923538208, -20.56714630126953, 0.6277641654014587, 15.434983253479004, 11.48336124420166, -1.6445724964141846, 2.1992852687835693, 2.53701543807...
[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]
[ 3.6693930625915527, -0.06823699921369553, 0.22610299289226532, 0.2666630148887634, 0.029853999614715576, -0.11107099801301956, -2.010392904281616, 0.18563799560070038, 0.07375399768352509, 3.588015079498291, -0.9355329871177673, 1.0284379720687866, 4.165427207946777, -0.5134040117263794, ...
[ -284287.71875 ]
[ 0.7031112313270569, -16.895158767700195, -36.02153396606445, 32.74745559692383, -83.34773254394531, -20.6435604095459, -22.843294143676758, -47.76140213012695, -33.79269790649414, 5.082664966583252, 50.69783401489258, -34.63751983642578, -23.233022689819336, 17.818235397338867, 51.185272...
[H+:4].[H+:6].[H+:9].[H:7][C:2]([H:8])([C-:3]=[O:14])[N:11](/[C:1](=[N:10]\[H:5])/[O-:12])[O-:13]
[ -1.1321640014648438, -0.6172850131988525, 0.08240800350904465, 1.0257359743118286, 0.9783310294151306, 0.4364579916000366, 2.2035470008850098, 0.2674359977245331, -0.26251301169395447, -0.7852190136909485, -2.527592897415161, -0.07959699630737305, 0.4775330126285553, -1.5546380281448364, ...
[ -284123.75 ]
[ -41.308677673339844, 99.74142456054688, -22.96607208251953, 38.22111129760742, -10.184248924255371, -10.398696899414062, -11.035310745239258, -157.71156311035156, -61.0175895690918, 28.04851722717285, 50.07231903076172, 86.73450469970703, -7.155661582946777, 0.908840537071228, 55.2041320...
[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]
[ -0.7860559821128845, 0.48330000042915344, 0.9624469876289368, -0.17380699515342712, 1.5750470161437988, 0.2700439989566803, 0.8386470079421997, -1.2374000549316406, -0.3478280007839203, -2.673701047897339, -0.4990769922733307, -1.1433910131454468, -0.24125400185585022, 0.3031589984893799, ...
[ -284180.3125 ]
[ 0.19791945815086365, -100.35797882080078, 58.280921936035156, -20.341829299926758, 70.96717071533203, -43.91446304321289, 50.35120391845703, 40.37862777709961, 129.14059448242188, 125.78005981445312, 14.01817512512207, 19.03386116027832, -51.42201232910156, 6.673833847045898, -66.1401901...
[H+:7].[H:6][C-:2]([O:12][N:10]=[C:1]([H:4])[H:5])[O:13][N:11]([H:8])[C:3](=[O:14])[H:9]
[ -2.767335891723633, -1.3115240335464478, 0.06300199776887894, -0.5672879815101624, 1.4155360460281372, 0.46969500184059143, 2.265172004699707, -0.19341899454593658, 0.22522200644016266, -2.780880928039551, -2.3589260578155518, 0.09351299703121185, -3.7590889930725098, -0.6426420211791992, ...
[ -284183.46875 ]
[ 75.47846221923828, 81.17573547363281, -23.781064987182617, -23.193601608276367, -8.99453067779541, 33.557037353515625, 47.14806365966797, -49.28775405883789, -36.841487884521484, -6.451503276824951, -29.3414249420166, -8.689066886901855, 65.63526916503906, -34.74361038208008, -4.80340385...
[H+:4].[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]
[ 2.0601749420166016, -0.9031839966773987, -0.16731800138950348, 0.7483010292053223, 0.08004800230264664, -0.2418700009584427, -2.356908082962036, 0.34182798862457275, 0.49411600828170776, 2.5297679901123047, 0.7869250178337097, 0.04546400159597397, 2.480201005935669, -1.0799410343170166, ...
[ -284193.875 ]
[ -5.155795574188232, 69.51396942138672, -26.32183074951172, 4.662897109985352, -41.036224365234375, -36.87214279174805, -59.58720397949219, -119.85917663574219, -61.26107406616211, 42.23163986206055, -35.02251052856445, 74.7857437133789, -21.999605178833008, -5.130413055419922, 26.1563491...
[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]
[ 1.1580660343170166, 0.4971359968185425, -0.04621399939060211, -0.8241530060768127, -0.5700029730796814, 0.6586380004882812, -2.225461006164551, -0.33400198817253113, 0.12062899768352509, 1.0474770069122314, 2.504491090774536, 0.447627991437912, -0.3755069971084595, 1.7601070404052734, -0...
[ -284264.03125 ]
[ 30.40596580505371, -6.756821155548096, -57.03680419921875, 30.145092010498047, -73.73294067382812, 97.47698974609375, 13.014274597167969, 98.10073852539062, -7.114608287811279, -24.838422775268555, -75.39640808105469, -1.474918246269226, 9.17255687713623, -16.6569881439209, 15.6793346405...
[H+:4].[H:9][C-:3]([O-:14])[O:13][C:1](=[N+:11]=[N:10][H:5])[C:2]([H:6])([H:7])[O:12][H:8]
[ -0.3853299915790558, -0.4049000144004822, 0.2785570025444031, -0.06556099653244019, 1.0537739992141724, 0.7991979718208313, 1.9015460014343262, -0.8373540043830872, -0.12191999703645706, -3.413311004638672, -1.0712230205535889, -1.113306999206543, -3.212989091873169, 0.31201499700546265, ...
[ -284251.65625 ]
[ 0.7994272112846375, 48.118228912353516, 29.633472442626953, -22.154863357543945, 7.835136890411377, 5.975164890289307, -2.6870858669281006, -66.9763412475586, 63.40702438354492, 81.91494750976562, 60.205989837646484, 79.8371810913086, 61.57101821899414, -40.918968200683594, -38.576667785...
[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]
[ -0.1982319951057434, -0.5757279992103577, 0.25920000672340393, -1.539834976196289, -0.09024199843406677, -0.07661700248718262, 2.079572916030884, -0.022512000054121017, -0.03719700127840042, -0.11717800050973892, 2.0624959468841553, -0.096950002014637, 0.1411229968070984, -1.48483598232269...
[ -284290.78125 ]
[ 24.030345916748047, -16.04367446899414, 0.08006070554256439, 7.770169258117676, -105.86457061767578, 22.234800338745117, 55.08761978149414, 77.27039337158203, -20.44565200805664, -17.0179386138916, -3.458298921585083, -21.06991958618164, -22.743940353393555, 6.628157138824463, 10.1947956...
[H+:9].[H:7][C@:2]1([O:14][N:11]=[C:3]([N:10]([O:12]1)[H:8])[O-:13])[C:1]([H:4])([H:5])[H:6]
[ -2.093724012374878, -0.279011994600296, -0.8175250291824341, -1.3389509916305542, 0.2783850133419037, 0.46549999713897705, 1.2825360298156738, -0.17334100604057312, -0.27274999022483826, -2.482988119125366, 0.4749630093574524, -1.3101099729537964, -2.857182025909424, -1.0793969631195068, ...
[ -284214.71875 ]
[ 80.97523498535156, -109.62773132324219, 76.138671875, 19.76418685913086, -29.09961700439453, -33.49038314819336, 34.87596130371094, 35.45418167114258, 51.87215805053711, -40.00465393066406, 77.8155517578125, -72.30269622802734, 12.527117729187012, 30.38717269897461, 9.510912895202637, ...
[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]
[ -1.2441699504852295, 0.306302011013031, 0.9069120287895203, -0.7666440010070801, 1.5151280164718628, 0.07693400233983994, 1.6596180200576782, -0.7173759937286377, -0.11962299793958664, -1.7995820045471191, -1.7759079933166504, -1.2736350297927856, -0.948809027671814, 0.17553099989891052, ...
[ -284251.875 ]
[ 16.512571334838867, -46.7730598449707, -54.56261444091797, 32.91035079956055, -44.983009338378906, 0.3189229965209961, -13.804033279418945, -60.98689651489258, 37.53984832763672, 10.302932739257812, 23.693218231201172, 12.137879371643066, -12.873851776123047, 15.477628707885742, 11.61680...
