smiles
stringlengths
10
447
coords
listlengths
6
189
energy
listlengths
1
1
forces
listlengths
6
189
[H+:8].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[C:2]([H:6])([H:7])[O:13]/[N:11]=[C:3](/[H:9])\[O-:14]
[ 0.9132900238037109, -0.15140199661254883, -0.9361699819564819, 0.35705000162124634, 1.2766669988632202, -0.662854015827179, -1.3622210025787354, -0.8573650121688843, 0.45618900656700134, 2.6731529235839844, -0.3995540142059326, 1.5163389444351196, 0.5253069996833801, -0.7177320122718811, ...
[ -284173.59375 ]
[ 4.400383949279785, 1.0498228073120117, -5.536145210266113, 51.832427978515625, -68.23062133789062, 106.66452026367188, -4.005695343017578, -142.02337646484375, -73.17416381835938, -92.70973205566406, 37.518062591552734, -46.32119369506836, 17.081640243530273, 7.361050605773926, -4.374690...
[H:7][C:2](=[N:10][O:13]/[C:3](=[N:11]/[O:14][H:9])/[H:8])[C:1]([H:5])([H:6])[O:12][H:4]
[ -3.0161499977111816, -0.27368301153182983, 0.32496699690818787, -1.5948610305786133, -0.8018140196800232, 0.05775199830532074, 1.5971189737319946, 0.18245099484920502, -0.26968398690223694, -2.25592303276062, 1.4030530452728271, -0.27104198932647705, -3.6306560039520264, -0.936991989612579...
[ -284257.53125 ]
[ 33.197792053222656, 1.242404818534851, -13.739891052246094, -5.542830944061279, 43.65090560913086, 20.562543869018555, -9.467730522155762, 4.718435287475586, -17.326631546020508, -41.64177703857422, -7.479136943817139, 9.433265686035156, -17.658117294311523, -0.3429536819458008, -6.96613...
[H:9]/[C:3](=[N:10]\[H:8])/[N:11]=[O+:14][C@:2]([H:7])([C:1]([H:5])([H:6])[O:12][H:4])[O-:13]
[ 1.8549619913101196, -0.361409991979599, 0.4645349979400635, 0.38225099444389343, -0.22062300145626068, 0.49243199825286865, -2.0310800075531006, 0.3475379943847656, -0.15713299810886383, 2.1575090885162354, 1.048313021659851, -0.749638020992279, 2.067718029022217, 0.1894569993019104, 1.4...
[ -284220.90625 ]
[ -17.800617218017578, -61.49884796142578, 41.509281158447266, -0.12554524838924408, -57.67481994628906, -29.425683975219727, 122.52975463867188, 10.2023286819458, 60.41492462158203, -3.0674984455108643, 9.074090957641602, -3.0244698524475098, 24.14828109741211, -12.82142448425293, -11.510...
[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]
[ -1.2269970178604126, 0.006076999939978123, -0.0830719992518425, 1.1900060176849365, -0.632220983505249, 0.807964026927948, 0.5912659764289856, 1.3861229419708252, -0.49470001459121704, -2.792577028274536, -0.9671300053596497, 0.7204279899597168, -0.8018190264701843, -1.9332590103149414, ...
[ -284220.3125 ]
[ 92.56636810302734, 1.7753151655197144, 4.526869297027588, -213.60740661621094, 213.34036254882812, -104.00768280029297, 73.65113830566406, -30.086563110351562, -56.70915985107422, 34.60740661621094, 71.3742904663086, -41.847896575927734, -29.033824920654297, -2.3094160556793213, 2.380782...
[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]
[ -0.9970030188560486, 0.25791800022125244, 0.917136013507843, -0.5265480279922485, 1.4965239763259888, 0.018696000799536705, 1.544793963432312, -0.8617879748344421, -0.3933039903640747, -2.5594611167907715, -1.8602299690246582, -0.8680300116539001, -0.17664699256420135, 0.019747000187635422...
[ -284178.71875 ]
[ 50.46887969970703, 5.811764717102051, 9.2355375289917, -101.71043395996094, 58.541893005371094, 78.61524963378906, 91.71684265136719, -51.33557891845703, 51.78388977050781, 23.940505981445312, 72.2198486328125, 28.780147552490234, -56.84605407714844, 25.958078384399414, -26.5192565917968...
[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]
[ -2.958026885986328, -0.1129319965839386, 0.2852120101451874, 0.4371950030326843, 0.7190229892730713, -0.1748879998922348, 1.2354609966278076, -0.560634970664978, 0.07336799800395966, -2.963135004043579, 0.9939979910850525, 0.8367599844932556, -3.5228230953216553, -0.19776499271392822, -0...
[ -284260 ]
[ 2.91572642326355, -5.223794460296631, -18.113351821899414, -5.141768455505371, 1.301311731338501, 46.81378173828125, -33.77249526977539, -66.11553192138672, -15.107791900634766, -22.142545700073242, -73.50045013427734, -30.878021240234375, 29.380277633666992, 16.019166946411133, 75.24752...
[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]
[ 1.3274660110473633, 0.7843520045280457, 0.15216800570487976, -0.9178320169448853, 1.0309590101242065, -0.5340549945831299, -1.5417560338974, -0.26041901111602783, -0.03312699869275093, 2.455881118774414, -1.983454942703247, -0.010716999880969524, 3.2137598991394043, -0.5431209802627563, ...
[ -284328.09375 ]
[ 25.738740921020508, -19.68988800048828, -8.865692138671875, -11.514137268066406, 2.906372547149658, -15.131422996520996, 23.439123153686523, 4.130870342254639, -4.2796125411987305, 9.743658065795898, 21.18505096435547, -3.0346086025238037, 2.6092817783355713, -6.017697811126709, 2.879530...
[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]
[ 2.329483985900879, 0.7441610097885132, -0.05341599881649017, -0.5699419975280762, -1.0288050174713135, 0.6430050134658813, -2.27376389503479, 0.3143250048160553, -0.4360800087451935, 2.0135509967803955, -1.1379560232162476, -0.4510909914970398, 2.802933931350708, 1.7420469522476196, 0.26...
[ -284257.875 ]
[ 34.523441314697266, -59.422874450683594, -5.389735698699951, -38.722511291503906, 73.39856719970703, 11.528839111328125, -12.036437034606934, 10.086604118347168, 1.848584771156311, 93.24949645996094, 52.53818130493164, -0.5017469525337219, -9.243449211120605, -39.95631408691406, -22.8147...
[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]
[ -0.8967049717903137, 0.4501500129699707, -0.14037799835205078, 0.41747400164604187, 0.2097879946231842, 0.5986869931221008, 1.2046760320663452, -0.9345589876174927, -0.16203799843788147, -2.075118064880371, 2.0399889945983887, -0.8129370212554932, -0.5287370085716248, 2.4018568992614746, ...
[ -284299.21875 ]
[ -8.48589038848877, 6.816230773925781, 2.4167721271514893, 46.769657135009766, -16.19723892211914, -40.01863479614258, 30.016035079956055, -6.391091346740723, -43.74321746826172, 46.11651611328125, -19.915597915649414, 10.060132026672363, -11.67045783996582, -11.861574172973633, -19.24627...
[H+:4].[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]
[ 0.24697400629520416, -0.502032995223999, -0.032880999147892, -1.1168040037155151, -0.9357759952545166, 0.3060399889945984, -2.2969579696655273, -0.35488399863243103, -0.34615498781204224, 2.123853921890259, 0.8229290246963501, -0.3322080075740814, -0.5159950256347656, 1.4129480123519897, ...
[ -284204.84375 ]
[ -72.19058990478516, 164.15206909179688, 36.14718246459961, 28.677562713623047, -108.27738189697266, -39.35353469848633, -2.3760664463043213, 77.81190490722656, 76.33663177490234, -38.88260269165039, 93.32942199707031, 11.910388946533203, 50.055938720703125, -35.765926361083984, 33.220951...
[H:7][C:2](=[N:11][O:13][H:8])[O:12][N:10]([C:3](=[O:14])[H:9])[C:1]([H:4])([H:5])[H:6]
[ -1.2353800535202026, -1.6820989847183228, -0.4568139910697937, 1.0288430452346802, -0.05342400074005127, 0.8280460238456726, -1.5216729640960693, 0.7787529826164246, -0.45652100443840027, -1.9762970209121704, -1.6801409721374512, -1.2718240022659302, -0.2646160125732422, -1.943861961364746...
[ -284274.3125 ]
[ -8.097283363342285, -9.673115730285645, 1.1024116277694702, -0.8167567849159241, 3.2011120319366455, -14.114320755004883, -17.7229061126709, -9.115141868591309, -21.914392471313477, 6.391972541809082, 4.382964134216309, 8.258026123046875, 2.3413798809051514, -5.343484878540039, -1.594676...
[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]
[ 2.5460479259490967, 1.465837001800537, -0.20397000014781952, 0.6184070110321045, -1.3836599588394165, 0.3631640076637268, -2.4079248905181885, -0.004879999905824661, 0.1235240027308464, 2.3147339820861816, 2.541465997695923, -0.07238899916410446, 3.4628219604492188, 1.1228840351104736, -...
[ -284222.625 ]
[ -70.5563735961914, -22.12335968017578, 55.23521041870117, 47.925228118896484, 19.791778564453125, -16.163496017456055, -55.52586364746094, 70.58919525146484, -20.919954299926758, 8.078363418579102, -18.773874282836914, -2.762632131576538, 10.735648155212402, -7.490848064422607, -12.88061...
[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]
[ -0.7234569787979126, 0.6098499894142151, 0.14513400197029114, 0.21924400329589844, -0.24445800483226776, 0.9548289775848389, 1.357300043106079, -0.5181519985198975, 0.01534700021147728, -1.3112330436706543, 2.3238658905029297, -0.7437270283699036, 0.37356099486351013, 2.3564260005950928, ...
