data/bde_charges/test.csv

smiles,bde,charge
CC,"[90.6656378650109, 99.8354268819912, None, None, None, None, None]","[-0.390116, -0.390116, 0.130039, 0.130036, 0.130041, 0.130041, 0.130039, 0.130036]"
NC1=NC(=O)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 106.039608365049, None, None, None, 111.997178811024]","[-0.51446, 0.448148, -0.294511, 0.232158, -0.29312, -0.369572, 0.30253, -0.307261, -0.36848, 0.281949, 0.257407, 0.188333, 0.184652, 0.252225]"
O=CO,"[None, 111.502701719006, 99.217330517009, 113.347578179003]","[-0.304205, 0.245221, -0.38588, 0.109899, 0.334965]"
NC(=O)c1ccccc1O,"[None, None, 107.42703076397, None, None, None, None, None, 121.925626208997, None, None, None, 108.065834926034, 112.476595687027, 110.705137780005, 113.670745314008, 92.0097621430148]","[-0.495849, 0.41253, -0.454042, -0.038481, -0.160419, -0.203513, -0.110854, -0.216228, 0.231047, -0.430392, 0.264399, 0.253662, 0.130219, 0.143218, 0.14726, 0.15427, 0.373173]"
CON,"[56.2863022820347, 56.2009610580362, None, None, None, 82.2112091080346, None]","[-0.185692, -0.28158, -0.390716, 0.122952, 0.128976, 0.122822, 0.241643, 0.241594]"
CCOC(=O)[C@](C)(O)CC,"[90.7836095570073, None, 102.04488607104, None, None, None, None, None, 91.6420418689801, 101.56233165001, None, None, 96.4851563310228, None, 101.474480390017, None, None, 108.82010074402, 98.6249620210422, None, 100.63612836603, None, None]","[-0.406354, -0.103795, -0.268394, 0.320298, -0.358297, 0.131676, -0.411309, -0.479546, -0.235216, -0.443326, 0.145961, 0.142457, 0.145762, 0.145885, 0.145899, 0.146167, 0.149016, 0.154701, 0.343274, 0.147636, 0.145846, 0.161778, 0.136471, 0.143408]"
C[C@H](O)CN,"[None, None, None, 90.6957582969972, 101.123075350013, None, None, None, 105.550151345, 93.2384247649982, None, 99.2185855350059, None]","[-0.420725, 0.105792, -0.484318, -0.196597, -0.594083, 0.137001, 0.126871, 0.151083, 0.094916, 0.332234, 0.146494, 0.122054, 0.240596, 0.23868]"
COc1cc(O)cc(O)c1,"[69.7099748099938, 102.388133494029, None, None, 113.151167862036, None, None, None, None, None, 96.9639456980268, None, None, 115.160451680028, 89.5900874390244, 114.563063112038, None, None]","[-0.295714, -0.279475, 0.287977, -0.305508, 0.232273, -0.426847, -0.283051, 0.24205, -0.427416, -0.298001, 0.151495, 0.153289, 0.151498, 0.160633, 0.324143, 0.142863, 0.324154, 0.145639]"
Cc1ccccc1CN,"[101.256107257998, None, None, None, None, None, 93.3231384800161, 74.9063768390363, None, 89.3372013120208, None, None, 110.63234673601, 111.090428306031, 111.140629026011, 110.548888039007, 78.0138014070025, None, 99.0667283570326, None]","[-0.490029, 0.087398, -0.159815, -0.154279, -0.15828, -0.160264, 0.048319, -0.271492, -0.504768, 0.139422, 0.17302, 0.141534, 0.132474, 0.140312, 0.140946, 0.142683, 0.158286, 0.147969, 0.220105, 0.226458]"
C[C@]1(CO)CO1,"[None, None, 94.600119295038, None, None, None, 98.1053845690342, None, None, 90.5853167130442, None, 104.099978046059, 102.878845532039, None]","[-0.427428, 0.054718, -0.016443, -0.466158, -0.036927, -0.341267, 0.142565, 0.160463, 0.142859, 0.122471, 0.113518, 0.324962, 0.115686, 0.110981]"
C1=Cc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.132591938019, 114.209775545038, 111.407320351015, 111.05842534704, 111.194594800017, 110.97747668603, 79.7808667510355, None]","[-0.177922, -0.176847, 0.135577, -0.210995, -0.133868, -0.143401, -0.195575, -0.00979, -0.230165, 0.145547, 0.138648, 0.136266, 0.13943, 0.139212, 0.138609, 0.152635, 0.152638]"
C[C@H](O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, 101.780077272995, None, None, None, 104.404319911004, 110.959278925005, 110.955513871015, 111.297506276007, None, None]","[-0.392293, 0.013215, -0.462152, 0.03036, -0.197938, -0.129674, -0.154686, -0.136486, -0.186988, 0.145517, 0.137161, 0.146424, 0.123492, 0.314331, 0.176219, 0.143354, 0.142753, 0.141774, 0.145618]"
NCCc1ccn[nH]1,"[90.1247251069943, 73.9105200559824, 113.158697969981, None, None, None, None, None, 99.1608547070089, None, 92.0580803359998, None, 87.8110994240215, None, 118.730350381003, 115.001064394002, 109.017138570022]","[-0.603799, -0.177564, -0.319765, 0.143534, -0.238471, -0.104841, -0.243607, -0.100291, 0.241838, 0.244195, 0.132456, 0.163529, 0.150943, 0.162713, 0.135122, 0.135277, 0.278731]"
OCC1CCC(CO)CC1,"[95.3211271360011, 85.2489801769983, None, None, None, None, None, None, None, None, 103.326259449015, 94.1589804680104, None, 96.4625660070085, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.46939, -0.109834, -0.100882, -0.320159, -0.296131, -0.100882, -0.109834, -0.46939, -0.320159, -0.296131, 0.31179, 0.117386, 0.123528, 0.139368, 0.15065, 0.143341, 0.167348, 0.142983, 0.139368, 0.117386, 0.123528, 0.31179, 0.15065, 0.143341, 0.167348, 0.142983]"
O=COO,"[None, 82.5833219450226, 49.9660316339762, None, None]","[-0.34035, 0.242144, -0.090744, -0.301671, 0.13895, 0.351671]"
O=C1CCC(=O)O1,"[None, None, None, None, None, None, None, 93.2741927780327, None, None, None]","[-0.243983, 0.289037, -0.29834, -0.298385, 0.289145, -0.244036, -0.185226, 0.172974, 0.172923, 0.172971, 0.172919]"
c1ccoc1,"[None, None, None, None, None, 118.415968371994, None, 117.989262252002, None]","[-0.197622, -0.197615, 0.005417, -0.222382, 0.005404, 0.145612, 0.145611, 0.157787, 0.157788]"
COCCC#N,"[86.3057053330056, 86.724881345053, 80.2552635550148, None, None, 96.153831579039, None, None, 94.6647527220175, None, 93.1273556719754, None]","[-0.248916, -0.303008, -0.082774, -0.209429, -0.219833, 0.028337, 0.145395, 0.131779, 0.131763, 0.136303, 0.136295, 0.177038, 0.177048]"
CCCCCCCO,"[89.1395359769848, 87.4082386459685, 87.855652563016, 86.3571610709827, 87.7778414469985, 85.4679808179804, 94.7375437660121, 100.06070261302, None, None, 96.9852810040086, None, 97.2387946400106, None, 96.8729568930068, None, 95.7390481299804, None, 97.1565909610041, None, 93.1788114100238, None, 103.394030421022]","[-0.425842, -0.23485, -0.272785, -0.277263, -0.304966, -0.224022, -0.091638, -0.4679, 0.135034, 0.140778, 0.135027, 0.129156, 0.129156, 0.134127, 0.134121, 0.139868, 0.139874, 0.136804, 0.136818, 0.137821, 0.137841, 0.111322, 0.111328, 0.31019]"
CCCNCCN,"[89.3836369780819, 82.0474292590558, 82.5808119090646, 84.5875856910631, 75.0870994310794, 87.7740763930793, 100.153573945071, None, None, 97.2180868430985, None, 91.8943004870923, None, 92.7000220430912, 90.1742983180832, None, 90.4798952010964, None, 100.631735803076, None]","[-0.433058, -0.241752, -0.155579, -0.37788, -0.187868, -0.177031, -0.524965, 0.143825, 0.136919, 0.135107, 0.121159, 0.138448, 0.131714, 0.112433, 0.209052, 0.113942, 0.134511, 0.134014, 0.135612, 0.234383, 0.217015]"
C=COCCCC,"[None, 103.048900470966, 67.7195162619898, 88.672041771988, 88.5823079849649, 89.1464385759674, None, None, 108.444850362004, 96.3182389370162, None, 98.3438379890029, None, 96.9582981170054, None, 100.318608812011, None, None]","[-0.392013, 0.06746, -0.262456, -0.120782, -0.260452, -0.251682, -0.428248, 0.131375, 0.143499, 0.135662, 0.137728, 0.137823, 0.140906, 0.140933, 0.130194, 0.130183, 0.138597, 0.138582, 0.142691]"
CC(=O)CO,"[88.6858469699888, None, 83.1380399009775, 91.7292656200096, 95.0450231759848, None, None, 78.6726858570154, None, 105.89967385801]","[-0.452611, 0.26012, -0.327066, -0.091116, -0.477276, 0.149984, 0.163765, 0.169862, 0.132484, 0.136736, 0.335117]"
NC(=O)N(CO)CO,"[102.204900866028, None, None, None, 94.5455260119975, None, None, 111.276170970025, None, 95.4786318949958, None, 112.849963542011, None, None, None]","[-0.515831, 0.374471, -0.411925, -0.190078, -0.04214, -0.492407, -0.067012, -0.481025, 0.276805, 0.257688, 0.137072, 0.175306, 0.340712, 0.136108, 0.173428, 0.328828]"