[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]
[ 0.016088999807834625, -0.11850699782371521, 0.16808299720287323, 0.7121239900588989, 1.2123630046844482, 0.41460201144218445, -1.4377009868621826, -0.22338099777698517, -0.01026500016450882, 2.4114809036254883, -2.0847649574279785, -0.002148000057786703, 2.243119955062866, -0.8609300255775...
[ -284327.375 ]
[ 45.723304748535156, -13.61724853515625, -1.213902473449707, -6.097530841827393, 11.422890663146973, 19.65966796875, 8.13953685760498, 28.79094696044922, 5.259076118469238, 1.2466939687728882, 0.3976164758205414, 2.3079991340637207, -1.378349781036377, 1.2018071413040161, -8.7428083419799...
[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]
[ 1.7527379989624023, 0.8319990038871765, -0.266633003950119, 0.4076490104198456, 0.5524010062217712, 0.38008999824523926, -1.832882046699524, -0.6719560027122498, 0.12635399401187897, 2.1977269649505615, -0.9917089939117432, -0.7326110005378723, 2.301032066345215, 1.8659310340881348, -0.0...
[ -284173 ]
[ 47.10331344604492, -9.391287803649902, 69.61725616455078, -81.82235717773438, -41.79527282714844, -10.44305419921875, -23.64040756225586, -39.84888458251953, -63.31223678588867, 34.62918472290039, 28.2774600982666, 132.3766326904297, -27.42538070678711, -60.77690124511719, -8.92798519134...
[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]
[ 0.9950870275497437, 1.388005018234253, 0.0804940015077591, -0.6260219812393188, 1.6292940378189087, 0.09229499846696854, -0.10315500199794769, -0.7437390089035034, 0.1604440063238144, 2.668307065963745, -1.0966949462890625, 0.09233099967241287, 1.706894040107727, 1.4616529941558838, -0.7...
[ -284236.78125 ]
[ 12.036773681640625, 34.73020553588867, 35.49918746948242, 76.28736114501953, -45.413482666015625, -55.883934020996094, -11.825629234313965, -22.356708526611328, -38.35041427612305, -13.32075309753418, 8.833287239074707, -5.136655330657959, -18.1197566986084, 18.347673416137695, -27.17470...
[H:8][C:3](=[O:13])[O:12]/[C:2](=[N:11]\[O:14][H:9])/[N:10]([H:7])[C:1]([H:4])([H:5])[H:6]
[ 2.212606906890869, -1.3352710008621216, 0.014438999816775322, 0.291595995426178, 0.09352199733257294, -0.0913420021533966, -2.1433091163635254, -0.24203799664974213, -0.25592100620269775, 2.701504945755005, -0.7553930282592773, -0.7701990008354187, 2.817234992980957, -2.342118978500366, ...
[ -284261.40625 ]
[ 135.74607849121094, 29.315061569213867, 20.751232147216797, 26.394535064697266, 2.506906270980835, 4.926150798797607, 29.581668853759766, -23.797752380371094, 117.67223358154297, 5.5527729988098145, 2.0450336933135986, -4.679870128631592, -48.110870361328125, 35.64775466918945, 12.302022...
[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]
[ 1.4592490196228027, -0.3342350125312805, -0.09483899921178818, -0.6978859901428223, 0.6583409905433655, -0.010427000001072884, -2.1386499404907227, 0.17273299396038055, 0.35562199354171753, 1.833367943763733, 0.22927899658679962, 2.064368963241577, 3.182060956954956, -0.09795200079679489, ...
[ -284322.40625 ]
[ -0.6788422465324402, 12.423157691955566, 30.8880615234375, -9.550911903381348, 34.8985481262207, -15.322699546813965, -16.588680267333984, 34.616519927978516, -31.110553741455078, 12.694188117980957, -22.78348731994629, -96.20063018798828, 9.352163314819336, -1.627265453338623, -11.56758...
[H:8][C:3](=[N:11][O:14][H:9])[N:10]([C:2](=[O:13])[H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ -2.5052011013031006, -0.5669059753417969, -0.24411000311374664, -0.2115900069475174, 1.4979469776153564, 0.12264099717140198, 0.4386039972305298, -0.8857889771461487, -0.5050730109214783, -2.5685060024261475, 0.3237769901752472, -1.0228359699249268, -3.49932599067688, -0.7045170068740845, ...
[ -284224.6875 ]
[ -23.74749755859375, -24.362995147705078, 22.137954711914062, 49.96164321899414, -24.202795028686523, -39.91141128540039, -177.167724609375, -75.90486145019531, -68.47673034667969, 4.979983329772949, -43.52312088012695, 42.53423309326172, 49.156673431396484, 10.915851593017578, -37.350273...
[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]
[ 1.4192429780960083, 0.3796359896659851, -0.034853000193834305, -0.3925029933452606, -0.9769690036773682, 0.8773829936981201, -1.9506280422210693, 0.0034719998948276043, -0.7044259905815125, 3.3309590816497803, 0.8453140258789062, -0.6340190172195435, 2.8836259841918945, -0.8051760196685791...
[ -284261.0625 ]
[ -1.6721807718276978, -9.49333667755127, 74.33322143554688, 22.124717712402344, 24.809005737304688, 20.18733024597168, -71.04229736328125, 153.25662231445312, 152.36773681640625, -17.848215103149414, -34.67226028442383, -13.961642265319824, -27.360414505004883, 58.900821685791016, 54.6089...
[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]
[ -1.5886650085449219, 0.023773999884724617, 0.17998600006103516, 0.6245419979095459, 0.04915200173854828, -0.161748006939888, 1.9334510564804077, -0.6723129749298096, 0.2679249942302704, -3.30405592918396, -0.8146179914474487, 0.4823629856109619, -2.463524103164673, -1.551669955253601, -0...
[ -284327.46875 ]
[ -23.389711380004883, -55.32942199707031, -48.34736251831055, 64.94139862060547, -108.43512725830078, -4.497203826904297, -31.039745330810547, -22.237634658813477, 64.36640930175781, 4.262606620788574, -1.2682853937149048, -29.74683380126953, -6.09731388092041, 42.149879455566406, 32.5062...
[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]
[ 2.7267909049987793, -0.1812720000743866, 0.3302200138568878, -0.5424169898033142, -0.291238009929657, 0.05816899985074997, -2.7023661136627197, 0.409078985452652, -0.06914400309324265, 2.015408992767334, 1.6543920040130615, -0.17212000489234924, 3.5487449169158936, -0.8670179843902588, 0...
[ -284283.53125 ]
[ -3.3262197971343994, -11.248092651367188, -4.721683025360107, 31.820234298706055, 0.835702657699585, 66.24887084960938, -14.80466365814209, -51.079524993896484, 35.07103729248047, 44.965736389160156, -54.56917190551758, 58.8612060546875, -24.88346290588379, 21.83347511291504, -6.81203174...
[H:7]/[C:2](=[N:10]\[O:13][C:3](=[O:14])[N:11]([H:8])[H:9])/[O:12][C:1]([H:4])([H:5])[H:6]
[ -2.8969171047210693, 0.9452229738235474, 0.170414000749588, -1.3180769681930542, -1.0224390029907227, -0.18459199368953705, 1.973855972290039, -0.0022869999520480633, 0.09232699871063232, -4.127148151397705, 0.6520980000495911, 0.42450299859046936, -2.692991018295288, 1.9606939554214478, ...
[ -284260.6875 ]
[ -93.39636993408203, 11.660876274108887, 1.6165800094604492, 7.99919319152832, 26.809192657470703, -27.81870460510254, -26.065420150756836, 77.34149169921875, -49.86439895629883, 73.28855895996094, 35.452457427978516, -39.6081657409668, -6.631875991821289, -83.60307312011719, 14.749588012...
[H+:4].[H+:5].[H+:6].[H+:7].[H:8][N-:10][C+:3]([N-:11][H:9])[O:14][C+:2]([O-:13])[O:12][C-3:1]
[ -2.8276190757751465, 0.05157500132918358, 0.09949100017547607, -0.7048599720001221, 0.043338000774383545, 0.035489000380039215, 1.6574560403823853, 0.16051700711250305, -0.12887200713157654, -3.4528110027313232, -1.3655589818954468, 0.052574001252651215, -2.2889299392700195, 0.572305977344...