[ -284322.625 ]
[ -79.71919250488281, -56.24570083618164, -18.842119216918945, 23.502187728881836, 29.70214080810547, 2.5374958515167236, 6.097718238830566, 78.26390075683594, 77.6638412475586, 5.697563171386719, -10.223081588745117, 3.447115421295166, -21.639236450195312, -23.183984756469727, 8.500656127...
[H:9][C:3](=[O:14])[N:11]([H:8])[C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4]
[ -0.747750997543335, -0.6076290011405945, 0.027654999867081642, 0.5812669992446899, -0.993552029132843, 0.7309160232543945, 2.1313838958740234, 0.5323569774627686, -0.37455499172210693, -2.674571990966797, 0.03188600018620491, -0.5206930041313171, -0.5562019944190979, 1.364285945892334, 0...
[ -284318.15625 ]
[ 36.710323333740234, 64.96854400634766, 55.85390853881836, 36.21122360229492, -45.88462448120117, -86.82903289794922, 9.701896667480469, -21.650575637817383, -20.557544708251953, 12.943843841552734, 47.66779327392578, 21.83127784729004, -4.4718403816223145, -0.35196828842163086, -4.727800...
[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]
[ -1.2970939874649048, 0.30312201380729675, 0.9028189778327942, -0.9178060293197632, 1.4469050168991089, -0.008460000157356262, 1.6985679864883423, -0.6290109753608704, -0.14754599332809448, -1.3498079776763916, -2.098695993423462, -0.7431740164756775, -1.221848964691162, 0.41409099102020264...
[ -284252.75 ]
[ -7.987283706665039, -27.448198318481445, 18.20305824279785, 21.357707977294922, 10.910552024841309, 45.939483642578125, 49.21681594848633, -41.35501480102539, 25.556333541870117, 4.725149154663086, -54.18976974487305, 0.41610223054885864, -4.416500568389893, 12.524399757385254, -9.280257...
[H:8]/[C:3](=[N:11]\[O:14][H:9])/[C:2](=[O:13])[N:10]([H:7])[O:12][C:1]([H:4])([H:5])[H:6]
[ -2.955960988998413, -0.8457000255584717, 0.25735101103782654, 0.03393099829554558, 0.8756660223007202, 0.09189900010824203, 1.484537959098816, 0.7758470177650452, -0.14901700615882874, -2.5367560386657715, -1.6961129903793335, 0.7792969942092896, -3.371695041656494, -0.03852400183677673, ...
[ -284196.8125 ]
[ -61.23748779296875, 19.44259262084961, 40.6405029296875, -23.407861709594727, -50.049556732177734, -49.058345794677734, 60.83290481567383, -149.11038208007812, 49.99769592285156, 10.926385879516602, 1.6007113456726074, 9.975603103637695, 31.68363380432129, -44.34212112426758, -51.2653617...
[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]
[ -2.009166955947876, 0.21250200271606445, 0.32260099053382874, -0.47703200578689575, 0.05098399892449379, 0.6412299871444702, 2.0162179470062256, -0.2755480110645294, -0.2507700026035309, -1.9165639877319336, -1.1145349740982056, -1.0701470375061035, -2.575562000274658, -0.2521840035915375,...
[ -284205.71875 ]
[ 11.092167854309082, 52.28233337402344, 143.97494506835938, -26.567276000976562, 240.5255584716797, 110.9883804321289, 17.54610252380371, -52.3464469909668, 0.5687114596366882, -16.106170654296875, 84.75669860839844, 6.593837261199951, 18.853946685791016, -13.426945686340332, -54.13184738...
[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]
[ -1.3567759990692139, 0.22551999986171722, -0.10499200224876404, -0.09273900091648102, -0.4878169894218445, 0.43182599544525146, 1.2113779783248901, 0.23035100102424622, -0.015893999487161636, -1.6718720197677612, 2.5844318866729736, -0.2133760005235672, 0.034384001046419144, 1.710127949714...
[ -284297.53125 ]
[ -43.52836990356445, 50.75229263305664, -13.435410499572754, 10.550354957580566, 37.815670013427734, 44.636226654052734, 53.48406982421875, 42.238590240478516, -4.366366386413574, 21.76600456237793, -88.20655059814453, 11.512076377868652, -94.47443389892578, 24.71919059753418, -32.5626258...
[H+:9].[H:5]/[C:1](=[N:10]/[O:12][H:4])/[N:11]([H:6])[O:13][C:2]([H:7])([H:8])[C-:3]=[O:14]
[ -2.209333896636963, -0.4223789870738983, -0.16880300641059875, 1.003013014793396, -0.165475994348526, -0.4248049855232239, 2.4427809715270996, -0.06994199752807617, 0.37599900364875793, -0.62739497423172, 0.8906679749488831, 0.9088870286941528, -3.054215908050537, -1.2483160495758057, -0...
[ -284185.375 ]
[ -86.63217163085938, 54.38352584838867, -2.229740858078003, 52.15214538574219, -10.090767860412598, -57.56725311279297, 21.60395622253418, -24.613611221313477, -9.204886436462402, -48.63275146484375, 52.70216751098633, -58.954437255859375, 16.855878829956055, 62.63967514038086, -8.0438699...
[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]
[ -2.9591269493103027, 0.09692399948835373, -0.058003999292850494, -0.630774974822998, -0.0952489972114563, 0.20402300357818604, 1.6404420137405396, 0.07496599853038788, -0.2389259934425354, -3.3265819549560547, -0.3836129903793335, 0.9336029887199402, -2.58440899848938, 1.2134640216827393, ...
[ -284311.375 ]
[ -2.6201722621917725, 16.509748458862305, -34.954620361328125, 29.57147979736328, 13.913045883178711, -41.50985336303711, -31.612972259521484, -27.550132751464844, -14.73228931427002, 4.273306369781494, 31.114198684692383, -42.858699798583984, -41.27934265136719, -44.77347183227539, 12.18...
[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]
[ -0.2916960120201111, 0.3708989918231964, 0.9088940024375916, -1.4891730546951294, -0.0650470033288002, 0.12652499973773956, 1.8362499475479126, -0.31286099553108215, -0.21640199422836304, 0.383309006690979, 2.700911045074463, 0.2918049991130829, 0.7987920045852661, 1.796409010887146, -1....
[ -284235.625 ]
[ -15.684379577636719, -51.49924087524414, 39.36684036254883, -118.05469512939453, -18.60356903076172, -83.69235229492188, 82.93395233154297, 68.08477020263672, 14.95782470703125, 51.018463134765625, -98.82284545898438, -67.2032241821289, -7.1855974197387695, 0.16405834257602692, 123.21822...
[H+:9].[H:4][C:1]([H:5])([H:6])[O:12]/[C:2](=[N:10]/[N:11]([H:7])[H:8])/[C:3](=[O:13])[O-:14]
[ -2.568434000015259, 0.17789900302886963, 0.16885100305080414, -0.238988995552063, 0.18685799837112427, -0.24315600097179413, 0.9421979784965515, -0.7628700137138367, -0.20199599862098694, -2.7142679691314697, 1.0407270193099976, -0.5578579902648926, -2.8052430152893066, 0.651091992855072, ...
[ -284216.5625 ]
[ -18.305896759033203, -56.23193359375, -134.7833709716797, 96.9027099609375, 21.412492752075195, -11.307441711425781, 124.11739349365234, -55.08936309814453, 70.20819854736328, -12.858102798461914, -35.6600341796875, 9.670021057128906, 33.11714553833008, 12.611771583557129, 73.74657440185...
[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]
[ -0.23964199423789978, -0.5425270199775696, 0.30760300159454346, 1.2594640254974365, -0.6745929718017578, 0.9519919753074646, 2.212631940841675, 0.014914999715983868, -0.03963800147175789, -0.9444329738616943, 1.7285009622573853, -0.7386639714241028, 0.023048000410199165, 1.0584779977798462...
[ -284176.15625 ]
[ 124.12317657470703, 19.666074752807617, 130.59864807128906, -16.895349502563477, -99.72709655761719, -174.21092224121094, -114.45647430419922, 99.02179718017578, -155.08924865722656, 10.020833015441895, -18.12578010559082, 30.667068481445312, -14.426786422729492, 5.170757293701172, 1.649...
[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]
[ 0.527101993560791, 2.143580913543701, 0.25345200300216675, -0.22313599288463593, -0.04338899999856949, -0.44475799798965454, 1.7073249816894531, -0.9006630182266235, -0.030433999374508858, 1.0117000341415405, 2.428858995437622, -0.6642959713935852, 1.462934970855713, 1.7144800424575806, ...
[ -284253.15625 ]
[ 75.73484802246094, -28.4381160736084, 41.57931137084961, -96.50342559814453, 8.399908065795898, 4.459086894989014, 7.332045078277588, -43.5433235168457, 150.9661102294922, -0.8682878017425537, -14.026758193969727, -21.42091941833496, -59.42168045043945, 29.653425216674805, -36.1607894897...
[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]
[ -0.41958799958229065, 1.9485750198364258, 0.2674950063228607, -0.886264979839325, 0.5118950009346008, -0.14975200593471527, 2.266503095626831, -0.3517119884490967, 0.36185601353645325, 0.24967600405216217, 2.2676808834075928, -0.606673002243042, -1.2970119714736938, 2.7220349311828613, 0...
[ -284254.9375 ]
[ -23.876298904418945, 9.04457950592041, -57.36829376220703, -44.57948303222656, -5.453237533569336, 41.771305084228516, -42.57459259033203, -7.9579644203186035, -15.465291976928711, -3.6581997871398926, -6.878912448883057, 39.18514633178711, 34.88995361328125, -41.79960632324219, 23.07065...
[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]
[ 0.3481209874153137, -0.5509690046310425, 0.671002984046936, 1.6281770467758179, -0.22182099521160126, 0.07136200368404388, -1.8660149574279785, -0.7694810032844543, -0.40527400374412537, -1.3162180185317993, 1.3271410465240479, 0.9230459928512573, 0.4088740050792694, -1.7237730026245117, ...