C1COC2(CCCC2)OC1,"[None, None, None, None, None, None, None, None, None, None, None, 99.4388411940205, None, 93.2076768240223, None, 97.1390207090128, None, 94.9132462859965, None, None, None, None, None, None, None]","[-0.232425, -0.146131, -0.29962, 0.336117, -0.36845, -0.244994, -0.264934, -0.288718, -0.309843, -0.151343, 0.139527, 0.133717, 0.136117, 0.143313, 0.163004, 0.14377, 0.137125, 0.135055, 0.140609, 0.132388, 0.143898, 0.149161, 0.129847, 0.142808]"
C1CCC2(CC1)NN2,"[None, None, None, None, None, None, None, None, None, 97.7238590969987, None, 97.7621371460091, None, 96.8905271449981, None, None, None, None, None, 85.0682575849909, None]","[-0.283353, -0.270301, -0.299671, 0.136263, -0.276313, -0.283881, -0.323051, -0.321488, 0.144625, 0.144471, 0.143427, 0.14978, 0.152578, 0.148595, 0.134627, 0.153683, 0.140743, 0.158182, 0.224856, 0.226226]"
c1cc2cc[nH]cc-2c1,"[None, None, None, None, None, None, None, None, None, None, 113.806287258022, 116.087282473006, 112.346073814999, 114.283194097995, 74.2788678390155, 112.01286653602, 116.313813222005]","[-0.102243, -0.272098, 0.082214, -0.249241, -0.021018, -0.243994, -0.011763, 0.060931, -0.326436, 0.128668, 0.126203, 0.136782, 0.157657, 0.248331, 0.158482, 0.127524]"
C1=NCN=C2C=NN=C12,"[None, None, None, None, None, None, None, None, None, None, 103.084668484018, 57.6912949330188, None, 112.871298848029]","[-0.098448, -0.165954, -0.081674, -0.107463, -0.016526, -0.097744, -0.085306, -0.078196, 0.035594, 0.167353, 0.180866, 0.180849, 0.16665]"
c1ccc2cnnc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.283709366039, 108.358254120044, 107.122061390027, 114.18467518503, 109.770149370011, 108.154313695024]","[-0.101562, -0.146724, -0.087245, 0.011957, -0.157701, -0.122211, -0.144543, 0.116903, -0.181493, -0.11395, 0.157978, 0.150244, 0.15852, 0.140596, 0.166748, 0.152482]"
C1C[C@@H]2CCO[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 92.6291135260206, None, 95.6788072660255, None, None, 96.0358598870158, None, 89.2851180650096, None, None, 95.9298108659982, None, 100.39955747302, None]","[-0.297892, -0.33295, -0.030181, -0.318304, -0.125698, -0.324197, 0.09571, -0.325676, -0.363265, 0.143068, 0.150108, 0.147761, 0.149879, 0.135725, 0.146118, 0.149162, 0.123054, 0.132471, 0.137709, 0.152557, 0.147407, 0.153306, 0.154129]"
C1C[C@@H]2CC[C@H](CN1)C2,"[None, None, None, None, None, None, None, None, None, None, 90.946134388025, None, 96.6050105500413, None, None, 94.2825997410193, None, 94.2054161340358, None, None, 89.3585366180383, None, 93.491938401018, 97.3542562960401, None]","[-0.246463, -0.28961, -0.071437, -0.241377, -0.326872, 0.011346, -0.305687, -0.361644, -0.345307, 0.149555, 0.138543, 0.138834, 0.143522, 0.126077, 0.135561, 0.125074, 0.144137, 0.140343, 0.126946, 0.149441, 0.148978, 0.204486, 0.154244, 0.151313]"
C1CCC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 93.9029567960504, None, 93.8803664720361, None, 96.6702714860192, None, 94.7689192160399, None, None, 107.229365429041, None, None, 94.7965296120415, None, 96.6683889590239, None]","[-0.241378, -0.301075, -0.27962, -0.307216, -0.127156, -0.29353, -0.134824, -0.275848, -0.3302, 0.137312, 0.145654, 0.151013, 0.140227, 0.150191, 0.137918, 0.147752, 0.147026, 0.138199, 0.135663, 0.135292, 0.142537, 0.145559, 0.141511, 0.150046, 0.144947]"
c1cccnccncc1,"[None, None, None, None, None, None, None, None, None, None, 89.003994033006, None, 90.9988451439989, 74.3453837930259, 84.8480019260119, None, None, None]","[-0.106779, -0.106699, -0.156391, -0.095001, -0.198916, -0.073938, -0.073859, -0.198908, -0.095029, -0.156305, 0.143857, 0.143863, 0.158698, 0.185317, 0.143039, 0.143042, 0.185304, 0.158704]"
Cc1ccc(O)c(O)c1,"[103.331279521038, None, None, None, 113.822602492017, None, 114.032818007021, None, None, 88.9337130249337, None, None, 111.975215996044, 111.626320992033, 77.5055191170373, 78.3614413930165, 111.803906039048]","[-0.476373, 0.122883, -0.21789, -0.181921, 0.184622, -0.487538, 0.181252, -0.435042, -0.232023, 0.13505, 0.154672, 0.154504, 0.138651, 0.136314, 0.330882, 0.341891, 0.150066]"
CCC[C@H](N)C(=O)O,"[88.9594408940115, 88.4969667609663, None, None, None, None, 110.681292437993, 100.83755875502, None, None, 96.6765465760033, None, 97.2946429410123, None, None, 100.538236961991, None, None]","[-0.427425, -0.261642, -0.345487, -0.039587, -0.629751, 0.310099, -0.316042, -0.381527, 0.147301, 0.1345, 0.144768, 0.159658, 0.13342, 0.179287, 0.15691, 0.163492, 0.254593, 0.250927, 0.366506]"
C1=CC2C=CC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 104.763255058954, None, None, None, None, None, None, None]","[-0.177196, -0.177177, -0.058105, -0.177164, -0.177323, -0.057711, -0.276121, -0.275923, 0.136066, 0.136061, 0.133901, 0.136053, 0.136049, 0.133921, 0.141159, 0.141165, 0.141167, 0.141176]"
C/C=C/[C@H]1CCC[C@@H](C)N1,"[101.41235699896, None, None, None, None, None, None, None, None, None, 86.9997302870012, None, None, 106.290611965021, 108.073365034015, None, 99.2681587460234, None, 97.4063395430156, None, 99.15646214402, None, None, 100.821871030024, None, None, 95.5470303760015]","[-0.433333, -0.054853, -0.237707, -0.035619, -0.28898, -0.252582, -0.277399, -0.0266, -0.446905, -0.375944, 0.136569, 0.143236, 0.144057, 0.126423, 0.143516, 0.129546, 0.142636, 0.148359, 0.142526, 0.1402, 0.143237, 0.138375, 0.122401, 0.135872, 0.135253, 0.148131, 0.209584]"
O=C(O)CCCO,"[None, 109.30391018294, 92.5625975720102, 84.1571145170085, 84.6572391900299, 93.6619933399454, 109.691083236032, 88.8740996700129, None, 96.5843027530222, None, 88.289261282027, None, 104.635870732026]","[-0.316589, 0.337789, -0.392171, -0.341176, -0.338174, -0.074704, -0.52123, 0.366881, 0.169162, 0.16116, 0.188692, 0.150865, 0.141171, 0.133974, 0.334351]"
Nc1ncnc(N)n1,"[115.211279909006, None, None, None, None, None, None, None, 111.097958414012, None, 105.327385650028, None, None]","[-0.504961, 0.393735, -0.328341, 0.04455, -0.328306, 0.393666, -0.504947, -0.36074, 0.265219, 0.261351, 0.142217, 0.2652, 0.261358]"
CC1=CC=CC(C)(C)[C@@H]1C,"[102.782209145962, None, None, None, None, 64.4470568270123, None, None, None, None, 80.7522506830085, None, None, 110.216308269026, 109.465179995996, 109.40305660501, None, None, None, None, None, None, None, 99.597600971012, None, None]","[-0.442048, -0.057591, -0.094977, -0.114245, -0.255091, 0.097194, -0.43875, -0.492479, -0.139823, -0.465417, 0.137037, 0.156291, 0.140932, 0.130069, 0.133304, 0.143588, 0.143223, 0.1456, 0.166207, 0.153505, 0.159773, 0.165259, 0.163044, 0.172716, 0.13866, 0.15402]"
CC(C)=CC(=O)N(C)C,"[None, None, None, 95.7911313769916, None, 88.0313550830361, 88.6061533270117, None, 86.6960159310189, None, None, None, None, None, 105.504343188009, 90.6976408240103, None, None, None, None, None]","[-0.43676, 0.128488, -0.437817, -0.330424, 0.34214, -0.421235, -0.146878, -0.349107, -0.375849, 0.162097, 0.169198, 0.131516, 0.154052, 0.132726, 0.151735, 0.171896, 0.181968, 0.14871, 0.141724, 0.149261, 0.162441, 0.170119]"
O=CC[C@H](O)[C@H](O)CO,"[None, 83.5998865250599, None, None, None, None, None, 95.9856591669998, 88.1110487260489, 89.2386823990198, None, None, 105.280949984038, None, 106.419878819016, 89.3409663660113, None, 104.043502236023]","[-0.27007, 0.10444, -0.298188, 0.023322, -0.477844, 0.031787, -0.506778, -0.134529, -0.495755, 0.120303, 0.158889, 0.167478, 0.151014, 0.335974, 0.135828, 0.340206, 0.135396, 0.152274, 0.326252]"
C=C1C=CC=CC=C1,"[None, None, None, None, None, None, None, None, 112.027299243019, None, None, 106.332027559024, 107.419500656025, None, None, None]","[-0.343073, 0.20063, -0.191696, -0.131168, -0.139846, -0.139974, -0.131217, -0.191623, 0.120992, 0.121012, 0.133727, 0.137517, 0.141735, 0.141732, 0.137498, 0.133753]"