[ -284104.375 ]
[ -98.52120208740234, -22.495859146118164, 39.039085388183594, 81.1808853149414, -86.52921295166016, -2.077754020690918, 0.4225590229034424, -43.02543258666992, -20.185449600219727, 23.009014129638672, 105.75003814697266, 10.207998275756836, -42.8062744140625, -39.71794128417969, -100.4843...
[H+:4].[H+:8].[H:9][C-:3]([O-:14])[O:13]/[C:2](=[C:1](\[N+:11](=[N:10]\[H:5])\[H:6])/[O-:12])/[H:7]
[ -1.1346009969711304, 0.6707850098609924, -0.06820499897003174, 0.21121999621391296, -0.21759699285030365, 0.10777100175619125, 2.4764890670776367, 0.2853510081768036, -0.07843399792909622, -0.646369993686676, -1.6453059911727905, 0.7698529958724976, -1.6644049882888794, -2.027350902557373,...
[ -284218.875 ]
[ -49.907745361328125, -30.874814987182617, 36.7788200378418, 15.832005500793457, -6.022274971008301, 38.63197326660156, -48.92599105834961, -102.88294982910156, 23.913497924804688, -131.42649841308594, -5.246281147003174, -48.19474792480469, 10.179383277893066, -18.753337860107422, 17.914...
[H:7][C:2](=[N:10][O:13][C:3](=[O:14])[N:11]([H:8])[H:9])[O:12][C:1]([H:4])([H:5])[H:6]
[ -2.57956600189209, 1.040017008781433, -0.18112100660800934, -1.341128945350647, -1.0183089971542358, 0.18018700182437897, 1.9556360244750977, 0.013663999736309052, 0.05849200114607811, -3.7220230102539062, 1.2775429487228394, -0.343300998210907, -1.8728220462799072, 1.427549958229065, -0...
[ -284262.5625 ]
[ -35.07050323486328, -4.049926280975342, 47.705875396728516, -75.0714111328125, -18.597362518310547, 1.991454839706421, -44.22066879272461, 11.031254768371582, -37.87596893310547, 59.738037109375, -6.774012088775635, 3.2075250148773193, -10.482752799987793, -7.0047173500061035, -8.4896898...
[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]
[ 0.323388010263443, 1.799556016921997, -0.17594900727272034, 0.907820999622345, 0.4407530128955841, -0.07112500071525574, -2.3703360557556152, -0.33892399072647095, -0.2614549994468689, 0.23868300020694733, 2.3088319301605225, 1.0005170106887817, 1.173050045967102, 2.392045021057129, -0.5...
[ -284230.25 ]
[ -12.023002624511719, 63.1108512878418, 19.610252380371094, 13.982550621032715, 7.7152838706970215, -21.24336814880371, 66.93595123291016, 11.727277755737305, 116.55137634277344, -8.786845207214355, -37.77632522583008, -78.5942153930664, -22.070547103881836, 3.0052783489227295, -3.9306895...
[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]
[ 1.1643630266189575, 0.24123500287532806, 0.05282700061798096, -0.0491579994559288, -0.47290700674057007, 0.5567880272865295, -1.334879994392395, 0.1985349953174591, -0.033031001687049866, 3.0979769229888916, -0.13508999347686768, -0.43814098834991455, 1.9832580089569092, -1.552507996559143...
[ -284366.5 ]
[ 3.026998996734619, 42.85921096801758, 22.929689407348633, 2.6970787048339844, 17.891817092895508, -25.568706512451172, 34.358734130859375, 3.5345187187194824, 26.39893341064453, 0.5168899297714233, -2.4736368656158447, -3.565843343734741, 14.31675910949707, 46.45286560058594, -0.64285373...
[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]
[ 1.8413749933242798, -0.17976899445056915, 1.0385210514068604, 1.377256989479065, -0.07801999896764755, -0.3345009982585907, -1.3116979598999023, 0.05263499915599823, -0.024197999387979507, 2.52190899848938, 0.6417639851570129, 1.0664730072021484, 2.495987892150879, -1.0637010335922241, 1...
[ -284253.21875 ]
[ -1.5394115447998047, -4.393798828125, 47.54084396362305, -50.09859848022461, 30.180522918701172, 38.17378616333008, -42.9923210144043, -5.608659744262695, 88.13468933105469, 12.116363525390625, 17.85891342163086, 16.661191940307617, -15.626635551452637, -0.5931986570358276, 12.6700983047...
[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]
[ 0.9186819791793823, 0.2900039851665497, -0.1370130032300949, -1.293362021446228, 0.5706310272216797, 0.2811799943447113, -2.7228829860687256, 0.2576870024204254, 0.03315100073814392, 3.6128880977630615, -0.9860810041427612, -0.2459840029478073, 1.6857199668884277, -1.636564016342163, 0.2...
[ -284235.1875 ]
[ -15.111085891723633, -26.662439346313477, -0.3276779353618622, -34.32509231567383, 77.51595306396484, -14.360084533691406, -49.60640335083008, -112.0736312866211, -52.224754333496094, -26.969707489013672, 34.451839447021484, 27.91104507446289, -59.438499450683594, 17.3951416015625, -26.2...
[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]
[ 1.618656039237976, -0.7946760058403015, 0.13858099281787872, -0.9115080237388611, -0.8098639845848083, 0.09982699900865555, -2.065643072128296, -0.01958400011062622, -0.07905600219964981, 3.852273941040039, 1.0373400449752808, -0.23946000635623932, 1.4346400499343872, -1.7530920505523682, ...
[ -284284.125 ]
[ -43.2041130065918, -11.337090492248535, -17.799943923950195, 96.35578155517578, -93.63838958740234, 12.045788764953613, -14.753389358520508, 70.10381317138672, -7.863465309143066, -66.14163970947266, 6.653772354125977, -2.5636348724365234, -7.870916843414307, -55.74641036987305, 10.89614...
[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]
[ -1.625082015991211, -0.22088199853897095, -0.17044100165367126, -0.4617129862308502, 0.7701579928398132, 0.12366099655628204, 1.511489987373352, -0.8859080076217651, 0.06128799915313721, -3.68635892868042, -0.21764199435710907, -0.3543800115585327, -2.8837380409240723, 1.465986967086792, ...
[ -284255.71875 ]
[ -28.02227020263672, 33.74859619140625, 43.04865264892578, -88.87230682373047, 0.45131754875183105, 53.70309066772461, -8.074087142944336, 30.20442771911621, 42.509212493896484, 57.5499267578125, 57.4758415222168, 62.04735565185547, -8.423707008361816, -85.20858764648438, 58.8402976989746...
[H+:7].[H:8]/[C:3](=[N:11]/[O:14][H:9])/[C:2](=[N:10]/[O:12][C:1]([H:4])([H:5])[H:6])/[O-:13]
[ 2.652806043624878, -0.52292400598526, 0.35826799273490906, 0.07747399806976318, 0.6883230209350586, 0.026422999799251556, -1.4938219785690308, 0.9887290000915527, -0.17795699834823608, 3.5978329181671143, -0.5571159720420837, -0.28251299262046814, 2.800261974334717, 0.4887329936027527, 0...
[ -284162.15625 ]
[ 134.77406311035156, -13.120909690856934, -0.7709912061691284, -2.108328104019165, 203.47921752929688, 30.98218536376953, 53.057289123535156, 10.223029136657715, 56.69740295410156, 0.31450819969177246, -31.822240829467773, 34.84837341308594, -21.528980255126953, 62.39777755737305, 27.9131...
[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]
[ 0.06419800221920013, 0.16053999960422516, 0.34603700041770935, 1.0393270254135132, -1.2459110021591187, 0.24418699741363525, -2.0170669555664062, -0.6692919731140137, 0.02281400002539158, 0.6474069952964783, 3.2828609943389893, 0.35315200686454773, -1.0990010499954224, 2.2238919734954834, ...