[ -284235.34375 ]
[ -28.162494659423828, 15.639620780944824, 87.66728973388672, 90.69589233398438, 17.614673614501953, -2.7472639083862305, 1.029500126838684, 36.30571365356445, 13.21146297454834, 15.68015193939209, 12.606861114501953, -22.35436248779297, -21.670801162719727, 63.18376922607422, -21.46485900...
[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]
[ -0.8284569978713989, 0.7243660092353821, 0.1468600034713745, 1.74092698097229, 0.6403210163116455, -0.12578000128269196, 2.7928950786590576, -0.16832099854946136, -0.261027991771698, -0.7460309863090515, -1.6871689558029175, -0.16376200318336487, -2.715070962905884, 0.5313799977302551, -...
[ -284234.375 ]
[ 15.301642417907715, 80.74980926513672, -35.69029235839844, -4.7460126876831055, 30.890972137451172, 38.20389175415039, -15.198606491088867, -65.77632904052734, -20.385910034179688, -84.05534362792969, 34.2657356262207, -17.357280731201172, -29.193117141723633, 7.5903754234313965, -23.442...
[H+:9].[H:4][C:1]([H:5])([H:6])/[C:2](=[N:11]\[O-:14])/[O:12][C:3](=[O:13])[N:10]([H:7])[H:8]
[ -1.0959980487823486, 1.3554019927978516, -0.4502440094947815, -0.7390409708023071, 0.014159999787807465, -0.30563101172447205, 1.51984703540802, 0.015238000079989433, 0.0689769983291626, -1.2935420274734497, 2.100994110107422, 0.3325580060482025, -2.038680076599121, 1.5065100193023682, -...
[ -284257.25 ]
[ 14.841068267822266, 115.97335815429688, -70.73435974121094, 63.558841705322266, -73.49148559570312, -3.467560052871704, 9.735313415527344, 8.64612865447998, 104.5827407836914, 30.736352920532227, -17.04778289794922, 12.782455444335938, -40.98278045654297, -25.489830017089844, -14.0503168...
[H+:7].[H:9][C:3](=[O:14])[C-:2](/[C:1](=[N:11]\[O:12][H:6])/[N:10]([H:4])[H:5])[O:13][H:8]
[ -0.36053699254989624, -0.6632310152053833, 0.14277300238609314, 0.07297399640083313, 0.7731069922447205, -0.07850400358438492, 1.4935859441757202, 0.6274620294570923, -0.6104739904403687, 0.4197379946708679, -2.5337839126586914, 0.6711909770965576, 1.5730359554290771, -1.2655229568481445, ...
[ -284170.65625 ]
[ -109.16313934326172, -39.008094787597656, 72.82621002197266, -7.548385143280029, 26.050491333007812, -68.95101165771484, 123.88578796386719, 0.8060677647590637, -24.655126571655273, 19.35253143310547, 86.25737762451172, 22.703821182250977, -21.7100887298584, -7.921453952789307, 21.827281...
[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]
[ 0.3451260030269623, 0.0026859999634325504, 0.08208700269460678, 0.48171699047088623, -1.4264240264892578, 0.101282998919487, -2.068310022354126, 0.1938530057668686, 0.1882379949092865, 2.0116169452667236, 2.6325430870056152, -0.09755899757146835, 0.42992299795150757, 2.5485479831695557, ...
[ -284323.0625 ]
[ -12.768790245056152, 96.15821075439453, 2.1361238956451416, 1.2939430475234985, -39.2060546875, -8.295206069946289, 2.9989142417907715, 0.00019684628932736814, -0.6433576941490173, -3.7018165588378906, -7.954574108123779, -3.4406585693359375, 8.79014778137207, -8.59642505645752, -11.8823...
[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]
[ 1.0673760175704956, 0.49004799127578735, -0.1939840018749237, -1.3102049827575684, 0.4030100107192993, 0.23296500742435455, -2.3465230464935303, -0.5358589887619019, 0.0034570000134408474, 2.8897829055786133, -2.389465093612671, -0.010437999852001667, 2.891489028930664, 0.40394601225852966...
[ -284180.1875 ]
[ -20.062211990356445, 80.42939758300781, -31.789274215698242, 65.72209167480469, 109.82225799560547, -42.5516471862793, -93.09807586669922, -28.918521881103516, 54.99229049682617, -69.78446197509766, 106.90591430664062, 55.50998306274414, -20.222137451171875, -40.53293991088867, -74.36814...
[H:8][C:3](=[N:11][O:14][H:9])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4]
[ 2.17529296875, -0.41971200704574585, -0.06335700303316116, 1.0956649780273438, 0.6662499904632568, -0.13164900243282318, -1.2093340158462524, 0.8503469824790955, 0.008431999944150448, 1.1229530572891235, -2.1634650230407715, 1.0748679637908936, 2.7098119258880615, -0.04293999820947647, 0...
[ -284281.09375 ]
[ -23.263347625732422, -3.179964065551758, 19.58959197998047, -0.8786246180534363, 64.4964370727539, 22.972352981567383, -65.10857391357422, 5.380875110626221, 31.42096519470215, 51.14504623413086, 65.05789184570312, -82.15076446533203, 16.087385177612305, -16.413930892944336, -15.85743808...
[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]
[ 2.6618518829345703, -0.17912599444389343, 0.39018499851226807, 0.43201500177383423, -0.29656699299812317, -0.23276199400424957, -1.8753639459609985, -0.7911360263824463, -0.04178300127387047, 3.0530660152435303, 0.4177190065383911, -0.3905029892921448, 3.5124149322509766, -0.84260797500610...
[ -284288.90625 ]
[ 11.901680946350098, 7.813746929168701, 61.392295837402344, 29.46319580078125, -21.244962692260742, -5.375852108001709, 51.7230110168457, 2.6841533184051514, 19.980737686157227, 27.743120193481445, 16.9533748626709, -21.22654151916504, -44.73178482055664, 24.708663940429688, -30.445362091...
[H+:9].[H:4][C:1]([H:5])([H:6])/[N:10]=[C:2](/[N:11]([H:7])[O:12][H:8])\[O:13][C-:3]=[O:14]
[ -2.304119110107422, -0.6291360259056091, -0.22663100063800812, 0.15032699704170227, -0.7774379849433899, 0.35557299852371216, -0.5524280071258545, 1.502884030342102, 0.4135630130767822, -3.239974021911621, -1.3597509860992432, -0.7022650241851807, -2.6834239959716797, -0.00508899986743927,...
[ -284177.96875 ]
[ 7.986208438873291, -87.4814224243164, -147.9311981201172, -19.638216018676758, 58.47888946533203, -24.130727767944336, 69.38518524169922, -5.423271656036377, -99.88005828857422, 68.07032775878906, 26.720539093017578, 54.21680450439453, -9.963335990905762, 29.385570526123047, 58.088138580...
[H:9][C:3](=[O:14])[C:2]([H:7])([H:8])[O:13][N:11]([H:6])[C:1](=[O:12])[N:10]([H:4])[H:5]
[ -1.6210700273513794, 0.2587539851665497, -0.07392899692058563, 1.1345399618148804, -0.028082000091671944, 0.4624670147895813, 2.461909055709839, -0.11673499643802643, -0.275162011384964, -3.6012089252471924, -0.8817319869995117, 0.24924799799919128, -3.577562093734741, 0.7141249775886536, ...
[ -284265.09375 ]
[ -88.99346923828125, 24.629127502441406, 8.171879768371582, 14.949825286865234, 102.35832214355469, 10.255290985107422, 32.6376838684082, 15.360634803771973, 19.963315963745117, 50.69076919555664, 44.45659255981445, -18.148900985717773, -21.121448516845703, 33.19334411621094, -7.880208969...
[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]
[ -1.5124150514602661, -0.32467201352119446, 0.058462999761104584, 0.7486249804496765, 0.5329899787902832, -0.2654390037059784, 2.1943259239196777, 0.1507820039987564, -0.2037689983844757, -2.816499948501587, 0.9110779762268066, 1.1032509803771973, -1.5586689710617065, 1.7758500576019287, ...
[ -284284.21875 ]
[ -15.870945930480957, -96.87600708007812, -81.09480285644531, -35.55093765258789, -10.093596458435059, -12.336915969848633, 61.9588623046875, -19.449804306030273, -28.470699310302734, 67.99076843261719, -15.373656272888184, -29.065202713012695, 3.309278964996338, -32.505767822265625, 8.73...
[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]
[ 1.5772550106048584, -0.6058120131492615, -0.5061569809913635, 0.6019970178604126, -0.32425299286842346, 0.6145930290222168, -1.55138099193573, -0.04481099918484688, -0.08472400158643723, 3.335486888885498, 0.24708500504493713, -0.9092850089073181, 1.7161589860916138, -1.6896979808807373, ...
[ -284298.9375 ]
[ 15.891739845275879, 0.1801072359085083, 25.884769439697266, -26.156850814819336, 7.5674357414245605, -19.115795135498047, 13.82441520690918, -88.8726806640625, 8.844315528869629, -2.4134042263031006, -1.4135057926177979, 1.5948213338851929, 13.878731727600098, -0.030436469241976738, -0.2...
[H+:9].[H:7][C:3]([H:8])([C:2](=[O:13])[O:12]/[C:1](=[N:11]/[H:6])/[N:10]([H:4])[H:5])[O-:14]
[ 1.6529250144958496, -0.2149530053138733, -0.14721299707889557, -0.5993360280990601, 0.041159000247716904, -0.005508000031113625, -1.9571529626846313, -0.7498109936714172, -0.07448399811983109, 2.615708112716675, 1.5883079767227173, 0.1876329928636551, 0.9657160043716431, 1.8224999904632568...
[ -284212.4375 ]
[ 8.058987617492676, 17.15134620666504, 30.842824935913086, -25.839099884033203, 38.09624481201172, 29.403167724609375, 69.2519760131836, 25.67538833618164, -90.58057403564453, -65.11502838134766, -30.23805046081543, -49.87211608886719, 71.6932144165039, -64.0035629272461, 41.2949523925781...