CC1(C)C(=O)CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.026817127034, None, None, None, None, None, 89.6258554520411, None, 97.1101552950143, None, None, None]","[-0.463823, -0.05187, -0.427597, 0.23058, -0.2696, -0.336586, -0.299725, -0.336455, 0.230532, -0.269605, 0.17391, 0.14735, 0.173936, 0.162496, 0.162476, 0.156363, 0.165134, 0.175222, 0.177053, 0.159863, 0.165137, 0.175208]"
NC[C@H](O)C(=O)O,"[92.4402333170337, None, None, None, None, 112.763994809014, 100.152946436037, None, 93.5785346430134, None, None, 105.09018724802, None]","[-0.600823, -0.201348, 0.04372, -0.523344, 0.30876, -0.32098, -0.379336, 0.247761, 0.25093, 0.155855, 0.162707, 0.139586, 0.354015, 0.362497]"
CCC(=O)C(C)C,"[84.2273955249737, 82.9522972369827, None, 81.6113105039798, 79.0931168869527, None, 100.543257034014, None, None, 89.1903642059992, None, 85.9141397169955, None, None, None, None, None, None]","[-0.410271, -0.305302, 0.242392, -0.304331, -0.151445, -0.42594, -0.417984, 0.151827, 0.145353, 0.138822, 0.159996, 0.148197, 0.135205, 0.137479, 0.149818, 0.161276, 0.142841, 0.161493, 0.140572]"
CC1CCC(=O)CC1,"[88.938105587994, None, None, None, None, None, None, None, 100.272173146057, None, None, 95.826899389937, None, None, None, None, None, None, None, None]","[-0.426148, -0.139446, -0.30405, -0.306328, 0.243277, -0.284029, -0.30632, -0.304086, 0.145522, 0.143473, 0.145533, 0.136152, 0.163788, 0.149398, 0.159823, 0.155208, 0.159822, 0.155213, 0.1494, 0.163798]"
CC(=O)C(O)(O)C(=O)O,"[92.4565485511352, None, None, 80.8645747941529, None, None, None, 110.218190796093, 94.219848841249, None, None, None, None, None]","[-0.48195, 0.278597, -0.299242, 0.173817, -0.475338, -0.437881, 0.312912, -0.316477, -0.366705, 0.164986, 0.186874, 0.186946, 0.356584, 0.351342, 0.365537]"
CNC(N)=O,"[None, 95.6932399729891, 99.4413512300141, None, 93.4567978969997, None, None, 101.960799865002, None, None]","[-0.296765, -0.396589, 0.454837, -0.546129, -0.406498, 0.166758, 0.148856, 0.135869, 0.234692, 0.261439, 0.243531]"
CCN(C=O)CC,"[82.5356312609646, 93.6569732679937, 95.4980846739824, None, None, None, 100.299156032989, None, None, 91.2567513429898, None, 92.8518792209932, None, None, None, None, None]","[-0.359024, -0.244228, -0.113946, 0.17618, -0.382743, -0.207632, -0.399691, 0.140318, 0.134678, 0.140909, 0.148146, 0.146817, 0.08414, 0.168973, 0.133949, 0.167259, 0.126025, 0.13987]"
CNNc1ccccc1,"[64.1747179210221, 56.2210413459855, 82.4201696049708, None, None, None, None, None, None, 92.4452533890211, None, None, 74.9477924330031, 73.4562035400237, 111.485131467033, 110.669369767024, 112.051144585031, None, None]","[-0.281289, -0.312385, -0.310901, 0.268253, -0.22128, -0.118617, -0.184908, -0.145359, -0.255368, 0.116761, 0.150813, 0.135258, 0.221739, 0.221305, 0.166309, 0.137311, 0.136344, 0.136802, 0.139212]"
CCCCCC(C)(C)O,"[89.2706853580104, 87.4734995819821, 86.4826628709869, 88.0219424479886, 83.5126627739947, 85.4234276790216, None, 96.4650760430022, 100.093960590007, None, None, 96.8189911190004, None, 97.2287544960359, None, 94.9151288130274, None, 97.1992615730034, None, None, None, None, None, None, None, 104.180299197999]","[-0.427116, -0.232763, -0.284437, -0.281367, -0.357026, 0.180762, -0.428425, -0.45206, -0.461483, 0.134778, 0.134752, 0.141096, 0.128898, 0.130425, 0.135843, 0.134105, 0.163311, 0.146046, 0.146796, 0.150465, 0.142095, 0.134033, 0.158619, 0.141827, 0.161696, 0.149573, 0.309554]"
CC(C)(N)CC(=O)O,"[82.3636937950063, None, 85.5677547490139, 76.9294658549936, 95.1931153000033, None, 110.440956490994, None, None, None, None, None, None, 99.0667283569969, None, 93.4718581129974, None, 111.629458536989]","[-0.454749, 0.101304, -0.431522, -0.540798, -0.364709, 0.364556, -0.33353, -0.410361, 0.154587, 0.173946, 0.136303, 0.171279, 0.136739, 0.133794, 0.230753, 0.227003, 0.173813, 0.198246, 0.333347]"
CC(=O)CC(=O)CC(C)=O,"[86.4004591919804, None, 78.5032584270152, 79.9126436409525, None, None, None, None, None, 95.213195588024, None, None, 90.0701318240252, None, None, None, None, None, None]","[-0.45651, 0.264422, -0.314028, -0.36111, 0.246897, -0.274945, -0.361273, 0.264604, -0.456597, -0.314125, 0.15642, 0.182463, 0.157455, 0.197579, 0.18739, 0.197492, 0.187446, 0.182517, 0.157467, 0.156437]"
CC/C=N/O,"[75.7058233049976, 99.5524203229834, None, 62.7339572570035, 100.575887502003, None, None, 83.2390688500078, None, 103.546515108012, 82.4565651270037]","[-0.419674, -0.247683, -0.03701, -0.083223, -0.368573, 0.138031, 0.146186, 0.142015, 0.141372, 0.136462, 0.121675, 0.330421]"
CCCOC(C)C,"[90.1617481380079, 84.7074399100101, 86.0013634680249, 86.2442094510182, 85.4127600260129, None, 100.009874384041, None, None, 98.3570156779696, None, 92.9089825400274, None, 93.0357393580284, None, None, None, None, None, None]","[-0.439261, -0.230289, -0.09751, -0.295596, 0.027089, -0.432244, -0.408253, 0.13506, 0.144652, 0.135538, 0.132439, 0.13502, 0.117361, 0.113131, 0.110544, 0.145545, 0.140999, 0.149894, 0.129716, 0.142066, 0.144098]"
C=C(C)COCC(=C)C,"[None, 100.453523247027, 94.6164345290325, 73.6400636770232, None, None, None, None, 110.521277643041, None, 88.6965146230332, None, None, 81.9595779990279, None, None, None, None, None, None, None, None]","[-0.30263, 0.114154, -0.464374, -0.188345, -0.29752, -0.137268, 0.022339, -0.284778, -0.418245, 0.120497, 0.118599, 0.135969, 0.175328, 0.142057, 0.176137, 0.115972, 0.142029, 0.141249, 0.125562, 0.122322, 0.154728, 0.150047, 0.136167]"
C=CC#CC,"[None, 136.677107780975, None, 125.151649978003, None, None, None, 86.9658448009975, None, None]","[-0.278364, -0.16143, -0.021034, 0.048396, -0.500058, 0.137011, 0.134088, 0.142808, 0.166521, 0.165604, 0.166458]"
C1CCC2(C1)CNC2,"[None, None, None, None, None, None, None, None, None, 94.7927645580153, None, None, None, 94.0341061770046, None, None, None, 93.7285092939914, None, 93.0878226050039, None, None]","[-0.248772, -0.267605, -0.340787, 0.030732, -0.310053, -0.132842, -0.381994, -0.15301, 0.140737, 0.129916, 0.13682, 0.139141, 0.144264, 0.166094, 0.134051, 0.14507, 0.11243, 0.120898, 0.204727, 0.113915, 0.116268]"
O[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, 108.264755278995, None, 99.7136901360043, None, 98.149937707993, None, 98.646297327024, None, 95.5991136230127, None]","[-0.471126, 0.182428, -0.289949, -0.274607, -0.272306, -0.1286, -0.325017, 0.314634, 0.120733, 0.147466, 0.143392, 0.159458, 0.140496, 0.136995, 0.140033, 0.136483, 0.139486]"
CCC1OCCCCCO1,"[90.6668928830523, None, None, None, None, None, None, None, None, None, 100.224482462034, None, None, 98.4687122800443, None, 94.4137491220449, None, None, None, None, 96.7531026740241, None, None, None, None, None]","[-0.416068, -0.240408, 0.152069, -0.298065, -0.19604, -0.260025, -0.272826, -0.278417, -0.123064, -0.327207, 0.144092, 0.140702, 0.133912, 0.14085, 0.137838, 0.113271, 0.142544, 0.14442, 0.136749, 0.163783, 0.151628, 0.142274, 0.148112, 0.13571, 0.133333, 0.150834]"
CC(=O)OC=C1C=CC=C1,"[97.6793059579685, None, 68.552848214026, 107.978611175004, None, None, None, None, None, None, 96.8905271450338, None, None, None, 116.005078794035, 114.423128605034, None, None]","[-0.453574, 0.3762, -0.30715, -0.23867, 0.060657, 0.135761, -0.256572, -0.163859, -0.116743, -0.27794, 0.167606, 0.164134, 0.167612, 0.171261, 0.145436, 0.140909, 0.141032, 0.143902]"
O=C1C=CC(=CNO)C=C1,"[None, None, None, None, None, 89.2964132269811, 37.9724521170091, None, None, None, 112.491655903024, 106.763126242005, 100.604125407003, 62.9717831679916, 68.9613565729934, None, None]","[-0.341695, 0.257267, -0.241735, -0.170143, 0.128067, 0.029172, -0.199595, -0.383401, -0.167763, -0.238652, 0.149675, 0.128116, 0.157937, 0.254713, 0.346451, 0.143409, 0.148178]"
CC(C)=COC=C(C)C,"[101.988410261004, None, None, 72.1409446760271, None, None, None, None, 85.6750587880284, None, None, None, None, None, 107.843696740024, None, None, None, None, None, None, None]","[-0.444782, 0.024635, -0.434007, 0.028016, -0.277343, 0.027929, 0.024711, -0.444778, -0.434004, 0.144273, 0.130548, 0.144187, 0.142781, 0.143136, 0.150615, 0.109267, 0.109277, 0.14418, 0.14428, 0.130552, 0.150607, 0.143083, 0.142836]"