[ -284216.09375 ]
[ 186.46759033203125, 24.58768081665039, -40.128150939941406, -36.70668029785156, 5.976799964904785, 56.017234802246094, 113.61883544921875, 9.054210662841797, -43.325130462646484, -76.15926361083984, -70.58802032470703, -65.2333755493164, 92.55469512939453, 40.592811584472656, 17.10246276...
[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]
[ -1.2517260313034058, -0.11369699984788895, -0.007319999858736992, 1.3030710220336914, 0.7082769870758057, -0.5494080185890198, 0.9181920289993286, -1.2620439529418945, 0.4195440113544464, -3.0416719913482666, 0.4752959907054901, -0.2695609927177429, -1.2500059604644775, 1.8849220275878906,...
[ -284269.4375 ]
[ -53.226993560791016, -32.66027069091797, -0.479617178440094, 20.434858322143555, 67.17167663574219, -63.235450744628906, -25.448087692260742, -95.7364273071289, 6.399652004241943, -5.226048469543457, 1.4075435400009155, 7.854981899261475, 44.42739486694336, -39.73329162597656, 48.3534317...
[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]
[ -0.6116819977760315, -0.4137110114097595, -0.11160600185394287, 1.6421719789505005, -0.8715839982032776, 0.28023600578308105, 1.1254119873046875, 1.2745569944381714, 0.1557539999485016, -2.1109519004821777, 1.2244590520858765, 0.07171700149774551, -3.1927669048309326, 0.26843398809432983, ...
[ -284304.71875 ]
[ 12.789148330688477, 44.53590393066406, 15.615187644958496, 23.04786491394043, -0.7517346739768982, 18.967777252197266, 0.5096848607063293, 13.249296188354492, -14.179121017456055, -18.244613647460938, -6.630301475524902, 1.0892928838729858, -18.32771110534668, -3.535641670227051, 16.9190...
[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]
[ -3.028597116470337, -0.1260329931974411, 0.08710499852895737, -0.7006970047950745, 0.027349000796675682, -0.04401800036430359, 1.7435660362243652, -0.19739100337028503, -0.05092800036072731, -3.3204779624938965, 0.7341780066490173, -0.5751670002937317, -3.831718921661377, -1.07277595996856...
[ -284314.625 ]
[ -41.896942138671875, -56.06798553466797, -42.895748138427734, 88.16152954101562, 111.02539825439453, 34.90228271484375, -38.63792419433594, 36.153076171875, 12.725526809692383, 10.052288055419922, -31.79239273071289, 0.851573646068573, 56.018333435058594, 60.54112243652344, -19.073816299...
[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]
[ 1.8846349716186523, -0.580951988697052, -0.2751289904117584, -1.5353620052337646, -0.901265025138855, 0.3009760081768036, -2.099360942840576, 0.37857601046562195, -0.17610299587249756, 0.22159099578857422, 0.9642840027809143, 0.20920200645923615, 2.6962690353393555, -1.3359160423278809, ...
[ -284231.28125 ]
[ 19.024795532226562, -1.3449748754501343, -20.996261596679688, 1.6420929431915283, -18.330150604248047, 14.620782852172852, -3.7657904624938965, 11.691546440124512, -22.792924880981445, 57.91138458251953, 25.207008361816406, 0.4826469421386719, -14.61059856414795, 27.102670669555664, 1.69...
[H+:4].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:2](=[O:13])[C:1]([H:5])([H:6])[O-:12])[O:14][H:7]
[ -1.7627910375595093, -0.29069799184799194, -0.3801960051059723, -0.3116590082645416, -0.8724629878997803, -0.1131649985909462, 1.2746410369873047, 1.2350729703903198, -0.15408200025558472, -1.3773829936981201, 0.5398010015487671, 1.757464051246643, -2.0497469902038574, 0.05685500055551529,...
[ -284201.34375 ]
[ -5.408653259277344, -54.78151321411133, 45.479557037353516, -7.785607814788818, -42.5206298828125, -39.75434875488281, -152.999755859375, 78.78598022460938, -5.378445625305176, -58.899879455566406, 16.140155792236328, -128.38360595703125, 21.690889358520508, -14.658125877380371, 62.31943...
[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]
[ 2.979820966720581, -0.2524160146713257, -0.08473300188779831, 0.7306870222091675, 0.09584800153970718, 0.11974799633026123, -1.675184965133667, 0.04573399946093559, -0.04083099961280823, 3.4599881172180176, 0.10060200095176697, 0.9787459969520569, 2.972712993621826, 0.594789981842041, -0...
[ -284341.03125 ]
[ 48.48904037475586, -6.946608543395996, 35.229270935058594, -71.14823913574219, 128.650634765625, -28.41318130493164, -31.81724739074707, 21.322439193725586, 14.240055084228516, -40.19005584716797, -17.993398666381836, -57.07271957397461, 10.978660583496094, -10.837078094482422, 6.7773561...
[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]
[ -2.747265100479126, -0.4283689856529236, 0.1408340036869049, -0.44645199179649353, 0.30546799302101135, -0.07255800068378448, 1.2045090198516846, -1.3637290000915527, -0.24350300431251526, -2.7646729946136475, -1.2618670463562012, 0.8788970112800598, -3.6870639324188232, 0.0467090010643005...
[ -284285.28125 ]
[ 20.282875061035156, -65.15373992919922, -66.67491149902344, 43.04779815673828, -34.911834716796875, -42.11777114868164, -40.45623779296875, 37.91611099243164, 60.650611877441406, 5.492210865020752, 28.756940841674805, 2.0040910243988037, -8.813076972961426, 18.48175811767578, 18.30160713...
[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]
[ -2.017426013946533, -1.569767951965332, 0.09543800354003906, -1.0320769548416138, -0.4866810142993927, -0.08900599926710129, 2.279810905456543, 0.296779990196228, -0.06601899862289429, -2.3193609714508057, -1.5272330045700073, 1.1276359558105469, -1.5419130325317383, -2.5646231174468994, ...
[ -284279.3125 ]
[ -10.681337356567383, -36.82865905761719, -14.1669282913208, -10.03784465789795, 4.907593727111816, 1.2176555395126343, -16.511554718017578, -20.63755226135254, -6.133686542510986, -7.9717793464660645, -2.5414018630981445, 11.95261001586914, -9.816612243652344, 18.924226760864258, 3.08846...
[H+:4].[H+:6].[H+:7].[H:8]/[C:2](=[C:3](\[H:9])/[O-:14])/[N:11](/[C:1](=[N:10]\[H:5])/[O-:12])[O-:13]
[ 1.109616994857788, 0.5197209715843201, 0.12925399839878082, -1.0855180025100708, -1.1629550457000732, 0.3154819905757904, -2.378462076187134, -0.2176090031862259, -0.23473599553108215, 1.041254997253418, 2.698007106781006, -0.45023900270462036, -0.4799270033836365, 1.9871740341186523, 0....
[ -284123.5 ]
[ 31.849380493164062, -11.328554153442383, -47.48309326171875, -47.85892105102539, 76.40872955322266, 69.55182647705078, 61.24090576171875, 119.61414337158203, -9.975796699523926, -29.572872161865234, -85.76555633544922, 90.81903839111328, 57.88196563720703, -34.181297302246094, 14.4609632...
[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]
[ 2.804069995880127, -0.24084100127220154, 0.23439699411392212, -0.49968400597572327, -0.2673479914665222, 0.0629820004105568, -2.809669017791748, 0.3481239974498749, -0.12342999875545502, 2.095278024673462, 1.5170660018920898, 0.6033949851989746, 3.6047821044921875, -1.1160520315170288, 0...
[ -284281.03125 ]
[ 19.068557739257812, 11.470717430114746, -13.65857982635498, -69.59856414794922, 16.185626983642578, 30.029071807861328, 26.03721046447754, 46.506324768066406, -2.408750057220459, 56.65293502807617, -20.53891372680664, -31.153356552124023, -31.225051879882812, 49.97481918334961, -7.134273...
[H+:6].[H+:8].[H:4][C:1](=[N:10][C-:2]([N:11]([H:7])[O-:12])[O:13][C:3](=[O:14])[H:9])[H:5]
[ 2.8295419216156006, 0.040045998990535736, 0.24017199873924255, 0.48127099871635437, -0.21254299581050873, -0.13765400648117065, -1.6528589725494385, -0.904915988445282, -0.08025100082159042, 3.5697009563446045, 0.30135199427604675, -0.8019109964370728, 3.508570909500122, -0.691703021526336...