[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]
[ 1.289059042930603, -0.02876099944114685, -0.054485999047756195, -1.3997290134429932, 0.5461990237236023, 0.7744500041007996, -0.7255010008811951, -1.258381962776184, -0.5430709719657898, 2.8708748817443848, -0.9121909737586975, 0.8751029968261719, 1.2325630187988281, 1.8694709539413452, ...
[ -284256.3125 ]
[ -14.548982620239258, -70.92214965820312, 58.97096252441406, 57.40974807739258, 8.35049819946289, 1.6512997150421143, 31.73674774169922, 79.27467346191406, -35.37032699584961, -38.354129791259766, 42.448402404785156, -27.40107536315918, -19.908113479614258, -51.60307693481445, -16.7634830...
[H+:5].[H:4][C:1]#[N:10].[H:9][C:3](=[O:14])[N:11]([H:8])[O:13][C:2]([H:6])([H:7])[O-:12]
[ -3.087785005569458, -1.0161399841308594, 0.05001800134778023, -0.4464620053768158, 1.0827029943466187, 0.40292200446128845, 2.455440044403076, -0.04085199907422066, -0.06516499817371368, -3.260322093963623, -2.15128493309021, 0.06977900117635727, -4.091497898101807, -0.26579999923706055, ...
[ -284159.46875 ]
[ 79.364501953125, 8.144364356994629, 2.8389196395874023, 27.50949478149414, -22.9345703125, 108.87328338623047, 31.639738082885742, -46.32243728637695, 49.400978088378906, 0.16517537832260132, 43.20998001098633, -15.87956714630127, 90.5792007446289, -49.93712615966797, -51.082489013671875...
[H+:9].[H:6][C:2]([H:7])(/[C:1](=[N:11]\[N:10]([H:4])[H:5])/[O:13][C-:3]=[O:14])[O:12][H:8]
[ -0.3614270091056824, -0.4844360053539276, 0.1327970027923584, -0.5673360228538513, 1.0076839923858643, 0.7121480107307434, 2.2063400745391846, -0.5761380195617676, 0.1376899927854538, -3.389801025390625, -1.1132359504699707, -0.0920720025897026, -2.5284159183502197, 0.26081299781799316, ...
[ -284227.75 ]
[ 42.1790771484375, 45.741302490234375, 34.49994659423828, 138.2524871826172, 22.2425537109375, 9.318768501281738, -61.173641204833984, -8.68406867980957, 22.448549270629883, 71.37710571289062, 20.658578872680664, -35.57059097290039, -7.18319034576416, 10.415424346923828, -18.8602085113525...
[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]
[ 1.648393988609314, -0.17247800529003143, -0.08268100023269653, -0.6504650115966797, 0.014163999818265438, 0.3915489912033081, -1.911661982536316, -0.7697629928588867, -0.13342100381851196, 2.5159080028533936, 1.5046910047531128, -0.6534720063209534, 0.8964899778366089, 1.6526130437850952, ...
[ -284349.46875 ]
[ 65.47154235839844, 2.942310094833374, -2.53310227394104, -19.170616149902344, -63.413551330566406, -42.45074462890625, 17.753416061401367, -3.3266193866729736, 29.45206069946289, 44.54765319824219, 26.47303581237793, 2.095210552215576, 3.2677066326141357, 10.413475036621094, -3.703210115...
[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]
[ 1.997182011604309, 0.09905300289392471, 0.04817400127649307, 0.6974300146102905, -0.757174015045166, 0.011838000267744064, -1.8513120412826538, 0.216607004404068, -0.32990700006484985, 0.6572960019111633, 1.2964359521865845, -0.66696697473526, 2.738629102706909, 0.024354999884963036, 0.9...
[ -284228.65625 ]
[ -28.798925399780273, -0.0833798199892044, 53.18061447143555, 89.25177001953125, 7.597031116485596, 15.691349983215332, 36.98041534423828, 176.63650512695312, 29.299545288085938, 72.6385726928711, 39.010215759277344, 85.38418579101562, -24.764095306396484, -16.141311645507812, -38.1617279...
[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]
[ 2.650871992111206, -0.5416030287742615, 0.08319299668073654, 0.4998599886894226, 0.25832799077033997, -0.09299600124359131, -1.1543680429458618, -1.478348970413208, 0.05121999979019165, 2.605772018432617, -1.3213920593261719, -0.5564370155334473, 3.614448070526123, 0.06969700008630753, -...
[ -284294.90625 ]
[ 60.9750862121582, 99.42293548583984, 75.27825164794922, -116.9539794921875, 35.24087142944336, 23.944852828979492, 23.29939079284668, 15.672650337219238, 25.065099716186523, -11.948897361755371, -53.04331970214844, -48.643436431884766, -23.573890686035156, -34.061744689941406, 2.72328424...
[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]
[ -1.579483985900879, -0.07740499824285507, 0.011323000304400921, 0.5806260108947754, -0.8446990251541138, 0.8515639901161194, 2.0403800010681152, 0.27665799856185913, -0.6892960071563721, -3.0532150268554688, 1.4975299835205078, -0.9353070259094238, -2.641835927963257, 1.6126749515533447, ...
[ -284288.65625 ]
[ -16.3674259185791, 116.82298278808594, 60.99320983886719, 29.023448944091797, -63.99301528930664, 44.82639694213867, 36.137752532958984, 69.49495697021484, -32.088356018066406, 76.28060150146484, -56.99168395996094, 93.17435455322266, 20.924903869628906, -27.786293029785156, -42.78136444...
[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]
[ 1.9226529598236084, 1.3278030157089233, -0.08700200170278549, 1.232239007949829, -0.15596699714660645, -0.04324999824166298, -1.1925979852676392, -0.9209129810333252, -0.3819819986820221, 2.9627509117126465, 1.1933050155639648, -0.5209140181541443, 1.302893042564392, 2.1085150241851807, ...
[ -284221.90625 ]
[ 6.270410537719727, -31.04027557373047, -25.363975524902344, 89.39556121826172, -21.2943172454834, -35.60723114013672, -62.677860260009766, 110.02350616455078, 35.04484558105469, -34.41804122924805, 2.6726391315460205, -0.7511429190635681, 24.673131942749023, -35.797698974609375, 29.98373...
[H+:4].[H+:7].[H:8]/[C:3](=[C:2](\[O-:13])/[O:12]/[C:1](=[N:10]/[H:5])/[N-:11][H:6])/[O:14][H:9]
[ -1.5703359842300415, -0.37560799717903137, 0.11730600148439407, 0.692654013633728, 0.6457909941673279, -0.04601500183343887, 2.116905927658081, 0.14861300587654114, 0.1082260012626648, -1.9131109714508057, 0.17374299466609955, -1.9164689779281616, -3.527776002883911, -0.23792099952697754, ...
[ -284227.875 ]
[ 135.3162078857422, 52.55088806152344, -34.5610237121582, -4.667108058929443, 55.40001678466797, 17.0114688873291, 116.38915252685547, 45.22404479980469, -55.0831298828125, -58.181148529052734, -57.47991180419922, 104.9406509399414, 86.62081909179688, -10.459866523742676, -4.8236842155456...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([H:7])[C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.9925270080566406, -0.19593100249767303, 0.010994000360369682, 0.6285250186920166, 0.06301499903202057, 0.013167999684810638, -1.7654119729995728, 0.9911350011825562, 0.22222000360488892, 3.804582118988037, 0.5226370096206665, 0.09725599735975266, 2.888519048690796, -0.6941660046577454, ...
[ -284300.21875 ]
[ -10.669052124023438, 0.8926351070404053, 46.294105529785156, -14.494260787963867, -53.2718620300293, 22.198577880859375, 75.85482025146484, -63.050559997558594, -25.02397346496582, -4.48460578918457, 1.0972200632095337, -8.740157127380371, -1.701438546180725, 5.859842777252197, -2.119947...
[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]
[ 2.3293650150299072, -0.7932519912719727, -0.5950909852981567, 0.06462100148200989, 0.8229560256004333, -0.11044000089168549, -2.1175360679626465, -0.5444920063018799, -0.4218190014362335, 2.8486549854278564, -1.8424750566482544, -0.323168009519577, 2.147636890411377, -0.5567520260810852, ...
[ -284225.125 ]
[ 118.73412322998047, -52.38594055175781, 116.99263763427734, -27.163724899291992, -42.92727279663086, 80.28219604492188, 20.2959041595459, -18.946353912353516, -38.79104232788086, -30.359373092651367, 46.503292083740234, -42.136680603027344, -46.56901931762695, 4.420450210571289, -58.7847...
[H:7]/[C:3](=[N:10]\[O:13][C:2](=[O:12])[C:1]([H:4])([H:5])[H:6])/[N:11]([H:8])[O:14][H:9]
[ -2.9688830375671387, -0.6299319863319397, 0.07004400342702866, -1.783805012702942, 0.306100994348526, -0.021077999845147133, 1.4308249950408936, -0.934607982635498, -0.06171799823641777, -2.5943620204925537, -1.4901440143585205, -0.5787670016288757, -3.0992588996887207, -1.0673190355300903...
[ -284268.5625 ]
[ -18.08771324157715, 6.580484867095947, -13.972933769226074, -8.38675594329834, 22.133668899536133, 19.05753517150879, -26.55353546142578, -14.974072456359863, 11.313143730163574, -36.05754470825195, 24.390222549438477, 11.441554069519043, 6.377031326293945, 11.956204414367676, -9.6757307...
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4]
[ -1.53793203830719, -0.30560800433158875, 0.020382000133395195, -0.9997730255126953, 1.1314539909362793, -0.1609880030155182, 2.116179943084717, -0.18636399507522583, 0.4941810071468353, 0.03538300096988678, -0.9263790249824524, -0.6797580122947693, -1.0414810180664062, 1.6188139915466309, ...