Nc1cccc2nonc12,"[111.170749458042, None, None, None, None, None, None, None, None, None, None, 89.2330348180341, None, 112.856866141029, 110.475469486014, 114.775788663036]","[-0.528975, 0.180174, -0.23102, -0.107166, -0.259473, 0.078997, -0.069158, -0.028683, -0.105278, 0.103538, 0.266672, 0.248714, 0.146545, 0.146804, 0.158309]"
CCCC[C@@H]1OCOO1,"[None, 87.8638101799954, 90.2508544159969, None, None, None, None, None, None, 100.068860229999, None, None, 97.2858578150344, None, 97.1892214290287, None, 98.3526231150163, None, None, None, None]","[-0.424956, -0.238454, -0.308741, -0.28404, 0.205614, -0.332254, 0.103607, -0.185076, -0.180743, 0.136401, 0.142928, 0.138187, 0.134109, 0.130628, 0.160962, 0.13818, 0.149553, 0.157043, 0.12013, 0.128053, 0.108869]"
C#Cc1ccc(OC)cc1,"[None, 140.001650462981, None, None, None, 102.566346050007, 67.9673823170061, None, None, None, 126.253555782021, 112.021024153, 113.37330604801, 96.8171085920051, None, None, None, None]","[-0.19354, -0.112492, 0.082198, -0.155329, -0.207733, 0.298013, -0.276336, -0.299071, -0.246843, -0.18607, 0.205178, 0.1573, 0.155209, 0.151107, 0.155441, 0.151074, 0.163465, 0.158428]"
C=CCC#C[C@H](O)CCC,"[None, 87.9121283730161, 109.807172401025, None, None, None, None, 90.3663160719908, 88.494456725044, 109.814702509041, None, 106.642644514024, 76.9846866470325, None, None, 104.879344224017, 98.6331196380216, None, 96.3565169860266, None, 100.194362030039, None, None]","[-0.301499, -0.069189, -0.390824, 0.00028, -0.060315, 0.012947, -0.45724, -0.253304, -0.265728, -0.424803, 0.134121, 0.124467, 0.147668, 0.172182, 0.165804, 0.15382, 0.317487, 0.150383, 0.150947, 0.145791, 0.1307, 0.136961, 0.138103, 0.141242]"
CC1(C)CC[C@@H]2CN21,"[86.3621811430057, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0323441790324, None, 95.596603587019, None, None, 103.068353250024, None]","[-0.405416, 0.057685, -0.427989, -0.325508, -0.295345, -0.032908, -0.186634, -0.233781, 0.154229, 0.145766, 0.131708, 0.139708, 0.142073, 0.153407, 0.149576, 0.158619, 0.141366, 0.150502, 0.124951, 0.127133, 0.130859]"
CN1CCc2ccccc21,"[72.3681029339886, None, None, None, None, None, None, None, None, None, None, 89.8467386200184, None, None, None, None, 84.6716718969934, None, 110.966181524023, 111.81520120102, 110.764123625998, 111.654558896997]","[-0.37085, -0.161387, -0.168619, -0.310502, 0.031733, -0.187099, -0.165985, -0.147663, -0.249352, 0.16638, 0.145955, 0.148363, 0.152568, 0.137598, 0.129083, 0.148865, 0.144397, 0.135752, 0.135477, 0.136767, 0.148519]"
C=C[C@H](O)CN1CC1=C,"[None, None, None, None, 72.9887093350269, None, None, None, None, 109.638999989021, None, 107.324746797014, None, 106.778813967037, 96.5303369790158, None, 100.537609453029, None, 109.032198786019, None]","[-0.293044, -0.123568, 0.086799, -0.473342, -0.235405, -0.275759, -0.166459, 0.130278, -0.383684, 0.134534, 0.12665, 0.151896, 0.113013, 0.328153, 0.156555, 0.160829, 0.143261, 0.138619, 0.140774, 0.139901]"
C[C@]1(C=O)CO1,"[None, None, None, None, None, None, 99.254981057021, None, None, 90.5056230700314, 103.337554611022, None]","[-0.42985, 0.161824, 0.078712, -0.261804, -0.060165, -0.312578, 0.144246, 0.158986, 0.158704, 0.110072, 0.125079, 0.126775]"
O=c1cnn2cn[nH]c2n1,"[None, None, None, None, None, None, None, None, None, None, None, 109.728733776044, 120.089534875032, 97.6893461020502]","[-0.321159, 0.213389, -0.114404, -0.144136, 0.019707, 0.037119, -0.175166, -0.176536, 0.271652, -0.254943, 0.175964, 0.18942, 0.279091]"
CC(C)N(N)C(C)C,"[77.5500722559962, None, 57.3273397130103, 58.2522879790292, None, None, None, None, None, None, 88.9788936730337, None, None, None, 74.8680987900259, None, None, None, None, None, None, None, None]","[-0.400857, -0.119904, -0.484996, -0.106197, -0.4596, -0.037053, -0.457315, -0.472929, 0.141339, 0.137213, 0.165639, 0.144032, 0.141664, 0.162668, 0.147523, 0.240371, 0.238054, 0.136975, 0.161674, 0.142219, 0.147831, 0.141981, 0.137358, 0.15231]"
C/C=C(/C)CC,"[100.57400497499, None, 97.5236837260047, 95.9367134649807, None, 85.0676300760103, None, None, None, 86.9244292069951, None, None, None, None, 99.9421034120161, None, None]","[-0.453086, -0.116405, 0.074897, -0.441064, -0.354958, -0.385874, 0.133615, 0.147178, 0.149688, 0.122082, 0.13866, 0.152055, 0.131238, 0.137275, 0.151195, 0.137994, 0.140721, 0.134789]"
CC(C)C#CC(C)C,"[None, None, 121.259839160002, None, None, None, None, None, None, None, 84.8818874120334, None, None, None, None, None, None, None, None, None, None]","[-0.404175, -0.215811, -0.404167, 0.021478, 0.021493, -0.215845, -0.40415, -0.404174, 0.141655, 0.147078, 0.141897, 0.141422, 0.141653, 0.147079, 0.141881, 0.141429, 0.141872, 0.141655, 0.147079, 0.147088, 0.14167, 0.141891]"
CC(=O)CCCC(C)C,"[84.8222740570056, None, 83.7599013199769, 82.2074440539728, 87.6479470840054, 85.6179554689942, 86.7499817049897, None, 94.9559168979958, None, None, 89.8799965970058, None, 96.8936646899902, None, 97.2350295859844, None, 94.2669120159875, None, None, None, None, None, None]","[-0.456433, 0.274244, -0.29783, -0.350964, -0.300984, -0.28291, -0.087715, -0.454997, -0.430808, 0.15906, 0.153543, 0.153462, 0.162643, 0.161798, 0.158643, 0.162261, 0.138758, 0.147188, 0.128559, 0.14308, 0.157411, 0.140531, 0.13889, 0.13876, 0.14381]"
CCCCCCC/C=N/O,"[89.2317798000016, 87.5682534409926, 87.761526213004, 87.9886844710012, 88.3564047450002, 74.3880544049895, 99.9427309209967, None, 62.6429684520014, 100.112785860031, None, None, 97.1007426600381, None, 97.0630921200262, None, 97.2243619330114, None, 97.4941908030435, None, 97.6786784490057, None, 83.7862566980174, None, 103.287353891006, 82.4484075100065]","[-0.426127, -0.233757, -0.277027, -0.274715, -0.292267, -0.291921, -0.271441, -0.059304, -0.073486, -0.371611, 0.14047, 0.135352, 0.135742, 0.128299, 0.128576, 0.137067, 0.135439, 0.138924, 0.138262, 0.142546, 0.156259, 0.150576, 0.142849, 0.15229, 0.15496, 0.123737, 0.330309]"
C#CC1CCCC1,"[None, 120.709513766965, None, None, None, None, None, 131.382186838985, 83.2258911610054, None, None, None, None, None, None, None, None]","[-0.174305, -0.139027, -0.045639, -0.303687, -0.27952, -0.279569, -0.303664, 0.202961, 0.144147, 0.146867, 0.155064, 0.135741, 0.151468, 0.151489, 0.135752, 0.146869, 0.155053]"
N#CC#Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 112.737011922011, 111.689071892017, 111.520899480014, None, None]","[0.037435, -0.231383, 0.265792, -0.207042, 0.097566, -0.168091, -0.151065, -0.122955, -0.151001, -0.168172, 0.167261, 0.155389, 0.153617, 0.155396, 0.167253]"
C=C1C=CC(=O)N=C1,"[None, None, None, None, None, None, None, None, 111.337666852048, None, 109.644020061044, 112.587037271033, 100.229502534022]","[-0.277642, 0.140489, -0.130652, -0.222902, 0.267491, -0.271523, -0.157993, -0.100184, 0.145171, 0.14442, 0.159417, 0.16056, 0.143348]"
CCOCC[C@H](O)CC,"[88.3262843129692, 87.7790964649953, 87.2042982210197, 88.8904149040074, None, None, None, 90.6882281889984, 101.429299742024, None, None, 94.3033075380027, None, 94.2706770700137, None, 99.4608040090007, None, None, 107.865659555004, 98.6707701780335, None, 99.9107279620062, None, None]","[-0.422745, -0.06293, -0.353717, -0.099182, -0.317927, 0.055127, -0.487447, -0.234935, -0.426506, 0.137689, 0.144572, 0.146719, 0.115442, 0.117053, 0.132337, 0.140665, 0.136227, 0.161262, 0.10573, 0.336594, 0.122872, 0.131113, 0.125393, 0.134809, 0.161785]"
Cc1ccnc(C)c1N,"[103.953768449, None, None, None, None, 99.3434598260116, None, None, None, 90.4955829260211, None, None, 111.902424952049, 106.823367106032, 90.750979089054, None, None, 91.1940004430412, None]","[-0.564237, 0.088846, -0.151989, -0.101411, -0.235161, 0.196564, -0.574792, 0.171263, -0.551811, 0.145332, 0.180716, 0.160113, 0.128173, 0.134706, 0.170748, 0.150547, 0.163086, 0.243049, 0.246255]"