[ -284210.15625 ]
[ 27.45758628845215, 8.950551986694336, 57.995914459228516, -54.36393356323242, -16.162761688232422, -28.1315860748291, -93.29821014404297, -20.63041877746582, -9.950368881225586, -64.3689956665039, -17.349422454833984, 71.83261108398438, -37.025081634521484, 49.977516174316406, -49.192348...
[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]
[ 0.7737600207328796, 0.4955340027809143, 0.023749999701976776, -0.7475230097770691, 0.976777970790863, 0.11893100291490555, -1.7131539583206177, -0.06695500016212463, 0.1114329993724823, 1.5983649492263794, 2.397252082824707, 0.056056998670101166, 2.7546510696411133, 0.9761859774589539, 0...
[ -284281.53125 ]
[ -27.620460510253906, -17.69147300720215, -8.674336433410645, 76.22010040283203, 53.85797882080078, -51.98820114135742, -62.64505386352539, -62.28716278076172, -42.90922927856445, 6.023131370544434, -12.281408309936523, 8.425492286682129, -61.95942687988281, 41.121883392333984, -34.598869...
[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]
[ 1.1178879737854004, -0.36601200699806213, 0.2676379978656769, -0.2336219996213913, -0.08314800262451172, 0.9072920083999634, -1.4775199890136719, -0.015456000342965126, 0.024630999192595482, 2.488898992538452, -1.9459830522537231, -0.13006800413131714, 0.9310190081596375, -2.38767695426940...
[ -284318.375 ]
[ 1.648572325706482, 29.77760887145996, -58.819095611572266, 42.730220794677734, 78.27594757080078, -3.564552068710327, -33.7232666015625, 13.125418663024902, 67.11141204833984, -49.07229995727539, 21.434242248535156, 10.451805114746094, 10.350059509277344, 13.406362533569336, -4.989564895...
[H+:8].[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]
[ -0.42472898960113525, -0.4897010028362274, 0.30345699191093445, -0.28410300612449646, 0.9154009819030762, 0.8895120024681091, 2.037569999694824, -0.6384249925613403, -0.062456998974084854, -3.4326651096343994, -0.7643070220947266, -0.33557501435279846, -2.5453529357910156, 0.78273600339889...
[ -284255.78125 ]
[ 20.194095611572266, -27.698884963989258, -18.639265060424805, 60.108394622802734, -34.636722564697266, -103.66756439208984, 2.4801886081695557, 34.94865798950195, 5.712780475616455, 21.39930534362793, 29.04303550720215, -1.1609057188034058, -2.4237730503082275, -4.036635398864746, 6.1712...
[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]
[ 0.9499790072441101, 0.6037629842758179, -0.004683999810367823, -0.7822160124778748, -0.9873390197753906, 0.56905597448349, -2.0563459396362305, -0.3186750113964081, 0.15440000593662262, 0.6823949813842773, 2.5119049549102783, 0.49607399106025696, -0.73540198802948, 1.7808150053024292, -0...
[ -284323.59375 ]
[ 51.41872787475586, 17.70813751220703, 9.92731761932373, -19.4759578704834, -8.285759925842285, 10.87918472290039, 4.981756210327148, -5.8123884201049805, 8.480720520019531, 1.5969511270523071, 6.7690839767456055, -3.374882221221924, 7.219784736633301, -1.7419580221176147, 3.5537989139556...
[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]
[ 0.4518119990825653, -0.23990300297737122, -0.08219800144433975, -1.9722659587860107, 0.10669700056314468, -0.15041500329971313, -2.271358013153076, -1.1899100542068481, -0.14319199323654175, 2.251328945159912, -1.1045759916305542, 0.313740998506546, 1.6121740341186523, 1.2999399900436401, ...
[ -284256.03125 ]
[ -23.979019165039062, -44.053802490234375, 55.78982162475586, -28.99551010131836, -21.895946502685547, -10.255578994750977, -75.94843292236328, -0.815643310546875, 18.76671600341797, 9.731125831604004, -16.0595760345459, 10.442915916442871, 2.6088643074035645, 2.8404693603515625, -16.0339...
[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]
[ -1.1256250143051147, -0.4655799865722656, 0.0037169998977333307, -0.02522299997508526, 0.42233699560165405, 0.5583199858665466, 1.3074510097503662, 0.015935000032186508, 0.022425999864935875, -2.1080338954925537, 1.130308985710144, -0.39058300852775574, -3.02667498588562, -0.25942501425743...
[ -284326.09375 ]
[ -23.726531982421875, -40.62836837768555, 12.729190826416016, -44.12479782104492, 46.558170318603516, -25.988916397094727, 68.8473892211914, 33.42973327636719, -5.855096817016602, -31.784399032592773, -54.64896774291992, 49.60190200805664, -5.714695930480957, -14.499102592468262, 4.119400...
[H+:7].[H:8]/[C:3](=[N:11]/[H:9])/[N:10]([C:1]([H:5])([H:6])[C:2](=[O:13])[O-:14])[O:12][H:4]
[ -0.20504599809646606, -0.473363995552063, 0.4344649910926819, -1.482450008392334, -0.19255399703979492, -0.10360000282526016, 2.186650037765503, 0.036701999604701996, -0.053412001579999924, -0.08840300142765045, 1.7806309461593628, -0.23431499302387238, 0.16075800359249115, -1.493340969085...
[ -284219.375 ]
[ 111.77758026123047, -26.093839645385742, -47.31169128417969, 29.868154525756836, 190.81692504882812, -124.03414916992188, 19.247154235839844, -140.95809936523438, -29.551225662231445, -2.6701951026916504, 40.307411193847656, 17.107099533081055, -21.89889144897461, 17.694887161254883, -0....
[H+:5].[H:6]/[C:1](=[C:2](/[O-:14])\[O:13][H:7])/[N:10](/[C:3](=[N:11]\[H:9])/[H:8])[O:12][H:4]
[ 0.5295910239219666, -0.18914400041103363, 0.9949870109558105, 1.3966859579086304, -0.09317299723625183, -0.13264699280261993, -1.5631500482559204, -0.8711619973182678, -0.02627900056540966, -1.2827800512313843, 1.95865797996521, 0.9953609704971313, 1.008834958076477, -1.3850359916687012, ...
[ -284237.4375 ]
[ 66.07633209228516, -72.1180191040039, 71.69747161865234, 58.1572380065918, -48.56180191040039, -58.83317565917969, 14.957608222961426, 5.501617908477783, 32.35129165649414, -60.353755950927734, 69.81877899169922, 115.5348129272461, -60.05263900756836, 79.45347595214844, -19.3259258270263...
[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]
[ -0.5360569953918457, -0.28508999943733215, -0.15168200433254242, -0.42653000354766846, 1.2909979820251465, -0.0272000003606081, 1.8015669584274292, -0.9460049867630005, -0.04998999834060669, -3.4504120349884033, -0.718155026435852, 0.12768499553203583, -2.584831953048706, 0.100932002067565...
[ -284313.5625 ]
[ 49.72853469848633, 76.61351013183594, -14.295103073120117, -1.006633996963501, -9.948440551757812, 13.824249267578125, -12.754877090454102, -10.573779106140137, -13.672829627990723, -50.4249153137207, -29.462717056274414, 4.576193809509277, -9.20237922668457, -2.0030770301818848, 5.92858...
[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]
[ 0.7055799961090088, 1.4331309795379639, 0.1939390003681183, -0.795386016368866, 1.533053994178772, -0.011207999661564827, -0.001601999974809587, -0.7513030171394348, -0.055535998195409775, 2.3554329872131348, -0.7328500151634216, 0.72325199842453, 1.2307779788970947, 2.2112410068511963, ...