[ -284339.75 ]
[ -49.57802963256836, 20.094045639038086, 45.00730895996094, 12.22532844543457, -24.292510986328125, 11.129731178283691, -13.672764778137207, 37.251956939697266, -2.2137227058410645, -0.3587108552455902, -13.944982528686523, -15.199854850769043, -1.1300032138824463, -7.913363456726074, -32...
[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]
[ 2.3381059169769287, 0.5612840056419373, -0.01043699961155653, -0.8209139704704285, -1.02155601978302, 0.549481987953186, -2.169990062713623, 0.4683240056037903, -0.40630900859832764, 2.5871169567108154, -1.3257060050964355, -0.41458600759506226, 2.642988920211792, 1.6217750310897827, 0.1...
[ -284285.6875 ]
[ -13.12341594696045, -21.49962043762207, -4.413525104522705, -39.832157135009766, 16.14148712158203, 67.43751525878906, -0.8861877918243408, 55.341224670410156, -13.491878509521484, 2.459318161010742, 25.1568546295166, -1.4891623258590698, 9.205252647399902, -17.949674606323242, -5.772230...
[H+:8].[H:7][C@:2](/[C:1](=[N:11]\[H:6])/[N:10]([H:4])[H:5])([C:3](=[O:14])[O:13][H:9])[O-:12]
[ 1.3192360401153564, 0.15964500606060028, -0.10968700051307678, -0.0007479999912902713, -0.5232669711112976, 0.3687039911746979, -1.2574679851531982, 0.23558899760246277, -0.04400099813938141, 2.046869993209839, -1.6344579458236694, 0.06083599850535393, 2.9649300575256348, -0.44390800595283...
[ -284196.59375 ]
[ -61.76590347290039, 160.1537322998047, 61.63663864135742, -38.29155731201172, -8.644845008850098, -36.92732620239258, -93.61573028564453, 12.881335258483887, -10.024073600769043, -9.482354164123535, -41.33258056640625, -3.7590253353118896, 10.536766052246094, -14.22690486907959, 20.70629...
[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]
[ 2.4462549686431885, 0.28460198640823364, -0.1207370012998581, 0.03758399933576584, 0.6015740036964417, -0.06047999858856201, -1.357023000717163, -0.006041000131517649, -0.03491400182247162, 2.593545913696289, 1.0677069425582886, -0.8826749920845032, 3.1156349182128906, -0.5538179874420166,...
[ -284321.3125 ]
[ 4.00790548324585, 2.0723254680633545, -17.861902236938477, -19.462846755981445, 2.049420118331909, -3.8108291625976562, -22.026050567626953, 11.159687042236328, 25.11505699157715, -4.06374454498291, -6.715983867645264, 9.335319519042969, -1.2776355743408203, 9.293662071228027, 6.93200254...
[H+:4].[H:6][C:2]1([O:12][C:1](=[N:11][N-:10][H:5])[O:14][C:3]([O:13]1)([H:8])[H:9])[H:7]
[ -0.6281030178070068, -0.32618701457977295, 0.04526599869132042, 1.654028058052063, -0.8970469832420349, 0.2938550114631653, 1.1426630020141602, 1.3002450466156006, 0.0948140025138855, -2.220207929611206, 1.1204580068588257, 1.0049569606781006, -3.6954050064086914, -0.017740000039339066, ...
[ -284238 ]
[ -24.858783721923828, -113.6881332397461, -62.18040466308594, 28.180999755859375, -35.12722396850586, -57.8713493347168, -2.16557240486145, 1.5711002349853516, -13.220335960388184, -62.172603607177734, -66.12285614013672, -85.53388214111328, 59.680763244628906, 29.23512077331543, 5.523904...
[H+:9].[H:4][C:1]([H:5])([H:6])[O:12][N:10]([H:7])/[C:2](=[N:11]\[H:8])/[O:13][C-:3]=[O:14]
[ -2.6855039596557617, 0.17125900089740753, 0.18228399753570557, 0.8353580236434937, -0.8639370203018188, -0.16392700374126434, 1.31528902053833, 1.4962550401687622, -0.10542300343513489, -2.519292116165161, 0.45803800225257874, 1.403182029724121, -3.4409499168395996, -0.7341859936714172, ...
[ -284174.53125 ]
[ 11.575053215026855, -71.24085235595703, 35.093997955322266, 15.863533973693848, -13.967323303222656, 78.06177520751953, -111.64598846435547, 45.22138214111328, 76.30400085449219, 0.25608399510383606, -20.05963897705078, -89.6312484741211, 33.501190185546875, 41.529685974121094, 20.979383...
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[N:11][H:6])[N:10]([H:5])[O:12][H:4]
[ -0.8941230177879333, 0.5894410014152527, 0.265610009431839, 0.5891630053520203, 1.0681450366973877, 0.6982920169830322, 2.0393099784851074, -0.3615820109844208, -0.5164080262184143, -2.619961977005005, -1.804669976234436, 0.11123599857091904, -0.1856520026922226, -1.1785919666290283, 0.3...
[ -284297.5 ]
[ 70.89299011230469, 73.09823608398438, 14.524985313415527, -50.604583740234375, -50.8095588684082, 19.600805282592773, -25.16834259033203, 25.23468780517578, -5.454599857330322, 27.851062774658203, 29.104171752929688, -31.027854919433594, -31.027143478393555, 4.804989337921143, 16.8987388...
[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]
[ 1.251399040222168, 1.8429310321807861, 0.09233999997377396, -0.441226989030838, -0.02567099966108799, -0.44374600052833557, 1.4462569952011108, -1.1578329801559448, -0.1215289980173111, 1.7496720552444458, 1.4568239450454712, -0.8202599883079529, 1.7950040102005005, 1.4636069536209106, 0...
[ -284283.59375 ]
[ -21.4699649810791, -61.22222900390625, -22.49062728881836, -59.90216064453125, 135.9730987548828, 92.4771499633789, 12.570189476013184, -46.11015319824219, 45.17575454711914, 11.03530502319336, 27.99610137939453, 10.98955249786377, -15.464970588684082, -1.3282784223556519, -5.45361471176...
[H+:4].[H+:5].[H+:6].[H:7][C:2]1([O:13][N:11]([C+:3]([N:10]([O:12]1)[C-3:1])[O-:14])[H:9])[H:8]
[ -2.1518850326538086, -0.961683988571167, 0.11924300342798233, 1.4228440523147583, -0.8197919726371765, 0.5277799963951111, -0.44273999333381653, 0.7801719903945923, -0.12982000410556793, -1.558769941329956, -1.8646210432052612, 0.9564369916915894, -2.907891035079956, -1.5001180171966553, ...
[ -284173.875 ]
[ 10.877700805664062, -38.06157684326172, 11.321035385131836, 4.670146465301514, 48.609466552734375, 113.07735443115234, -66.08263397216797, 60.0489501953125, 41.372283935546875, -71.55590057373047, 57.592994689941406, -48.78914260864258, 60.87063217163086, 36.671630859375, 78.804618835449...
[H+:4].[H+:5].[H+:8].[H:6]/[C-:1]=[C:2](/[N-:11][O:13][C:3](=[O:14])[H:9])\[N:10]([H:7])[O-:12]
[ 1.2298810482025146, 1.721675992012024, -0.045058999210596085, 0.9898459911346436, 0.33662599325180054, -0.19374899566173553, -2.438889980316162, 0.2268349975347519, 0.07975900173187256, 0.2146030068397522, 2.588994026184082, -0.37953299283981323, 1.3755370378494263, 1.8158420324325562, 1...
[ -284119.84375 ]
[ -25.234607696533203, 131.32308959960938, 82.38041687011719, 59.746612548828125, 79.45158386230469, 36.86945724487305, -46.8168830871582, -152.44143676757812, -36.417301177978516, 89.50061798095703, -67.25942993164062, 21.475177764892578, -14.34963321685791, 1.3835389614105225, -103.50312...
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9]
[ -1.3863229751586914, -0.24672099947929382, 0.10837200284004211, 0.2755880057811737, 1.2924139499664307, 0.3067629933357239, 2.4730939865112305, -1.2141050100326538, -0.3816779851913452, -3.0182809829711914, -1.1076550483703613, -0.27262499928474426, -2.1870009899139404, -0.516103982925415,...
[ -284276.75 ]
[ -44.783023834228516, 16.578174591064453, 17.30083656311035, 48.486534118652344, 90.52899169921875, -37.592010498046875, -74.26702117919922, 53.964988708496094, 24.1677188873291, -15.397218704223633, -2.369431734085083, -23.135181427001953, -42.094425201416016, 14.972007751464844, 95.2101...
[H:4][C:1]([H:5])([H:6])[O:12][C:2](=[O:13])[N:10]([H:7])[C:3](=[O:14])[N:11]([H:8])[H:9]
[ 2.420309066772461, 1.0344380140304565, 0.12143299728631973, 0.8703380227088928, -0.6533719897270203, -0.05741899833083153, -1.6506669521331787, 0.005880000069737434, 0.010452000424265862, 2.247183084487915, 2.078726053237915, 0.0529480017721653, 2.8809010982513428, 0.8101230263710022, 1....
[ -284374.96875 ]
[ 6.724595546722412, -2.9344375133514404, 15.607072830200195, -60.950809478759766, -63.542579650878906, 14.550646781921387, -29.140424728393555, 15.484611511230469, -0.8512736558914185, 16.118925094604492, 24.656631469726562, -8.403402328491211, 11.197190284729004, -0.6774572134017944, 2.3...
[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]
[ 0.7155069708824158, 1.8759980201721191, -0.04507200047373772, -1.6959559917449951, -0.2076060026884079, -0.1499820053577423, 1.4291260242462158, -1.0171229839324951, 0.13970999419689178, 0.49660399556159973, 2.1844539642333984, -1.1234769821166992, 1.6308430433273315, 2.6396260261535645, ...