C1CC[C@@H]2CCCN=C2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.523056217042, None, 97.8192404650432, None, 97.3498637330512, None, None, 96.8396989160194, None, 97.9447422650474, None, 83.8144946030174, None, 88.4473935500202, None]","[-0.277044, -0.268448, -0.310205, -0.159054, -0.314703, -0.280788, -0.170184, -0.163687, 0.05686, -0.323587, 0.143612, 0.149891, 0.14355, 0.144119, 0.147487, 0.154463, 0.156931, 0.148802, 0.151353, 0.145833, 0.139097, 0.139025, 0.141665, 0.149687, 0.155326]"
CC(C)[C@H](C#N)CC#N,"[90.9178964829893, None, None, None, None, None, None, None, None, None, None, 97.8092003209972, None, None, None, None, None, None]","[-0.440011, -0.138776, -0.459475, -0.06653, -0.269009, 0.066355, -0.307173, -0.184505, 0.049562, 0.150415, 0.169565, 0.154692, 0.173984, 0.153427, 0.156361, 0.175009, 0.197248, 0.199838, 0.219023]"
COC(=O)CNC(C)=O,"[None, 100.292253434006, None, 85.4020923730041, 91.712322876981, 97.952272372957, 90.1661407009968, None, 98.9286763769887, None, None, 79.6892504369814, None, 108.7686450059, 97.4283023579958, None, None]","[-0.254062, -0.298974, 0.371375, -0.32496, -0.165755, -0.378812, 0.375053, -0.456293, -0.392585, 0.145429, 0.158147, 0.15812, 0.178679, 0.178861, 0.257475, 0.162975, 0.163095, 0.122232]"
C=Cc1cccnc1,"[None, 115.586530290986, None, None, None, None, None, None, 109.056671636922, None, 101.705403702005, 109.811564964013, None, 106.368423081003, 105.938579416018]","[-0.311599, -0.13396, 0.172761, -0.148624, -0.160135, -0.057121, -0.21441, -0.100089, 0.119515, 0.137285, 0.128773, 0.1441, 0.140739, 0.144058, 0.138708]"
CC[C@]1(C)CCOCO1,"[88.0194324119949, None, None, None, None, None, None, None, None, 99.1476770180422, None, None, 95.2721814340177, None, 98.9468741380141, None, None, 98.4367093210181, None, 93.9619426420441, None, 93.2158344410374, None]","[-0.410991, -0.31783, 0.180114, -0.427974, -0.279575, -0.145467, -0.300037, -0.00118, -0.312793, 0.143886, 0.146795, 0.135504, 0.150391, 0.143971, 0.15068, 0.154425, 0.138726, 0.151078, 0.147211, 0.139996, 0.143738, 0.137411, 0.131924]"
CC(=O)c1c(C)n[nH]c1C,"[83.4354791670469, None, None, None, 106.525927840034, None, None, None, 110.213170723998, None, 95.8187417730289, None, None, 91.0007276710298, None, None, 105.113405081033, 89.6999015140325, None, None]","[-0.506394, 0.292782, -0.327899, -0.10056, 0.144649, -0.462433, -0.240323, -0.114917, 0.140146, -0.507804, 0.153605, 0.166623, 0.152342, 0.158471, 0.158479, 0.146035, 0.25151, 0.142411, 0.176915, 0.176361]"
C[C@H]1CN(C)C[C@@H](C)N1C,"[None, None, None, 82.1804611670409, None, None, None, None, 79.2060685069886, None, 99.5185348370333, None, None, None, 91.6037638200411, None, 91.8968105230146, None, None, 91.6181965270403, None, None, 99.5630879760278, None, None, 91.9947019270172, None, None]","[-0.483906, -0.017003, -0.260361, -0.168371, -0.356015, -0.260386, -0.016917, -0.483854, -0.163175, -0.400806, 0.140104, 0.153026, 0.162232, 0.128987, 0.147736, 0.140965, 0.133162, 0.139228, 0.139259, 0.140986, 0.147742, 0.128981, 0.1401, 0.162235, 0.152954, 0.144431, 0.154351, 0.154315]"
C=CC(=C)CCCC,"[None, 110.926020948018, None, None, 77.5701525440168, 87.0223206110155, 89.2386823989842, 108.796882911043, None, None, 110.81808940004, None, 88.2058025850237, None, 96.6332484550413, None, 97.0863099530389, None, 100.127846076029, None, None]","[-0.343886, -0.097004, 0.188553, -0.316355, -0.450166, -0.296014, -0.227366, -0.42406, 0.138905, 0.133657, 0.122701, 0.127222, 0.122489, 0.179467, 0.157495, 0.14666, 0.166462, 0.129612, 0.127774, 0.13636, 0.14077, 0.136725]"
NNC(=O)C[C@H](N)C(=O)O,"[84.952168419963, 86.7819846640515, None, 91.0879514220236, None, None, None, None, 111.666481568003, 83.854655179023, None, 82.8267954369786, 91.4468865700448, None, None, None, None, None]","[-0.434379, -0.223497, 0.281669, -0.3802, -0.357676, -0.075742, -0.613001, 0.348858, -0.319586, -0.383271, 0.253106, 0.246051, 0.257267, 0.16555, 0.162533, 0.203957, 0.254342, 0.251646, 0.362374]"
C=CCc1cccc(O)c1,"[None, 88.9977189430218, 87.7627812310008, None, None, None, None, 113.006840792008, None, None, 109.928281638004, None, 106.001957825001, 78.1480883330201, None, 112.044869495011, 110.99190939303, 112.304030711998, 89.0548222620203, 112.079382489995]","[-0.298627, -0.109035, -0.364277, 0.082997, -0.214093, -0.119218, -0.227576, 0.271523, -0.431307, -0.231394, 0.127287, 0.13349, 0.147408, 0.15559, 0.161781, 0.138787, 0.140998, 0.151652, 0.321455, 0.162559]"
C/C(=N/O)c1ccco1,"[100.805555795958, None, 64.9120409959797, 119.519129194009, None, None, None, None, None, 90.1353927600387, None, None, 81.344619179011, 117.679900315016, 118.399025628984, 117.640994757043]","[-0.445954, 0.102288, -0.097762, -0.381193, 0.210168, -0.200571, -0.182711, -0.031015, -0.241575, 0.155809, 0.152722, 0.152684, 0.335413, 0.164961, 0.147973, 0.158762]"
C[C@H]1CN(N=O)C[C@@H](C)O1,"[None, None, None, 46.0943011040135, None, None, None, None, None, None, None, None, None, None, 90.5401360650156, None, 90.5727665330402, None, None, None, None, None]","[-0.42452, 0.023324, -0.214226, 0.025475, 0.066307, -0.361756, -0.257249, 0.011441, -0.423553, -0.289894, 0.147961, 0.154539, 0.139784, 0.132222, 0.172907, 0.156564, 0.16348, 0.198093, 0.136476, 0.141543, 0.147289, 0.153793]"
C=C(C)[C@@H]1CCC=C(C)C1,"[None, 97.9918054399999, None, None, None, None, None, 100.555807214018, None, None, 109.441334654021, None, 88.1311290140339, None, None, None, 97.848105879006, None, 83.3093498580087, None, 108.424770074019, 88.2183527650277, None, None, 85.1535988090251, None]","[-0.317445, 0.080738, -0.477962, -0.085636, -0.375592, -0.250322, -0.166392, 0.07171, -0.459812, -0.357372, 0.112179, 0.135205, 0.15296, 0.13905, 0.160691, 0.151783, 0.161657, 0.15942, 0.141927, 0.144624, 0.125829, 0.148409, 0.134891, 0.145996, 0.153369, 0.170094]"
CC1CCCCCCC1,"[84.4137656980025, None, None, None, None, None, None, None, None, 101.306307978014, None, None, None, None, None, None, None, None, None, 92.343596931028, None, None, None, None, None, None, None]","[-0.46212, -0.110743, -0.274838, -0.355584, -0.250015, -0.291978, -0.304013, -0.281761, -0.304663, 0.147374, 0.14693, 0.145437, 0.136181, 0.155033, 0.145607, 0.158506, 0.152786, 0.136869, 0.139755, 0.15181, 0.140674, 0.137185, 0.156395, 0.141761, 0.152716, 0.144839, 0.145858]"
CC(=O)/C(C)=C(/C)O,"[None, None, None, 103.661976764023, None, 109.563071400034, None, 94.9414841910322, None, None, 88.4524136220075, None, None, 90.1027622920141, None, None, None]","[-0.501741, 0.341791, -0.434747, -0.110405, -0.508141, 0.314116, -0.54292, -0.411797, 0.170781, 0.15774, 0.163307, 0.151988, 0.151079, 0.169184, 0.172686, 0.172428, 0.168906, 0.375746]"
CC(=O)C(C(C)=O)C(C)C,"[None, None, 73.5390347280285, None, None, None, 77.7194996860321, 87.4728720730194, None, None, None, None, 90.0098909600346, None, None, None, 95.3462274960448, None, None, None, None, None, None]","[-0.476776, 0.211796, -0.276158, -0.208304, 0.243448, -0.46796, -0.292326, -0.1398, -0.454728, -0.41923, 0.19738, 0.160262, 0.162175, 0.178617, 0.163652, 0.158824, 0.17968, 0.165243, 0.144987, 0.147816, 0.171883, 0.14591, 0.15055, 0.153059]"
CC[C@H](C)CCC(C)(C)O,"[88.4109980279694, None, None, None, 87.3254074579993, None, 85.1228508679958, None, 96.5924603700016, None, None, None, 96.2197200240153, None, None, 99.1250866940279, None, None, 94.0924645139999, None, 95.8620398940266, None, None, None, None, None, None, None, 104.161473928011]","[-0.451206, -0.283317, -0.083548, -0.446264, -0.351509, -0.392552, 0.185253, -0.449315, -0.425028, -0.460813, 0.139755, 0.145601, 0.147542, 0.152786, 0.146635, 0.132192, 0.141305, 0.144102, 0.145668, 0.171209, 0.176126, 0.159234, 0.158872, 0.162319, 0.14047, 0.150255, 0.142096, 0.133402, 0.159025, 0.309706]"