[ -284277 ]
[ 8.245128631591797, 48.53300857543945, 49.0446662902832, -26.18207550048828, -33.30222702026367, -17.448516845703125, 63.57120895385742, 14.135191917419434, -1.1033329963684082, -6.106692790985107, -25.051679611206055, 46.26998519897461, 6.900054454803467, 7.667119026184082, 3.36423110961...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([C:2](=[O:13])[H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.5588910579681396, -0.2894720137119293, 0.3318580090999603, 0.194365993142128, 1.3307809829711914, -0.14428900182247162, -0.44978201389312744, -1.0554770231246948, 0.3180769979953766, 2.7693750858306885, 0.8378959894180298, 0.45973101258277893, 3.48321795463562, -0.7664520144462585, -0....
[ -284255.71875 ]
[ 38.73296356201172, 35.903499603271484, 8.715380668640137, 8.353408813476562, -5.351866245269775, -44.86835479736328, 41.63142013549805, -20.88945198059082, 32.03092575073242, -7.165920257568359, -36.76899719238281, -3.4545516967773438, -9.291770935058594, 4.435679912567139, 6.38056993484...
[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]
[ -0.16719800233840942, -0.5287359952926636, 0.5710030198097229, -1.5715359449386597, -0.34834998846054077, 0.018525000661611557, 2.1029469966888428, -0.1106719970703125, -0.14334900677204132, 1.2188520431518555, 2.288461923599243, -0.5153430104255676, 0.5623430013656616, 2.120310068130493, ...
[ -284335.625 ]
[ -27.374223709106445, 15.414196968078613, 12.516627311706543, -4.4864020347595215, -11.843639373779297, -37.61033630371094, -31.02561378479004, -48.27454376220703, -38.996246337890625, -7.604600429534912, -9.803422927856445, 8.238554954528809, 12.493091583251953, 6.192102432250977, 5.4388...
[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]
[ -0.5613570213317871, -0.32484498620033264, -0.0038930000737309456, 1.5457279682159424, -0.9202970266342163, 0.2834489941596985, 1.2182660102844238, 1.3218740224838257, 0.11371800303459167, -2.330810070037842, 1.3542859554290771, -0.01945500075817108, -3.4523909091949463, 0.137472003698349,...
[ -284284 ]
[ -45.551841735839844, -28.268627166748047, -26.039920806884766, -3.988933563232422, -33.75290298461914, 71.1429214477539, 39.67137145996094, 2.4052305221557617, 1.887112021446228, -13.196741104125977, -41.67231750488281, 7.84961462020874, -68.82028198242188, -8.376314163208008, 37.5904579...
[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]
[ 1.3228750228881836, 0.0769760012626648, -0.11260200291872025, 0.019036000594496727, -0.28102999925613403, 0.5497499704360962, -1.39313805103302, 0.34234100580215454, 0.14433600008487701, 2.7932019233703613, 1.7312309741973877, -0.01722100004553795, 0.661853015422821, 1.8217439651489258, ...
[ -284298.6875 ]
[ -9.529031753540039, 56.9973258972168, 13.742122650146484, -58.82482147216797, -84.35517120361328, -30.18817138671875, 25.71195411682129, 49.375205993652344, -68.02869415283203, -127.4997787475586, -23.882539749145508, -8.33419418334961, 61.1070671081543, 25.208934783935547, 17.5804901123...
[H+:4].[H+:5].[H+:6].[H:7][C:2]1([O:12][N:10]([C+:3]([N:11]([O:14]1)[H:9])[O-:13])[H:8])[C-3:1]
[ -1.4201819896697998, -0.32267600297927856, 1.3228139877319336, -1.4344079494476318, 0.015653999522328377, -0.30192598700523376, 1.288316011428833, 0.10757800191640854, 0.053224001079797745, -2.697279930114746, -0.911566972732544, 1.39410400390625, -1.5602439641952515, 0.8436359763145447, ...
[ -284154.5 ]
[ -77.7132339477539, -2.8189218044281006, 25.822826385498047, -31.761499404907227, -44.73247528076172, 26.564178466796875, -20.4097843170166, 41.748138427734375, -18.168542861938477, 97.98906707763672, 38.61649703979492, 4.74954891204834, 18.135568618774414, -95.50856018066406, -51.4448127...
[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]
[ 1.6574809551239014, -0.9122629761695862, -0.15929700434207916, -0.8295450210571289, -0.6839659810066223, 0.44567400217056274, -1.94868004322052, 0.24883300065994263, 0.04312000051140785, 2.416693925857544, 1.3720250129699707, 0.4411279857158661, 1.4448620080947876, -1.9759800434112549, -...
[ -284293.0625 ]
[ -13.24446964263916, 6.107665061950684, 5.6065287590026855, 10.948862075805664, -22.849475860595703, 25.84160804748535, -36.27416229248047, 22.88665771484375, -16.55014991760254, 4.1973700523376465, -0.11611203849315643, -2.2763874530792236, 23.588422775268555, 7.197850704193115, -1.71312...
[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]
[ 1.9319570064544678, -1.117136001586914, 0.3652240037918091, 0.6552500128746033, -0.43246299028396606, 0.053353000432252884, -1.9274920225143433, 0.45628899335861206, -0.10808700323104858, 1.667248010635376, -2.0029990673065186, 1.1942479610443115, 2.5289859771728516, -0.2764210104942322, ...
[ -284227.125 ]
[ 0.07748747617006302, 39.78092956542969, 92.7275619506836, -17.697961807250977, 77.25495147705078, -8.939459800720215, 26.09320068359375, -34.3697509765625, 116.49606323242188, 28.06899070739746, 37.92679977416992, -74.15953826904297, -31.307090759277344, -54.21561813354492, -37.240764617...
[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]
[ -1.1000339984893799, 0.5923609733581543, -0.03863200172781944, -0.16299399733543396, -0.46443700790405273, -0.614995002746582, 1.2501029968261719, -0.1621129959821701, -0.014433000236749649, -2.211549997329712, -0.9718379974365234, 0.3325589895248413, -3.046781063079834, 0.5164229869842529...
[ -284321.3125 ]
[ 115.30451202392578, 28.76062774658203, 21.648107528686523, 74.4295425415039, 30.353254318237305, 4.0745463371276855, -23.35673713684082, 31.83127212524414, 15.361736297607422, 2.150505542755127, 19.416217803955078, -22.32023048400879, 31.251665115356445, -10.704092979431152, -12.86430168...
[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]
[ 1.1694190502166748, 0.5039499998092651, 0.022088000550866127, -0.7835109829902649, -0.42775699496269226, 0.9563609957695007, -2.1930360794067383, 0.06697399914264679, 0.34362998604774475, 1.2496440410614014, 2.616499900817871, 0.26133298873901367, 0.025053000077605247, 1.7837289571762085, ...
[ -284250.125 ]
[ 77.86715698242188, -77.65750885009766, -22.774198532104492, -77.91639709472656, -73.0140609741211, -25.29477310180664, 32.88603591918945, -3.8316736221313477, -149.7817840576172, -28.085540771484375, -54.82752990722656, -12.049050331115723, 19.15009880065918, 16.130203247070312, 56.96892...
[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]
[ 0.6447139978408813, 0.03387900069355965, 1.0934369564056396, 1.4539430141448975, -0.13449500501155853, -0.1626020073890686, -1.367717981338501, -0.9137420058250427, 0.11061500012874603, -1.9666630029678345, 1.7235180139541626, 0.48424801230430603, 0.903465986251831, -0.9220719933509827, ...
[ -284293.84375 ]
[ -19.493988037109375, -38.83940505981445, 37.99446487426758, 29.136762619018555, 59.33544158935547, 19.677793502807617, 42.791507720947266, -60.84054946899414, 41.73857498168945, 85.00624084472656, -39.9187126159668, -30.100374221801758, -12.838851928710938, 36.31146240234375, -2.27954530...
[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]
[ 2.746774911880493, -0.01413699984550476, 0.3154909908771515, -0.44860801100730896, -0.38109299540519714, 0.12559500336647034, -2.70900297164917, 0.37406298518180847, -0.21528300642967224, 1.6499019861221313, 1.4234620332717896, -0.053964000195264816, 3.6827399730682373, -0.4426549971103668...
[ -284289.4375 ]
[ -4.799115180969238, 44.15549850463867, -12.647099494934082, -26.887922286987305, -4.2951860427856445, 7.283088684082031, -12.106230735778809, -33.02573013305664, 46.61869430541992, 25.17464828491211, 10.378134727478027, 5.355390548706055, 3.7583377361297607, -8.490462303161621, 2.0472583...