[ -284176.71875 ]
[ -24.03122901916504, 21.953630447387695, 77.10004425048828, -133.74514770507812, -32.52630615234375, 101.00977325439453, 84.08014678955078, 88.70286560058594, -34.30504608154297, -1.7008942365646362, -21.76447105407715, 38.89258575439453, -58.373844146728516, -73.27642822265625, -20.20658...
[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]
[ -2.534856081008911, -0.7083529829978943, -0.2731890082359314, -0.2118690013885498, 1.435278058052063, 0.23511700332164764, 0.49524998664855957, -0.885558009147644, -0.39413100481033325, -2.526319980621338, -0.09361100196838379, -1.1158150434494019, -3.478878974914551, -0.6700180172920227, ...
[ -284250.3125 ]
[ -10.197667121887207, -7.300680160522461, 39.66273498535156, 18.583288192749023, -20.472454071044922, -13.872742652893066, -97.26678466796875, -20.875930786132812, -40.97859573364258, 1.6681276559829712, 28.858976364135742, -30.049087524414062, -11.580781936645508, 6.661927223205566, 1.51...
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2](=[O:13])[C:1]([H:5])([H:6])[O:12][H:4]
[ -1.0713839530944824, -0.8559219837188721, -0.28134599328041077, -0.7005079984664917, 0.5857130289077759, 0.060006000101566315, 2.09271502494812, -0.52982097864151, 0.02485099993646145, -2.7978570461273193, -0.4271959960460663, 0.407056987285614, -0.5235120058059692, -1.5412189960479736, ...
[ -284341.25 ]
[ 22.979137420654297, 1.1940672397613525, -12.309136390686035, 2.2607250213623047, -30.50406837463379, -1.6985344886779785, 38.56565856933594, -28.137279510498047, -2.4562931060791016, -8.058826446533203, 20.020259857177734, 23.343364715576172, -12.009519577026367, 6.301830291748047, 6.872...
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9]
[ 1.2582420110702515, -0.6132180094718933, 0.02917099930346012, -0.05971900001168251, -0.4057599902153015, 0.9307060241699219, -3.153002977371216, 0.22816799581050873, -0.5480819940567017, 1.5728830099105835, 1.8550950288772583, 0.9126539826393127, 2.7113850116729736, 0.42657798528671265, ...
[ -284255.78125 ]
[ -31.319631576538086, -77.3014907836914, -4.748984336853027, 4.643651485443115, -30.366762161254883, -124.78255462646484, -34.123939514160156, 19.626855850219727, -14.090997695922852, 6.799345970153809, -1.3084266185760498, 12.100738525390625, 4.493268013000488, -14.869271278381348, -2.50...
[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]
[ -1.2314870357513428, -0.15624600648880005, 0.00846800021827221, -0.0482419990003109, 0.4568629860877991, -0.5625789761543274, 1.052443027496338, -0.3744629919528961, -0.017914000898599625, -1.7150230407714844, -2.005460023880005, 0.5660709738731384, -0.394335001707077, -1.8209940195083618,...
[ -284285.3125 ]
[ -46.12223815917969, 87.87577056884766, 99.53209686279297, 0.827308177947998, 33.47539520263672, -50.7029914855957, 117.63731384277344, 36.53995132446289, 45.31093215942383, 23.526479721069336, 53.39296340942383, -98.58012390136719, -38.731021881103516, 16.722131729125977, 0.4689945876598...
[H+:8].[H:5][C:1]([H:6])([C:2](=[O:14])[O:13][H:7])[N:10](/[C-:3]=[N:11]\[H:9])[O:12][H:4]
[ 0.4462150037288666, -0.6810010075569153, 0.35369500517845154, 1.8054620027542114, -0.14967499673366547, -0.02015499956905842, -1.9833840131759644, -0.7725830078125, -0.3955180048942566, -1.0728689432144165, 1.2124069929122925, 1.341025948524475, 0.5312179923057556, -1.6819570064544678, 0...
[ -284252.25 ]
[ -9.954407691955566, 51.27927017211914, 69.11421966552734, -37.61842727661133, 47.96628952026367, -37.10280990600586, -47.98102569580078, 70.47884368896484, -9.243919372558594, 21.8055477142334, 3.4167346954345703, -63.43585968017578, -7.566231727600098, -58.56239318847656, -3.78657555580...
[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]
[ -0.27896401286125183, -0.4373700022697449, -0.03607900068163872, 0.8543180227279663, -1.3747869729995728, 0.25903400778770447, 2.1170260906219482, -0.5647500157356262, 0.03826500102877617, 0.8351500034332275, 1.8984450101852417, -0.4152030050754547, -0.06412100046873093, 0.9941740036010742...
[ -284195.6875 ]
[ -115.45184326171875, -47.35253143310547, 37.041236877441406, -2.9347434043884277, -5.823650360107422, 48.21722412109375, 42.49897766113281, 30.414722442626953, -2.4833760261535645, -57.898521423339844, -11.117181777954102, 19.94521141052246, -20.58255958557129, -35.45487594604492, -110.9...
[H:9][C:3](=[O:14])[O:13][C:2]([H:7])([H:8])[C:1](=[N:11][H:6])[N:10]([H:5])[O:12][H:4]
[ -0.6904140114784241, 0.6690509915351868, -0.016612999141216278, 0.6949359774589539, 0.9819520115852356, 0.42716699838638306, 2.169163942337036, -0.49887600541114807, -0.17308400571346283, -2.4240520000457764, -1.9507410526275635, -0.5534030199050903, -0.4361039996147156, -1.385228991508483...
[ -284246.53125 ]
[ -85.43168640136719, 30.277624130249023, -48.947975158691406, -32.26875686645508, 75.78890228271484, 54.600990295410156, -11.626605033874512, -132.59518432617188, -20.762493133544922, -14.435408592224121, 100.11212921142578, 67.09403228759766, 8.915112495422363, -0.5796542167663574, 11.77...
[H+:4].[H+:9].[H:5][C:1]1([C:2]([N:11]([C:3](=[O:14])[N:10]1[O-:12])[O-:13])([H:7])[H:8])[H:6]
[ 0.7287049889564514, 1.5050519704818726, 0.07808800041675568, -0.7269129753112793, 1.5333460569381714, -0.17397400736808777, 0.025926999747753143, -0.7758319973945618, -0.30174198746681213, 2.7649500370025635, -1.3334619998931885, 0.13870400190353394, 1.3641300201416016, 2.326941967010498, ...
[ -284180.59375 ]
[ 49.893550872802734, 18.9732723236084, 30.836143493652344, -117.39472961425781, 30.409170150756836, -54.85212707519531, -16.848840713500977, 43.15774154663086, 44.86908721923828, -73.54155731201172, 110.31109619140625, 28.080095291137695, -21.154680252075195, -21.78946876525879, 22.483518...
[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]
[ 1.8887369632720947, -1.0252339839935303, -0.5178959965705872, 0.5164639949798584, 0.7215489745140076, 0.13285000622272491, -1.7328310012817383, 0.40125998854637146, -0.23649999499320984, 2.6982760429382324, -0.6690469980239868, 0.1520709991455078, 1.945592999458313, -0.6411539912223816, ...
[ -284248.78125 ]
[ 6.719441890716553, -28.027841567993164, 27.083446502685547, 33.315303802490234, 162.26087951660156, 8.22714900970459, -92.82540893554688, 58.944332122802734, 46.37467575073242, -9.82491397857666, 3.745833158493042, -15.357512474060059, -0.2137015461921692, 13.495640754699707, 4.673882961...
[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]
[ -0.6028500199317932, -0.3838540017604828, -0.09484200179576874, 1.8146640062332153, -0.7757239937782288, 0.28337299823760986, 0.9003159999847412, 1.3239489793777466, 0.23074699938297272, -2.0091969966888428, 0.8338329792022705, 0.8514329791069031, -3.4388580322265625, 0.00950700044631958, ...
[ -284240.53125 ]
[ 202.9737548828125, 28.978546142578125, -28.38673973083496, -48.33248519897461, -10.842326164245605, -17.36764907836914, 5.1726298332214355, -54.88127899169922, 47.2719612121582, -79.16213989257812, -19.83255386352539, -79.818115234375, -39.161067962646484, -30.578676223754883, 18.7019710...
[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]
[ -0.7166690230369568, 0.40887200832366943, 0.024890000000596046, 1.0835219621658325, -0.857429027557373, -0.40856799483299255, 2.103847026824951, -0.08204499632120132, 0.42065200209617615, -3.0260009765625, -1.09524405002594, 0.8407580256462097, -2.4369800090789795, 1.4078340530395508, -0...
[ -284290.78125 ]
[ -19.268962860107422, 62.186927795410156, -32.74396514892578, 38.72526550292969, -9.87971305847168, -20.04833984375, 16.596118927001953, 14.370413780212402, 42.467185974121094, 10.965459823608398, 28.739377975463867, -43.38189697265625, -23.14841651916504, -2.3578925132751465, -7.13319158...
[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]
[ 1.314458966255188, 0.2569110095500946, 0.0627179965376854, 0.032545000314712524, -0.34554100036621094, 0.6212610006332397, -1.318071961402893, 0.2304929941892624, -0.07644599676132202, 2.8306689262390137, -0.578898012638092, -0.9665409922599792, 1.5584540367126465, -1.6791269779205322, -...
[ -284354.40625 ]
[ -9.405128479003906, 31.899988174438477, 0.4844185709953308, -51.15217208862305, -18.026363372802734, 5.973923206329346, -48.54513931274414, -55.773277282714844, -10.994383811950684, 23.390356063842773, 2.7484118938446045, -11.270686149597168, 8.467691421508789, 37.28411102294922, -8.1906...
[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]
[ 3.0298221111297607, -0.1901630014181137, 0.12088999897241592, 0.7592440247535706, 0.06645700335502625, -0.20163099467754364, -1.6683789491653442, 0.04252700135111809, 0.01716100051999092, 3.941037893295288, -0.7621729969978333, -0.332863986492157, 3.5593960285186768, 0.050262998789548874, ...