OCCC[C@@H]1CCCNC1,"[None, 85.4353503499915, 88.0790457670227, None, None, None, None, None, None, None, 103.85713206303, 93.5251963780054, None, 95.9787565680173, None, 95.6455492890025, None, None, 97.6799334670026, None, 98.6927329930137, None, 90.4867978000076, None, 94.7871169770296, 91.5742708970086, None]","[-0.463985, -0.05824, -0.298503, -0.351479, -0.06804, -0.301063, -0.239845, -0.210626, -0.358543, -0.261495, 0.304446, 0.117168, 0.129851, 0.155301, 0.128802, 0.150188, 0.151296, 0.146149, 0.143211, 0.146349, 0.138481, 0.135341, 0.136043, 0.132346, 0.206552, 0.144441, 0.145855]"
C=CC(=O)C(C)C,"[None, 94.0516764290316, None, None, 78.2503723000473, None, 108.281698022024, None, 104.916367255031, 85.7214944540181, None, None, None, None, None, None]","[-0.25548, -0.206493, 0.292491, -0.312551, -0.165602, -0.420394, -0.430511, 0.1603, 0.142241, 0.152809, 0.144487, 0.150645, 0.140444, 0.154191, 0.14727, 0.149983, 0.156172]"
ON=c1ccn(O)cc1,"[65.5351574330116, None, None, None, None, 32.6172903110107, None, None, None, 80.4836768310089, 114.869915013012, 112.273910280003, 64.4953750199973, None, None]","[-0.393182, -0.141555, 0.167658, -0.246293, -0.031675, -0.001395, -0.389391, -0.012783, -0.287214, 0.326454, 0.151435, 0.17117, 0.347215, 0.17201, 0.167544]"
OCCNc1ccncn1,"[None, None, 86.932586824028, 103.808186361047, None, None, None, None, None, None, None, 91.8666900910193, None, 88.9864237810147, None, 97.1446682900342, 111.569845182033, 105.675025636042, 106.401681058026]","[-0.460805, -0.081929, -0.183699, -0.400891, 0.386094, -0.268204, -0.048884, -0.251585, 0.037539, -0.299579, 0.320961, 0.125395, 0.133966, 0.155997, 0.146726, 0.251881, 0.148912, 0.146515, 0.141589]"
C=CC(=C)CCCC(=C)C,"[None, 111.513369372033, None, None, 77.9504229980198, 76.0616209080088, 97.1729061949986, None, 98.3664283129815, 108.029439404019, None, None, 110.819344418002, None, 89.0221917940314, None, 96.6652514140319, None, 86.3992041740192, None, 110.301649493025, None, 87.9121283730161, None, None]","[-0.361547, -0.093016, 0.174123, -0.312227, -0.43072, -0.324303, -0.290844, 0.047134, -0.3178, -0.454872, 0.133436, 0.151745, 0.12424, 0.125763, 0.122192, 0.191879, 0.153462, 0.189575, 0.147895, 0.162289, 0.153378, 0.133779, 0.122384, 0.156247, 0.141575, 0.154232]"
C#C/C=C/C=C/C=C/C,"[None, 139.406144421987, None, 120.210644111976, None, 118.019382683979, None, 102.826134775993, 122.200475151017, 100.813085904011, 108.754212299008, 108.874066517991, 108.272285387012, 92.1685219200063, 106.979616846994, 77.1559966039924, None, None]","[-0.097325, -0.144505, -0.203569, -0.098548, -0.123164, -0.093348, -0.146332, -0.078725, -0.436679, 0.207092, 0.143137, 0.136166, 0.123046, 0.125842, 0.122302, 0.129709, 0.148994, 0.148983, 0.136924]"
CCCCOC#N,"[89.495961088941, 89.4099923560154, None, 68.392833419002, None, None, 100.551414651029, None, None, 97.0605820840325, None, 97.6328702920501, None, 97.9459972829729, None]","[-0.427659, -0.259368, -0.269477, -0.087467, -0.229194, 0.006316, -0.053689, 0.148063, 0.141943, 0.141923, 0.136866, 0.136865, 0.152031, 0.152018, 0.155414, 0.155416]"
CN1CNC(=O)NC1,"[81.7110844350132, None, None, None, None, None, None, None, 94.4915602380268, None, None, 89.8793690880074, None, 106.614406609024, None, None, None]","[-0.358103, -0.196884, -0.105997, -0.393305, 0.382857, -0.401814, -0.393184, -0.10634, 0.139429, 0.139346, 0.168304, 0.161499, 0.153624, 0.247687, 0.24766, 0.161561, 0.153659]"
C#CCOC(=O)CCC,"[None, 120.302887934992, 79.0843317610106, 101.271167473996, None, 94.4444970630029, 84.9408732579915, 89.6026376189927, 132.012833384034, 86.029601373025, None, 92.3473619850185, None, 97.7408018400272, None, 100.219462390011, None, None]","[-0.056328, -0.118796, -0.211674, -0.25388, 0.369844, -0.334297, -0.326775, -0.231556, -0.425684, 0.212234, 0.168768, 0.168567, 0.165496, 0.165479, 0.143811, 0.143703, 0.137087, 0.137102, 0.1469]"
C1C[C@@H]2CCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 98.1003644970112, None, 97.4339499390172, None, None, 97.239422149009, None, 91.210315677, None, 92.8066985730002, None, 98.4724773339991, None]","[-0.279808, -0.314603, -0.077497, -0.299043, -0.162549, -0.40377, -0.024524, -0.256811, 0.134025, 0.14521, 0.139879, 0.146246, 0.127555, 0.136798, 0.135979, 0.126284, 0.124891, 0.207845, 0.129286, 0.129915, 0.134692]"
OCC12CCC(CC1)C2,"[94.5141505620054, 94.4714799500061, None, None, None, None, None, None, None, None, 103.355124863013, 93.1304932170388, None, None, None, None, None, 105.544503764015, None, None, None, None, 102.498575078036, None]","[-0.463954, -0.110375, 0.07764, -0.32017, -0.301582, -0.049071, -0.301615, -0.320188, -0.346649, 0.310562, 0.120366, 0.120354, 0.155977, 0.141608, 0.140362, 0.142342, 0.130494, 0.140375, 0.142353, 0.141555, 0.155923, 0.14685, 0.146842]"
C[C@@H]1CCCCNC1=O,"[None, None, None, None, None, None, None, None, None, 101.117427768991, None, None, None, 96.4744886780141, None, 97.1772987579875, None, 98.2741844900004, None, 92.4188980110163, None, 106.795129200996]","[-0.432415, -0.147645, -0.30758, -0.300875, -0.215912, -0.249553, -0.329814, 0.288369, -0.371574, 0.154663, 0.155824, 0.137762, 0.150005, 0.151629, 0.169041, 0.14551, 0.15429, 0.141515, 0.142602, 0.155877, 0.168577, 0.239704]"
CCC=C1CCCCC1,"[74.1621511649891, 98.1838231939788, None, None, None, None, None, None, None, 99.9383383580078, None, None, 82.513040936986, None, 106.104869300991, 84.6384139200061, None, 97.7922575780043, None, 97.5299588159889, None, None, None, None, None]","[-0.396717, -0.324162, -0.096139, 0.056695, -0.361636, -0.253235, -0.27982, -0.250973, -0.348014, 0.135666, 0.134699, 0.137496, 0.13574, 0.144347, 0.129841, 0.157485, 0.145437, 0.144174, 0.137219, 0.140944, 0.141091, 0.142966, 0.136871, 0.137429, 0.152595]"
ONC1CCCCC1,"[65.2521508740128, 71.3465182819996, None, None, None, None, None, None, 71.7336913350209, 80.3311921440371, 92.4276831370298, None, None, None, None, 98.0325935250396, None, None, None, None, None]","[-0.429264, -0.239984, 0.02507, -0.318918, -0.292781, -0.278309, -0.285354, -0.332275, 0.335778, 0.216893, 0.139121, 0.150156, 0.148882, 0.147752, 0.140786, 0.142309, 0.143109, 0.14175, 0.145767, 0.161632, 0.137878]"
C#CCC#N,"[None, 113.637487337003, None, None, 132.504800440004, 83.3382152720071, None]","[-0.095366, -0.088016, -0.302908, -0.162034, 0.037526, 0.218488, 0.196156, 0.196154]"
CCO[C@@H]1CC(=O)C1(C)C,"[87.9585640389702, 84.9622085639733, None, None, None, None, None, 80.2282806680116, None, None, 101.380981549004, None, None, 94.0209284880022, None, None, 94.1489403240357, None, None, None, None, None, None, None]","[-0.39985, -0.111805, -0.29251, -0.02102, -0.28976, 0.151567, -0.254646, -0.039578, -0.390557, -0.424635, 0.135059, 0.145717, 0.140658, 0.123889, 0.128349, 0.141991, 0.174094, 0.154727, 0.143025, 0.144476, 0.166221, 0.161708, 0.165783, 0.147099]"
CCc1cc(O)ccc1O,"[79.2430915380378, 102.035473435992, None, None, 111.893639826036, None, None, None, 111.989021194009, None, 99.1068889330382, None, None, 87.5619783510084, None, 111.625065974036, 83.0206957180241, 112.133975773035, 111.486386484994, 81.1362861910377]","[-0.414443, -0.306616, 0.019023, -0.210529, 0.241219, -0.437194, -0.222521, -0.18301, 0.192077, -0.447775, 0.13527, 0.135407, 0.158438, 0.131042, 0.154545, 0.133348, 0.319155, 0.152099, 0.13159, 0.318875]"
C=C[C@@H]1OC[C@H](C)O1,"[None, None, None, None, None, None, None, None, 110.134732099018, None, 108.447360397998, None, 94.681067956012, None, None, 101.632612658011, None, None]","[-0.290342, -0.167078, 0.242914, -0.323986, -0.091656, 0.028652, -0.433983, -0.33998, 0.134385, 0.153143, 0.141562, 0.12677, 0.127987, 0.139667, 0.112934, 0.156355, 0.143424, 0.139232]"