[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]
[ -0.813385009765625, -0.038630999624729156, 0.2091359943151474, 0.4900659918785095, -0.7016180157661438, 0.42810600996017456, 1.6771349906921387, 0.02864300087094307, -0.15664200484752655, -1.6813900470733643, 1.8819129467010498, 0.1482439935207367, -0.03152799978852272, 1.883031964302063, ...
[ -284329.625 ]
[ -41.21693420410156, 4.790029048919678, -9.84609603881836, -17.667688369750977, -7.537380695343018, 22.978757858276367, -20.83154296875, -23.644283294677734, 41.83403396606445, 14.523076057434082, -30.536636352539062, 7.136203289031982, 11.428943634033203, -11.715903282165527, -2.36956095...
[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]
[ 1.7940930128097534, 0.39778000116348267, 0.17876499891281128, 0.2658019959926605, -1.273569941520691, 0.44822901487350464, -1.5497510433197021, 0.6564890146255493, 0.1276489943265915, 2.7826030254364014, 0.6555169820785522, -0.4403580129146576, 1.9147590398788452, 1.000133991241455, 1.20...
[ -284181.3125 ]
[ 0.7321626543998718, 77.97632598876953, -70.12681579589844, 17.751590728759766, 22.430843353271484, 117.614501953125, -25.628332138061523, 146.3894805908203, 2.435885190963745, -52.471290588378906, -15.271788597106934, 29.918556213378906, -14.759133338928223, -61.350948333740234, -30.8669...
[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]
[ -0.5439440011978149, -0.36688700318336487, -0.14103199541568756, 2.0762269496917725, 0.335997998714447, -0.10244599729776382, 0.9654579758644104, 1.3494199514389038, 0.31147998571395874, -2.3315250873565674, 1.1749789714813232, 0.04060100018978119, 0.18704600632190704, -2.1075329780578613,...
[ -284252.59375 ]
[ -70.9170913696289, 49.28044891357422, 1.1944063901901245, -48.712669372558594, 0.754460871219635, 7.9539313316345215, -22.275348663330078, -55.230010986328125, 11.60280704498291, 17.87862205505371, 0.43531253933906555, -3.203178882598877, -11.34506893157959, -51.20328903198242, 10.480753...
[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]
[ -0.9445909857749939, 0.48739099502563477, 0.15398100018501282, 0.2219810038805008, -0.24923700094223022, 0.812270998954773, 1.518926978111267, -0.3358120024204254, 0.07506400346755981, -1.4632519483566284, 2.3943428993225098, -0.6041200160980225, 0.08856300264596939, 2.173063039779663, -...
[ -284330.5 ]
[ 21.01894187927246, 27.556900024414062, -5.9882965087890625, -15.136096954345703, -6.326125144958496, -0.31817948818206787, 28.20648193359375, -11.366605758666992, -19.846853256225586, 8.241485595703125, -27.304183959960938, 24.50506591796875, 3.8246428966522217, 1.6966431140899658, 6.918...
[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]
[ -2.231637954711914, -0.6492829918861389, 0.23658399283885956, 0.5476869940757751, 1.3404229879379272, 0.13496200740337372, 2.448702096939087, -0.33797699213027954, 0.09734699875116348, -2.9989569187164307, 1.2475440502166748, 0.16281500458717346, -2.4867539405822754, -1.7918859720230103, ...
[ -284211.46875 ]
[ -66.22492980957031, -97.93208312988281, -50.45542526245117, -104.50918579101562, 5.640475273132324, 117.0625991821289, 16.35698699951172, -73.06521606445312, -43.271568298339844, -24.49404525756836, -98.52568054199219, -38.91716003417969, 7.5759687423706055, 42.613677978515625, 0.1486568...
[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]
[ 1.127890944480896, -0.29579898715019226, -0.8274970054626465, 0.2565799951553345, -0.5841950178146362, 0.49888700246810913, -1.2572590112686157, 0.7698869705200195, -0.6399520039558411, 2.321593999862671, 0.7887399792671204, -0.05028099939227104, 0.6305530071258545, 0.8384940028190613, -...
[ -284167.96875 ]
[ -1.8240169286727905, 37.01078414916992, -13.715055465698242, 180.38047790527344, -19.64052963256836, 86.2528305053711, -107.07683563232422, -25.67616081237793, -14.729194641113281, -18.71625518798828, 199.3023681640625, 62.4739875793457, 59.49123001098633, -90.4444580078125, 1.5742675065...
[H+:4].[H+:5].[H+:6].[H:8][C+:3]([N-:11][O:14][H:9])[N:10]([C+:2]([H:7])[O-:13])[O:12][C-3:1]
[ 2.4273900985717773, -0.2840920090675354, 0.43178901076316833, 0.18427599966526031, 1.1521300077438354, -0.27497199177742004, -0.41877099871635437, -1.1004749536514282, 0.22729599475860596, 3.1379919052124023, 1.0269229412078857, -0.11838900297880173, 3.327233076095581, -1.8970210552215576,...
[ -284031.375 ]
[ 73.91706085205078, 38.389381408691406, 42.30693435668945, -40.50758743286133, 129.66058349609375, 101.12015533447266, -38.835262298583984, 36.68619918823242, 29.231067657470703, -17.255706787109375, -79.040771484375, 64.9241714477539, -38.61397171020508, 79.54527282714844, -21.2245063781...
[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]
[ -1.2602410316467285, -0.9902250170707703, 0.0998070016503334, -0.19808700680732727, 0.01876099966466427, 0.22615599632263184, 1.1732109785079956, -0.38973701000213623, 0.14406800270080566, -2.652825117111206, 0.30215200781822205, 0.5127140283584595, -3.348797082901001, -0.9722959995269775,...
[ -284274.21875 ]
[ -22.399639129638672, -67.65055847167969, -32.72999954223633, -29.816986083984375, 77.55281829833984, -11.685540199279785, 129.1428680419922, -58.12282943725586, -54.496337890625, -21.9858455657959, 17.747814178466797, 8.86815071105957, 9.435808181762695, -6.878485202789307, 9.03554153442...
[H+:4].[H+:8].[H+:9].[H:5]/[C:1](=[N:10]\[O-:12])/[O:13][C:2]([H:6])([H:7])[O:14][N:11]=[C-2:3]
[ 1.5433839559555054, -0.49757999181747437, 0.3307330012321472, -0.6851639747619629, -1.6470190286636353, -0.30644598603248596, -2.091702938079834, 1.5493860244750977, 0.24255000054836273, 1.639680027961731, 2.6514739990234375, 0.17710599303245544, 2.072352886199951, -0.27436599135398865, ...
[ -284080.125 ]
[ -97.34651947021484, 8.526501655578613, -11.63539981842041, -13.502013206481934, 34.413841247558594, 67.75994873046875, -45.654701232910156, 43.331966400146484, -5.021397113800049, 53.03572463989258, -126.19705963134766, -25.0167293548584, -36.15959930419922, -23.47429847717285, -99.09666...
[H+:5].[H+:6].[H:8][C:3](=[O:13])[N:10]([H:7])/[C:2](=[C-:1]\[O:12][H:4])/[N-:11][O:14][H:9]
[ -0.8127830028533936, 1.180765986442566, 0.191444993019104, -0.5276780128479004, -0.3722909986972809, -0.0748400017619133, 1.9158010482788086, -0.22057099640369415, 0.23926499485969543, 0.2732200026512146, 2.3708159923553467, -1.2007509469985962, -2.1424059867858887, 1.4112759828567505, -...
[ -284188.75 ]
[ -40.185699462890625, 10.369722366333008, 38.2242317199707, -15.626160621643066, 49.83306884765625, 51.44401168823242, -42.09999465942383, 153.4290771484375, 15.721681594848633, 17.210939407348633, -20.52674674987793, 103.60872650146484, 112.63736724853516, -6.72857141494751, 36.832199096...
[H+:8].[H:7]/[C-:2]=[C:3](\[H:9])/[O-:14].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N+:11](=[O:13])[H:6]
[ 1.6330690383911133, -0.7104840278625488, -0.5370979905128479, -1.511383056640625, -0.7669879794120789, 0.7450039982795715, -2.1485700607299805, 0.20167900621891022, -0.3903540074825287, 0.485709011554718, 1.5282820463180542, -0.22075200080871582, 2.3343770503997803, -1.345358967781067, -...