[ -284302.0625 ]
[ 33.8060302734375, 53.94573211669922, 56.75438690185547, 79.64623260498047, 144.63404846191406, 29.493408203125, -3.2512686252593994, 115.51454162597656, 34.39787673950195, -57.869476318359375, 19.609806060791016, -4.593542098999023, -44.931121826171875, -18.50030517578125, -46.4597167968...
[H+:4].[H:8][C:3]1([C:2]([O:13][N:11](/[C:1](=[N:10]\[O-:12])/[O:14]1)[H:5])([H:6])[H:7])[H:9]
[ 0.6424490213394165, -0.3039569854736328, -0.1477860063314438, -2.1491739749908447, 0.4033049941062927, -0.1633410006761551, -1.6888190507888794, -1.0286680459976196, 0.3977470099925995, 3.7183759212493896, -0.4312349855899811, 1.0581090450286865, 0.6432650089263916, 1.8032430410385132, 0...
[ -284103.4375 ]
[ -50.63630676269531, 2.0661473274230957, 62.1307487487793, -27.467700958251953, -17.675872802734375, -5.525794506072998, 84.02947235107422, 132.2623291015625, 50.9748420715332, -39.445037841796875, 54.861236572265625, -54.85905456542969, 69.17069244384766, 63.525634765625, -2.784219980239...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[O:13][C:2](=[N:10][O:12][C:1]([H:4])([H:5])[H:6])[H:7]
[ -3.7055859565734863, 0.5223429799079895, 0.09472700208425522, -0.36650800704956055, -0.7840870022773743, -0.24578900635242462, 1.5228710174560547, 0.7912989854812622, -0.168286994099617, -3.9907500743865967, 0.7891790270805359, 1.2811919450759888, -3.0009429454803467, 1.3071379661560059, ...
[ -284171.09375 ]
[ 57.693817138671875, 2.9101173877716064, 35.91659927368164, -144.34710693359375, 54.4029541015625, 43.746524810791016, 88.32191467285156, 30.0401554107666, 60.92344284057617, 16.507173538208008, -6.305345058441162, -81.93859100341797, -67.66683959960938, -30.179426193237305, 40.6769676208...
[H:7][C:2](=[C:3]([H:9])[O-:14])[H:8].[H:5][C:1](=[N+:10]=[O:12])[N:11]([H:6])[O:13][H:4]
[ 2.3343520164489746, 0.5824859738349915, -0.05445599928498268, -1.28432297706604, 0.49603599309921265, -0.2937529981136322, -2.5629379749298096, -0.11962199956178665, 0.46305298805236816, 0.6769009828567505, -0.5633599758148193, -0.12572099268436432, 3.288029909133911, 1.2551120519638062, ...
[ -284115.75 ]
[ 39.274009704589844, 67.637939453125, 42.77137756347656, -8.145092010498047, -17.26544761657715, -20.89401626586914, -89.6981430053711, -3.6976070404052734, -58.20486068725586, 36.705387115478516, -118.64160919189453, 8.197184562683105, -65.85311889648438, -23.167789459228516, -29.8034934...
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[C:1](=[O:13])[N:10]([H:5])[O:12][H:4])[H:9]
[ 1.1502530574798584, -0.45460599660873413, 0.016806000843644142, 0.11602500081062317, -0.7072420120239258, 1.0455360412597656, -2.4974470138549805, 0.2070319950580597, -0.7268480062484741, -0.18523399531841278, 1.7377170324325562, -0.02284199930727482, 2.3516149520874023, 0.896386981010437,...
[ -284219.25 ]
[ 16.5699405670166, -193.50807189941406, -55.818180084228516, 3.7646071910858154, -65.86390686035156, -25.326990127563477, -10.967517852783203, -170.06764221191406, -80.22338104248047, 90.15593719482422, 7.610154628753662, 10.063559532165527, 48.29829788208008, 4.303515434265137, -31.79143...
[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]
[ 0.6496859788894653, 0.4598959982395172, 0.1509380042552948, -1.2002309560775757, -0.882839024066925, 0.7370120286941528, -2.033936023712158, -0.1598300039768219, -0.5508729815483093, 2.9775800704956055, -0.9079710245132446, -1.1558599472045898, 2.4304769039154053, 1.2570910453796387, 0.4...
[ -284241.53125 ]
[ 21.391557693481445, -158.31768798828125, -9.188370704650879, -9.929173469543457, 83.48274993896484, -62.495887756347656, -12.901463508605957, -25.34256935119629, 83.6869888305664, -11.513070106506348, -15.521432876586914, -59.39065933227539, -7.527885913848877, -51.554107666015625, -49.3...
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14]
[ 1.17780601978302, 1.299360990524292, 0.7629950046539307, -0.46752500534057617, -0.717244029045105, 0.527616024017334, -1.7083890438079834, -0.11246000230312347, -0.13115300238132477, 2.1338939666748047, 1.1647729873657227, 1.1837719678878784, 1.3810850381851196, 1.9794689416885376, -0.12...
[ -284304.21875 ]
[ 16.53067970275879, -10.947925567626953, -69.93849182128906, -20.31683349609375, 11.461382865905762, 35.80583190917969, 28.933326721191406, -12.665803909301758, 28.099899291992188, 26.229822158813477, 4.752418518066406, 22.188369750976562, -11.319137573242188, -25.49287223815918, 16.05308...
[H+:4].[H+:5].[H+:6].[H:7][C+:3]([N-:10][N:11]([H:8])[H:9])[O:14][C+:2]([O-:13])[O:12][C-3:1]
[ 3.1926310062408447, -0.5763689875602722, 0.21376800537109375, 0.918025016784668, 0.2601909935474396, -0.26915499567985535, -1.4195729494094849, 0.6986730098724365, 0.2674829959869385, 3.467158079147339, 0.8364610075950623, 0.4342080056667328, 3.9855151176452637, -1.4691439867019653, 1.42...
[ -284146.40625 ]
[ 39.5960693359375, 51.50202178955078, -51.14241027832031, 24.991483688354492, -46.7216796875, 78.15185546875, -66.03308868408203, 44.434967041015625, 41.7116813659668, -22.844358444213867, -112.01586151123047, -11.06432056427002, -60.344566345214844, 52.757083892822266, -81.07510375976562...
[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]
[ 1.5024720430374146, -0.35250699520111084, -0.05212600156664848, -0.4246929883956909, 1.1159820556640625, -0.293599009513855, -2.2149159908294678, -0.25819599628448486, 0.488756000995636, 3.3394579887390137, -0.9788060188293457, 0.283488005399704, 2.819499969482422, 0.6919339895248413, 0....
[ -284258.6875 ]
[ 75.90005493164062, 90.55917358398438, -60.30980682373047, 53.842559814453125, -95.40105438232422, -22.127391815185547, -73.72126007080078, -35.606632232666016, -14.819803237915039, 40.6888313293457, -65.33243560791016, 40.75783157348633, 48.338191986083984, -65.97772979736328, -45.647026...
[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]
[ 0.10211999714374542, -0.44299599528312683, -0.4183259904384613, 0.1904280036687851, 1.1496449708938599, -0.8167949914932251, -2.0926859378814697, -0.2902829945087433, -0.02585200034081936, 2.984829902648926, -1.7846699953079224, 0.8583130240440369, 2.8785159587860107, -0.1421390026807785, ...
[ -284229.4375 ]
[ 67.70013427734375, 49.78879165649414, 19.499818801879883, 2.886165142059326, -22.959867477416992, -2.4897806644439697, -77.76008605957031, 62.367881774902344, 163.44703674316406, -62.33673095703125, 53.52826690673828, -49.277774810791016, -40.73263931274414, -79.39700317382812, 71.175674...
[H:8][C:3](=[N:11][O:14][C:2]([H:6])([H:7])[O:13][C:1](=[O:12])[N:10]([H:4])[H:5])[H:9]
[ -1.7022819519042969, -0.10485100001096725, 0.23284900188446045, 0.4081670045852661, 1.252776026725769, 0.11129599809646606, 3.091381072998047, -0.8893849849700928, 0.18460899591445923, -2.384321928024292, -2.2123889923095703, -0.5574480295181274, -1.8831969499588013, -0.709971010684967, ...
[ -284247.78125 ]
[ -4.640090465545654, -24.98286247253418, -103.17237854003906, -72.53104400634766, 45.98576354980469, -55.816017150878906, -117.14209747314453, 35.519859313964844, -53.195167541503906, 14.626221656799316, 125.35552978515625, -39.32917404174805, -1.6928069591522217, -21.866443634033203, 28....
[H+:5].[H+:7].[H:4][C:1](=[C:2]([O-:12])[O:13]/[N:10]=[C-:3]/[N:11]([H:8])[O:14][H:9])[H:6]
[ -3.1737940311431885, -0.713329017162323, 0.06035099923610687, -1.9882080554962158, 0.1933169960975647, -0.019442999735474586, 1.3571230173110962, -0.4117070138454437, 0.03097900003194809, -3.9936559200286865, 0.10597100108861923, 0.47550100088119507, -2.7748959064483643, -1.820690989494323...
[ -284158.34375 ]
[ 11.786216735839844, -22.55874252319336, 1.8576977252960205, 19.029834747314453, -20.144243240356445, -44.71483612060547, -58.49852752685547, -29.47303009033203, -55.545372009277344, 34.329872131347656, -71.4889144897461, -24.69795036315918, -45.79376220703125, 84.18049621582031, -48.1344...
[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]
[ -1.1876579523086548, -0.05032600089907646, 0.08638200163841248, 0.1510310024023056, 0.49724099040031433, 0.5269610285758972, 1.156569004058838, -0.4048669934272766, -0.1394370049238205, -2.896811008453369, 0.48613598942756653, -1.249176025390625, -1.6910929679870605, 1.7180190086364746, ...