N#CCC[C@H](N)C#N,"[None, None, 84.6308838119537, None, None, None, None, 93.0395044119832, None, 100.933567631992, None, None, 102.710045611001, None]","[0.030655, -0.216927, -0.178997, -0.313903, -0.034275, -0.540443, -0.22252, 0.040502, 0.190506, 0.18163, 0.185539, 0.17323, 0.20427, 0.247826, 0.252906]"
CN(C)C(=NC#N)N(C)C,"[82.6435628089775, None, 95.7428131840066, None, None, None, None, None, None, 91.9526588239806, None, None, None, None, None, None, None, None, None, None, None]","[-0.384205, -0.192493, -0.382624, 0.398552, -0.367319, -0.122092, -0.072399, -0.174816, -0.343195, -0.371255, 0.168516, 0.168423, 0.171292, 0.179139, 0.146396, 0.196456, 0.171297, 0.16598, 0.145193, 0.170941, 0.163553, 0.164661]"
C=CC[C@H](C)C(C)=O,"[None, 99.3277721010155, None, None, None, 84.8599245970175, None, 109.48024021203, None, 105.899673858045, 84.0322402260384, None, None, 100.011129402038, None, None, 94.8850083810321, None, None]","[-0.287384, -0.14076, -0.318606, -0.147036, -0.43206, 0.249945, -0.453021, -0.295889, 0.142103, 0.133284, 0.142127, 0.180088, 0.151521, 0.147173, 0.143566, 0.14468, 0.167171, 0.154599, 0.155842, 0.162658]"
O=C1NC[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 108.333781269035, 92.7508502720342, None, None, 96.9695932790125, None, 97.8173579380123, None, 98.0131407460174, None, 97.6159275490215, None, None]","[-0.349826, 0.243095, -0.336006, -0.1744, -0.05282, -0.384014, -0.262977, -0.299083, -0.297961, -0.155476, 0.238598, 0.140715, 0.150342, 0.151847, 0.173565, 0.14679, 0.141319, 0.144306, 0.143055, 0.164707, 0.149399, 0.169453, 0.155373]"
CC(=O)NC(CO)CO,"[None, None, 101.613159879024, 101.465695264004, 83.6532247900322, None, None, None, 97.1258430200104, None, None, 108.951877634008, 91.8390796950177, None, None, None, None, None, None]","[-0.456498, 0.389902, -0.415055, -0.356081, -0.102343, -0.062866, -0.488756, -0.11102, -0.510942, 0.161194, 0.157398, 0.126934, 0.256077, 0.16943, 0.127957, 0.14176, 0.346068, 0.167182, 0.134905, 0.324755]"
CCCc1ccc(N)cc1,"[89.4131299010431, 75.8463853210172, 101.765017056997, None, None, None, 105.508108242035, None, None, None, 100.051917487042, None, None, 97.3028005580273, None, 86.9281942610391, None, 110.499314828025, 111.573610236059, 91.3885282330495, None, None, None]","[-0.425071, -0.21504, -0.43778, 0.140546, -0.1986, -0.217583, 0.286569, -0.550949, -0.217828, -0.198298, 0.13485, 0.140891, 0.134871, 0.1362, 0.136221, 0.153022, 0.153159, 0.144468, 0.140905, 0.237079, 0.237074, 0.140908, 0.144386]"
C1CCC2(CC1)OO2,"[None, None, None, None, None, None, None, None, None, 97.9334471030046, None, 97.885756419018, None, 97.5067409830118, None, None, None, None, None]","[-0.282461, -0.298135, -0.315652, 0.374444, -0.315674, -0.298087, -0.204092, -0.212489, 0.148159, 0.146518, 0.164556, 0.146722, 0.161885, 0.155567, 0.155565, 0.1619, 0.164556, 0.146719]"
COC(=O)[C@@H]1CNCCN1,"[None, 101.975232572002, None, None, None, None, None, None, None, None, 98.4900475860261, None, None, None, 91.8189994070327, None, 93.4906833830212, 91.8064492270288, None, 91.0490458640148, None, 95.5131448900157]","[-0.250889, -0.290732, 0.342262, -0.333735, 0.010144, -0.241957, -0.363081, -0.17194, -0.179551, -0.387995, 0.143119, 0.153707, 0.152265, 0.14516, 0.152381, 0.156646, 0.211689, 0.131383, 0.13242, 0.131799, 0.133413, 0.22349]"
C=CC(=O)OCCCO,"[None, 104.497818752018, None, None, 94.622709618981, 88.6444313759864, 87.1679026990046, 95.3826230179886, 110.788596477008, None, None, 96.7782030339964, None, 98.7856043249933, None, 93.3300410789987, None, 103.230250572008]","[-0.251447, -0.196338, 0.399733, -0.359515, -0.271757, -0.115439, -0.277869, -0.114853, -0.474816, 0.143699, 0.16077, 0.151864, 0.166806, 0.156194, 0.165549, 0.147854, 0.123111, 0.131164, 0.315291]"
COc1cc(CN)on1,"[73.321916614006, 108.340683868017, None, None, 102.910848491029, 75.672565328028, None, None, None, 98.4065888890584, None, None, 120.747164307048, 78.8665861380253, None, 99.4306835770411, None]","[-0.251567, -0.286796, 0.306065, -0.296406, 0.230542, -0.184912, -0.56286, -0.163642, -0.191334, 0.150802, 0.150094, 0.145836, 0.167443, 0.151872, 0.153108, 0.238904, 0.242849]"
C#C/C=C/COCCCC,"[None, 138.855191519987, None, 99.3102018489886, 68.6632897979612, 87.1603725909879, None, 88.5590901519878, 88.9889338170083, 127.585129880012, 101.575509339012, 110.144144733994, 75.7522589710052, None, 93.9230370839997, None, 98.2685369090146, None, 96.7832231060194, None, 100.30480361401, None, None]","[-0.131644, -0.118665, -0.168414, -0.141192, -0.078422, -0.293422, -0.100102, -0.258871, -0.251726, -0.42745, 0.205282, 0.164928, 0.149035, 0.127655, 0.127691, 0.117852, 0.117838, 0.140739, 0.1408, 0.129474, 0.129428, 0.138502, 0.142165, 0.138518]"
O=C(O)CC[C@H](O)C(=O)O,"[None, 111.62318344697, 97.3473536969862, 90.3117227889859, None, None, None, None, 112.784075096964, 113.574108927966, 92.2940237199748, None, 97.5939647340056, None, None, 115.128448720966, None]","[-0.390867, 0.410334, -0.392978, -0.345203, -0.359195, 0.020726, -0.533667, 0.326717, -0.328001, -0.379056, 0.3436, 0.187038, 0.187095, 0.188872, 0.185829, 0.143696, 0.368294, 0.366766]"
CC(=O)CC(C)(C)OO,"[84.6948897300418, None, 83.9538016009867, 80.7440930660291, 85.5614796589941, None, 72.3235497950297, 45.3544679930266, 93.8966817060305, None, None, 91.468849385025, None, None, None, None, None, None, None, None]","[-0.460384, 0.268863, -0.29925, -0.351788, 0.149826, -0.481222, -0.426555, -0.200793, -0.334925, 0.18285, 0.150335, 0.14931, 0.182434, 0.171666, 0.155996, 0.15983, 0.161714, 0.154228, 0.177415, 0.149177, 0.341273]"
CCOC(=O)CN=C=O,"[90.9869224730647, 98.9506391920046, 101.733641607041, None, 85.8921769020152, 88.6576090650244, None, None, 101.629475113018, None, None, 96.6338759640397, None, 88.0100197770187, None]","[-0.403327, -0.104733, -0.268038, 0.35068, -0.326258, -0.170572, -0.1846, 0.236596, -0.203329, 0.146057, 0.146054, 0.14319, 0.14845, 0.148406, 0.170706, 0.170719]"
CCO[C@@H]1CCCC[C@@H]1O,"[87.1534699919697, 85.3355764189937, None, None, None, None, None, None, None, None, None, None, None, 93.4316975370274, None, None, 98.4241591410141, None, 97.9535273910252, None, 98.2007659370074, None, 98.3909011640267, None, None, 103.755475605001]","[-0.414674, -0.090409, -0.330044, -0.075383, -0.270852, -0.290171, -0.280116, -0.312733, 0.117137, -0.488241, 0.13234, 0.141551, 0.141159, 0.118614, 0.123968, 0.135537, 0.14645, 0.159609, 0.14327, 0.14384, 0.139958, 0.160622, 0.149106, 0.146541, 0.127884, 0.325037]"
CCCC(CCC)CCC,"[88.3250292950081, 85.8281709839628, 84.5825656189687, None, None, None, None, None, None, 100.049407451013, None, None, 96.1287312189953, None, 95.457296589014, None, 93.9230370839997, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.420853, -0.261276, -0.393158, -0.036395, -0.364439, -0.241548, -0.428754, -0.364368, -0.241505, -0.428834, 0.141062, 0.135849, 0.135851, 0.140635, 0.140522, 0.175779, 0.175791, 0.144663, 0.159749, 0.148246, 0.14025, 0.134008, 0.140772, 0.135462, 0.137058, 0.14823, 0.159603, 0.134016, 0.14029, 0.140771, 0.135456, 0.13707]"
CC[C@@H]1OCCC1=O,"[89.9778880010084, None, None, None, None, None, None, None, 99.6892172850304, None, None, 97.198634064005, None, None, 92.8493691850352, None, 91.2222383480056, None]","[-0.444757, -0.244941, 0.014683, -0.306785, -0.110175, -0.277329, 0.189987, -0.281093, 0.170293, 0.14077, 0.133501, 0.150484, 0.136391, 0.141695, 0.130185, 0.133893, 0.162211, 0.160986]"
COC(=O)CCN,"[92.9296903369751, 100.890269510994, None, 93.9845329660228, 78.3068481100117, 86.7393140520166, 98.1919808110296, None, None, 92.8776070900352, None, 90.9417418250361, None, 99.6628619070256, None]","[-0.252322, -0.273961, 0.361572, -0.342719, -0.291028, -0.156471, -0.550049, 0.150217, 0.143515, 0.150999, 0.170386, 0.153239, 0.144459, 0.133615, 0.226637, 0.231911]"