[ -284134.75 ]
[ 126.95491790771484, 48.348899841308594, -68.82410430908203, 62.87598419189453, -1.1231694221496582, 64.00827026367188, 39.58319091796875, 37.695594787597656, 62.62157440185547, 74.69187927246094, -7.384784698486328, 86.32151794433594, -35.84520721435547, 45.471405029296875, 82.0572586059...
[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]
[ 0.8438990116119385, 1.9167909622192383, 0.17683500051498413, 0.870244026184082, 0.3878540098667145, -0.07564599812030792, -2.298866033554077, 0.06947799772024155, 0.19324199855327606, 0.5218049883842468, 2.4517478942871094, -0.6947559714317322, 0.44575199484825134, 2.0583651065826416, 1....
[ -284253.59375 ]
[ 90.09359741210938, -35.64988327026367, -19.147754669189453, -0.8575928807258606, 43.402034759521484, -34.115230560302734, -36.14396286010742, -53.72576141357422, 10.75477409362793, -21.269332885742188, 5.620169162750244, 1.3911222219467163, -42.973228454589844, 18.21646499633789, 34.3337...
[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]
[ -1.2508089542388916, 1.728477954864502, 0.14183799922466278, 0.5034649968147278, 0.3087660074234009, -0.025226999074220657, -1.3824470043182373, -1.274379014968872, 0.34025800228118896, -1.6191229820251465, 1.377621054649353, 1.1812859773635864, -1.4728389978408813, 2.9014639854431152, 0...
[ -284274.625 ]
[ -31.580846786499023, 58.2297477722168, -2.1545870304107666, 4.0634446144104, 37.75664520263672, 19.403839111328125, -0.7610468864440918, 23.424175262451172, -59.75130844116211, 24.383697509765625, -0.13360290229320526, -41.89659118652344, 13.60025405883789, -60.506439208984375, -14.70669...
[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]
[ -2.2538769245147705, -0.5026980042457581, 0.11968100070953369, 1.0696589946746826, -0.5541160106658936, 0.03571699932217598, 0.388359010219574, 1.7161810398101807, -0.07624699920415878, -1.9104160070419312, -0.4084250032901764, 1.3328059911727905, -2.6373291015625, -1.5656720399856567, 0...
[ -284238.96875 ]
[ -4.921888828277588, 42.41355514526367, 79.78338623046875, -75.55634307861328, 110.19022369384766, -64.78217315673828, -94.50640106201172, -73.97737884521484, 63.82193374633789, -21.27490234375, -0.23889194428920746, -79.12265014648438, -6.794293403625488, 34.024837493896484, -14.02005195...
[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]
[ 0.634315013885498, 0.5166249871253967, 0.23462900519371033, -1.1566510200500488, -0.8429489731788635, 0.6798369884490967, -1.747189998626709, -0.15838800370693207, -0.39828699827194214, 2.6725759506225586, -1.076917052268982, -1.1502749919891357, 2.2452900409698486, 1.2756630182266235, 0...
[ -284220.21875 ]
[ -62.41387176513672, -174.16513061523438, 9.893309593200684, 71.9949951171875, -113.92720794677734, 81.73978424072266, -144.3690643310547, 61.51148986816406, -108.51793670654297, -12.097832679748535, 0.030636873096227646, -63.38301086425781, 58.09367752075195, 31.637165069580078, 2.115794...
[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]
[ 0.818041980266571, 1.771806001663208, 0.32658401131629944, -0.37703898549079895, -0.24036599695682526, 0.08336000144481659, 1.8291360139846802, -0.9911019802093506, 0.10062400251626968, 0.5595149993896484, 2.8179519176483154, 0.3223640024662018, 1.633344054222107, 1.5578399896621704, -0....
[ -284294.65625 ]
[ 29.866119384765625, 4.841950416564941, 2.217092752456665, -32.961395263671875, -12.666633605957031, 29.03376007080078, 27.03463363647461, -34.7209358215332, -7.482988357543945, -3.2682650089263916, 5.49414587020874, 5.5176005363464355, -8.142314910888672, 10.255256652832031, 6.3676929473...
[H+:9].[H:7][C:2]1([C:1]([N:10]([C:3](=[O:14])[N:11]1[O-:13])[O:12][H:4])([H:5])[H:6])[H:8]
[ 0.5057209730148315, 1.5327270030975342, 0.32302701473236084, -1.0946049690246582, 1.4997220039367676, 0.10032399743795395, 0.1347379982471466, -0.7664129734039307, 0.19390299916267395, 2.776603937149048, -0.8258010149002075, -0.6518669724464417, 0.9439979791641235, 2.4378039836883545, -0...
[ -284156.5 ]
[ -18.55242347717285, 33.8140754699707, -75.62947082519531, 13.535386085510254, -47.83820724487305, -11.379944801330566, 27.095361709594727, 52.51400375366211, -75.43888854980469, -90.8552474975586, 90.4420166015625, 31.82552719116211, -10.051728248596191, -33.71975326538086, 36.7439422607...
[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]
[ 1.1786420345306396, 2.0264880657196045, 0.08371199667453766, 1.1683720350265503, -1.2876460552215576, -0.020680999383330345, -1.8116170167922974, 0.03006500005722046, 0.3949449956417084, 0.5581920146942139, 2.8040459156036377, -0.36264199018478394, 1.5259230136871338, 2.3173680305480957, ...
[ -284212.5 ]
[ -57.475704193115234, -53.192901611328125, -46.56740188598633, 78.53897857666016, 3.9329094886779785, -22.72753143310547, 36.75165939331055, 64.28713989257812, 16.1190185546875, 6.364211559295654, 2.610555410385132, -4.663937091827393, 5.331568717956543, -30.645254135131836, -38.104637145...
[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]
[ -1.5544350147247314, -0.09252200275659561, -0.03086799941956997, -0.5376759767532349, 0.8516150116920471, 0.4988040030002594, 1.429062008857727, -0.7657709717750549, 0.15626899898052216, -3.4408020973205566, -0.6392040252685547, -0.6911360025405884, -3.2647860050201416, 1.2053840160369873,...
[ -284303.125 ]
[ -84.51851654052734, -50.49820327758789, 32.16422653198242, 32.534732818603516, 24.77494239807129, -101.40703582763672, 22.131887435913086, -46.24160385131836, -5.036031246185303, 16.107864379882812, 41.09694290161133, 20.253835678100586, 10.95153522491455, -67.93533325195312, -19.8745651...
[H+:4].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])/[C:1](=[N:10]\[H:5])/[O-:12]
[ -1.7139699459075928, 0.27849099040031433, -0.028140999376773834, -0.9610840082168579, -1.1251660585403442, -0.15702499449253082, 2.310502052307129, 0.08211100101470947, 0.3157689869403839, -0.8010789752006531, 2.420893907546997, -0.17855599522590637, 0.09251300245523453, 0.6241559982299805...
[ -284209.34375 ]
[ -84.17279052734375, -28.27435302734375, 89.5898208618164, -26.623632431030273, 16.052824020385742, 110.43869018554688, -70.83501434326172, 143.92262268066406, -14.081328392028809, -33.27681350708008, -118.00376892089844, -38.99681091308594, -81.60509490966797, 85.54678344726562, -44.3930...
[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]
[ 2.2429559230804443, -0.6686339974403381, 0.16055700182914734, -1.1431230306625366, -0.05962999910116196, 0.5143579840660095, -2.3142940998077393, 0.3317059874534607, -0.2697969973087311, 0.5784379839897156, 0.8709269762039185, -0.32819101214408875, 3.0684850215911865, -1.439836025238037, ...
[ -284195.4375 ]
[ 3.2884953022003174, 73.27957916259766, -12.396660804748535, 24.54619789123535, -77.79202270507812, 128.61239624023438, -108.41236114501953, 31.032970428466797, -11.252197265625, 68.55998992919922, 46.987518310546875, 0.8791724443435669, -25.262542724609375, 28.282562255859375, 7.70022487...