[ -284337.9375 ]
[ -95.45939636230469, -68.92109680175781, 34.146331787109375, -23.039806365966797, 5.17116641998291, -67.99778747558594, 147.29220581054688, 50.60848617553711, -6.211419582366943, 61.5131950378418, 10.401911735534668, 46.8171272277832, -21.015094757080078, -25.79131317138672, -29.358419418...
[H+:5].[H:9][C:3](=[O:14])[N:11]([C:2]([H:6])([H:7])/[C:1](=[N:10]/[H:4])/[O-:12])[O:13][H:8]
[ -1.7335660457611084, -0.29015201330184937, -0.24434199929237366, -0.5252509713172913, 0.6953089833259583, 0.36507201194763184, 1.6516120433807373, -0.8030850291252136, 0.2369460016489029, -3.9711830615997314, 0.16975000500679016, -0.15756799280643463, -2.7294180393218994, 1.430574059486389...
[ -284202.6875 ]
[ -19.130502700805664, 170.03369140625, 138.4464874267578, -9.509532928466797, 6.181124210357666, -16.866514205932617, -26.845684051513672, -33.78175735473633, 47.19273376464844, 73.34819030761719, -0.7456644177436829, 47.180477142333984, -32.0950813293457, -62.72755432128906, 88.775268554...
[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]
[ -2.3934879302978516, 0.3771890103816986, 0.11513999849557877, -0.028457000851631165, 0.6963760256767273, -0.09206599742174149, 1.3163009881973267, -0.03650800138711929, -0.08878999948501587, -2.330457925796509, 1.2263729572296143, 0.8254269957542419, -3.2216169834136963, -0.318075001239776...
[ -284270.59375 ]
[ -0.2345980852842331, 48.721309661865234, -52.30836868286133, 4.908275604248047, -69.202392578125, 22.371768951416016, 100.12674713134766, 15.208086013793945, -9.739830017089844, -26.145349502563477, -16.221721649169922, -6.350690841674805, 4.113147258758545, -7.503912448883057, 33.412330...
[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]
[ -2.0917179584503174, 1.4914840459823608, 0.14050599932670593, -0.6246870160102844, -1.4775500297546387, 0.06796400249004364, 2.224339008331299, 0.7479130029678345, 0.12476500123739243, -2.552417039871216, 1.6571600437164307, -0.7349550127983093, -2.3426740169525146, 2.115143060684204, 1....
[ -284193.28125 ]
[ 4.890725612640381, -64.56063079833984, 141.9575653076172, 20.916603088378906, -61.033966064453125, -15.008583068847656, -160.17306518554688, 73.88917541503906, -82.19354248046875, -18.16444969177246, 24.552352905273438, -81.51876068115234, 12.97143268585205, -18.526002883911133, -43.5902...
[H+:5].[H:4][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]
[ -2.149293899536133, -0.5607569813728333, 0.012148000299930573, 0.9500799775123596, -1.133510947227478, 0.6195979714393616, -0.1016559973359108, 0.9557920098304749, -0.020857999101281166, -2.0979690551757812, -0.4783889949321747, 1.176956057548523, -2.2212140560150146, -1.888903021812439, ...
[ -284225.3125 ]
[ -49.19415283203125, -71.61027526855469, 66.45628356933594, 59.764015197753906, 59.61170196533203, -25.760690689086914, -121.01854705810547, 35.90324783325195, -24.1682186126709, -22.1367244720459, -7.596623420715332, -36.99148941040039, -10.624865531921387, 103.5523452758789, 11.28762531...
[H:8]/[C:3](=[N:11]/[O:14][H:9])/[N:10]([H:7])[C:2](=[O:13])[O:12][C:1]([H:4])([H:5])[H:6]
[ 2.9298150539398193, -0.36362600326538086, -0.0334630012512207, 0.6957659721374512, 0.11382800340652466, 0.06848300248384476, -1.6990000009536743, 0.9905830025672913, 0.16712099313735962, 3.869910955429077, 0.14665000140666962, -0.2743000090122223, 2.9852850437164307, -0.678646981716156, ...
[ -284322.1875 ]
[ 27.94328498840332, 6.748300075531006, 17.36030387878418, -46.95356369018555, -1.3602280616760254, -14.952492713928223, -6.231350898742676, -7.986758232116699, 0.735768735408783, -7.474729061126709, -4.041690826416016, -2.1384682655334473, -1.3820282220840454, -2.8271420001983643, -7.4331...
[H:9][C:3](=[O:14])[N:11]([H:8])[N:10]([H:7])[C:2]([H:5])([H:6])[C:1](=[O:13])[O:12][H:4]
[ 1.5692689418792725, -0.12226899713277817, -0.018492000177502632, 0.8217440247535706, 1.1924769878387451, 0.046192001551389694, -2.1409130096435547, -0.48300701379776, -0.4114280045032501, 0.03487800061702728, -0.7964270114898682, 1.1127829551696777, 0.8170490264892578, 1.8610620498657227, ...
[ -284253.84375 ]
[ 36.041996002197266, -58.56930923461914, -86.00865936279297, -24.946544647216797, 52.337432861328125, 3.6696465015411377, 151.96197509765625, -73.6415023803711, 59.445472717285156, 51.76011276245117, -13.504199981689453, -40.54326248168945, 25.26101303100586, -34.697662353515625, 63.12714...
[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]
[ 1.76042902469635, -0.22704899311065674, 0.015530000440776348, -0.6541039943695068, 0.19891400635242462, 0.07368499785661697, -1.8462640047073364, -0.7135000228881836, 0.2724109888076782, 2.7015199661254883, 1.616297960281372, -0.07480400055646896, 1.030107021331787, 1.6105270385742188, 0...
[ -284347.03125 ]
[ -11.084041595458984, -21.778240203857422, -18.365177154541016, -29.980083465576172, -71.03121185302734, 40.095489501953125, -20.611085891723633, -31.671710968017578, -5.432424068450928, -0.6900672316551208, -17.85932731628418, 1.027277946472168, -0.7464470863342285, 3.2082340717315674, 6...
[H+:9].[H:7][C:3](=[N:10][O:13]/[C:2](=[N:11]\[O-:14])/[O:12][C:1]([H:4])([H:5])[H:6])[H:8]
[ -2.6440200805664062, -0.5859450101852417, 0.4659630060195923, -0.5125100016593933, -0.17241699993610382, -0.40522998571395874, 3.056588888168335, -0.49215400218963623, 0.2808470129966736, -2.2408359050750732, 0.0814019963145256, 1.4425749778747559, -2.935128927230835, 0.17895500361919403, ...
[ -284136.4375 ]
[ 9.454222679138184, 10.118183135986328, 6.420771598815918, 53.3354606628418, 67.8318862915039, 25.182113647460938, -140.00474548339844, -24.726011276245117, 163.7252197265625, -31.666954040527344, -47.704429626464844, -62.74664306640625, -20.975566864013672, -38.432342529296875, 61.859405...
[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]
[ 0.5983650088310242, 1.9131289720535278, 0.3625600039958954, 1.0403590202331543, 0.5017939805984497, -0.020173000171780586, -2.3763489723205566, -0.07547300308942795, -0.3421579897403717, 0.21737299859523773, 1.8682730197906494, 1.3721740245819092, 1.5343719720840454, 2.6059670448303223, ...
[ -284213.71875 ]
[ 38.400630950927734, 47.18467712402344, -79.4308853149414, -20.392492294311523, -10.682039260864258, 27.35770606994629, -0.7067054510116577, -55.68245315551758, 62.29682159423828, 20.123401641845703, 8.88331413269043, 16.127328872680664, -56.317108154296875, -28.684598922729492, 43.623233...
[H:4][C:1]([H:5])([H:6])[N:10]([C:2]([H:7])([H:8])[C:3](=[O:13])[O:12][H:9])[N:11]=[O:14]
[ 1.2381370067596436, 1.2419660091400146, 0.791815996170044, -0.5060740113258362, 0.44158801436424255, -0.9423630237579346, -1.515781044960022, -0.12947200238704681, 0.09935200214385986, 1.6427199840545654, 2.2211320400238037, 0.47862398624420166, 1.879220962524414, 0.657010018825531, 1.29...
[ -284301.125 ]
[ -63.10802459716797, 49.05519104003906, -69.15003204345703, -5.304159641265869, -16.154762268066406, 24.73212242126465, 6.330191135406494, -26.989606857299805, 32.769554138183594, 1.6071301698684692, -14.022095680236816, 8.203681945800781, 59.566436767578125, -36.15481185913086, 36.777935...
[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]
[ 2.373753070831299, -0.5248140096664429, 0.029315000399947166, 0.10324600338935852, -0.4236760139465332, -0.20642100274562836, -0.016282999888062477, 1.690263032913208, -0.18946799635887146, 3.0611679553985596, -1.5450149774551392, 0.7366089820861816, 2.728529930114746, -0.3151949942111969,...
[ -284136.625 ]
[ 86.79183197021484, -40.25416946411133, 17.24444580078125, -30.99186134338379, -119.65636444091797, 14.197526931762695, -55.183650970458984, 19.100107192993164, 147.69699096679688, -26.793027877807617, 79.1630630493164, -66.10746002197266, -20.020977020263672, -14.235051155090332, 101.147...
[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]
[ -0.8734239935874939, 1.8855650424957275, 0.08680400252342224, -0.9284589886665344, 0.4034239947795868, -0.08905500173568726, 2.476619005203247, 0.1953209936618805, -0.13011999428272247, -0.695813000202179, 2.193228006362915, 1.093822956085205, -0.21587100625038147, 2.4302821159362793, -0...
[ -284233.28125 ]
[ -49.79703903198242, 57.37514114379883, -31.870702743530273, 66.72233581542969, -42.087520599365234, 41.77915573120117, -47.69516372680664, -260.8196105957031, 76.64595031738281, 18.165834426879883, -8.201371192932129, 18.026493072509766, 12.908635139465332, -12.489997863769531, 2.6616773...