Cc1ccc(CCN)cc1,"[102.75522625903, None, None, None, 101.586176991985, 70.5891149190214, 86.9294492790359, None, None, None, 89.47086072904, None, None, 110.728355613017, None, 87.9786443270265, None, 89.2826080290159, None, None, None, None, None]","[-0.474114, 0.104427, -0.171845, -0.187591, 0.117653, -0.38657, -0.135646, -0.549734, -0.191935, -0.171485, 0.157365, 0.143649, 0.144325, 0.140407, 0.150776, 0.159166, 0.148502, 0.128911, 0.135111, 0.226263, 0.228227, 0.144371, 0.139768]"
Cc1nc2c([nH]1)CCCC2,"[109.075496907053, None, None, None, None, None, None, None, None, None, None, 88.2672984670468, None, None, None, 84.8762398310477, None, 97.726369133028, None, 97.4678354250387, None, 88.0194324120306, None]","[-0.506937, 0.278381, -0.306328, 0.064999, 0.113436, -0.347239, -0.297696, -0.287212, -0.288114, -0.298992, 0.149183, 0.149102, 0.167814, 0.237345, 0.15174, 0.141903, 0.149089, 0.144396, 0.143241, 0.146961, 0.146826, 0.148103]"
COC(=O)C(=O)C(=O)OC,"[None, 86.7876322449659, None, 76.9846866469612, None, None, None, None, None, 98.5954690981166, None, None, None, None, None]","[-0.25413, -0.234109, 0.32492, -0.300074, 0.17818, -0.192583, 0.325071, -0.300118, -0.234226, -0.2541, 0.157381, 0.160366, 0.152839, 0.157395, 0.160383, 0.152804]"
CC[C@@H]1CCCC(=O)O1,"[91.0722636969919, None, None, None, None, None, None, None, None, 100.108393297007, None, None, 98.3651732950203, None, None, 96.7763205070011, None, 95.6932399730247, None, 90.5263308670148, None]","[-0.428954, -0.238355, 0.002296, -0.312029, -0.267116, -0.329137, 0.300312, -0.306586, -0.232109, 0.168832, 0.141427, 0.130871, 0.130148, 0.140936, 0.138115, 0.163258, 0.155131, 0.155152, 0.150755, 0.167702, 0.169351]"
C#COCCCC,"[None, 116.727969161994, 54.6303060310067, 89.8850166689931, None, 89.2543701239802, 123.54146188402, 96.6828216660232, None, 97.8255155550274, None, 96.9212750860275, None, 100.408970108032, None, None]","[-0.392965, 0.219988, -0.259562, -0.086083, -0.26571, -0.253678, -0.426906, 0.197135, 0.141689, 0.141686, 0.146423, 0.146428, 0.133395, 0.133391, 0.144708, 0.140021, 0.140041]"
NC(=O)N1C(=O)C=CC1=O,"[104.922642344979, None, None, None, None, None, None, None, None, None, 115.169864315004, None, 117.117652251009, None]","[-0.517945, 0.373158, -0.313795, -0.151879, 0.248922, -0.209839, -0.150079, -0.16579, 0.313305, -0.345495, 0.26609, 0.296136, 0.179149, 0.178063]"
C=CC(C)(C)CC,"[None, 96.1776769209787, 72.913408255003, None, 70.7234018449677, 89.6515833209761, 108.595452522016, None, 105.619177335004, None, None, None, None, None, None, 97.2783277070178, None, 99.1244591850295, None, None]","[-0.300717, -0.167196, 0.053738, -0.550196, -0.413133, -0.255901, -0.446301, 0.134677, 0.129529, 0.149736, 0.167132, 0.157685, 0.167253, 0.145173, 0.147107, 0.152476, 0.144244, 0.14138, 0.144959, 0.143291, 0.155064]"
C=C[C@H](CC)CCC,"[None, None, None, None, None, 88.0326101009973, 88.9211628450368, 109.43129451001, None, 106.320104888018, None, 97.1340006370255, None, 99.8711948950347, None, None, 97.3504912420139, None, 96.8491115510314, None, 99.9910491140174, None, None]","[-0.2725, -0.174813, -0.168722, -0.236384, -0.426464, -0.298321, -0.231962, -0.424595, 0.131151, 0.127384, 0.154109, 0.152769, 0.135443, 0.13456, 0.152693, 0.133812, 0.141447, 0.144904, 0.140628, 0.146063, 0.127549, 0.141107, 0.134943, 0.1352]"
C=C[C@H](C)CCC,"[None, None, None, None, 88.2070576029849, 88.9719910739798, 109.430039492014, None, 106.471334557029, None, None, None, None, 97.4797580960086, None, 96.8070684480305, None, 100.049407451013, None, None]","[-0.286628, -0.143364, -0.141996, -0.413116, -0.295814, -0.234685, -0.422764, 0.129494, 0.124564, 0.149506, 0.138779, 0.141451, 0.149419, 0.138952, 0.143586, 0.138879, 0.126958, 0.146007, 0.13487, 0.1411, 0.134802]"
CCC(C)(C)OO,"[89.5329841199902, 85.2935333159929, 87.7401909070222, None, 71.6496051290192, 44.6861709080374, 99.8724499130315, None, None, 96.8070684480305, None, None, None, None, None, None, None, 81.6784539670243]","[-0.43191, -0.365335, 0.195228, -0.450211, -0.429468, -0.19404, -0.323203, 0.148756, 0.133949, 0.15084, 0.167465, 0.146833, 0.146747, 0.157149, 0.162219, 0.139849, 0.151808, 0.163488, 0.329834]"
CCC(C)(OC)OC,"[90.0713868419863, 85.6562335180045, 87.6542221740252, 89.3177485329986, None, None, None, 99.5536753410159, None, None, 97.7684122360289, None, 100.29476347, None, None, None, None, None, None, None, None]","[-0.466002, -0.291198, 0.349309, -0.521037, -0.314457, -0.292235, -0.309523, -0.299133, 0.142948, 0.163002, 0.146991, 0.147652, 0.156945, 0.165798, 0.170884, 0.159723, 0.13753, 0.160281, 0.145934, 0.146851, 0.161444, 0.138293]"
C[C@H](O)/C=C/C=O,"[None, None, None, None, 97.2243619329757, None, 101.553546523996, None, None, None, 104.812200761009, 108.555291946011, 111.281818551011, 89.6716636089968]","[-0.398855, 0.046272, -0.453691, -0.232206, -0.06632, 0.089894, -0.275272, 0.140845, 0.153313, 0.146479, 0.122752, 0.317301, 0.164749, 0.154447, 0.090292]"
CC1(C)COC(=O)OC1,"[88.8866498499812, None, None, None, None, None, None, None, None, 101.229124371031, None, None, None, None, None, 95.5125173810173, None, None, None]","[-0.418084, -0.136037, -0.437645, -0.086203, -0.246498, 0.389221, -0.304429, -0.246507, -0.086099, 0.154401, 0.173279, 0.15442, 0.161555, 0.152754, 0.161584, 0.155679, 0.151494, 0.151445, 0.155671]"
C=COCCN(C)C,"[None, 101.18645375896, 66.1394485999841, 79.6472073340162, 79.2010484350012, 78.1951515080083, None, 115.797373314989, None, 108.554664437012, 95.4234111029926, None, 88.7981710809906, None, 91.8277845330106, None, None, None, None, None]","[-0.38924, 0.066591, -0.266823, -0.127683, -0.213796, -0.196662, -0.356177, -0.351496, 0.1446, 0.132275, 0.13633, 0.138855, 0.152293, 0.145323, 0.14476, 0.145553, 0.143182, 0.135416, 0.132791, 0.142912, 0.140998]"
C1CCN2CCCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.0817885730302, None, None, None, 92.4038377950186, None, None, None, None, None, None, None, None, None, None, None]","[-0.244174, -0.244195, -0.254, -0.103737, -0.254024, -0.244174, -0.244195, -0.254, -0.103737, -0.254024, 0.137733, 0.135448, 0.137738, 0.135465, 0.142659, 0.134247, 0.142632, 0.134207, 0.135448, 0.137733, 0.137738, 0.135465, 0.142659, 0.134247, 0.142632, 0.134207]"
CN(C)c1ccc(C=O)o1,"[65.2326980949905, None, 107.368672427046, None, None, None, 109.246806864013, None, None, None, None, None, None, None, None, None, 118.604221072036, 118.645009156933, 88.8929249400011]","[-0.336989, -0.199678, -0.363232, 0.356077, -0.228957, -0.210701, 0.173744, 0.041293, -0.31099, -0.287109, 0.169006, 0.150224, 0.145125, 0.148442, 0.158207, 0.165998, 0.173052, 0.165569, 0.090919]"
CC(C#N)C#N,"[78.3363410330086, None, None, None, None, None, None, None, 83.8992083180176]","[-0.409519, -0.030525, -0.189134, 0.056192, -0.189125, 0.056187, 0.170802, 0.170803, 0.172639, 0.191679]"
C=CC(=O)NC(C)(C)CC,"[None, 97.7784523800035, None, None, None, 82.8795061929525, None, None, None, 109.359758484013, None, 108.394649641988, 107.782200858001, None, None, None, None, None, None, 98.350113078987, None, 99.2104279179908, None, None]","[-0.274578, -0.206334, 0.406423, -0.406996, -0.352081, 0.070332, -0.416889, -0.489521, -0.256481, -0.430233, 0.161258, 0.140621, 0.124552, 0.239146, 0.186755, 0.138908, 0.142411, 0.156287, 0.160733, 0.15907, 0.140366, 0.182019, 0.127178, 0.145251, 0.151804]"
CC(=O)NCCCCCN,"[88.9977189429862, None, 100.346846717011, 97.8757162750076, 82.7194913979998, 88.8841398139876, 87.7558786319826, 81.5228317350248, None, 97.4000644530314, None, None, 107.234385501028, 88.6381562860379, None, 92.9999713450117, None, 92.2921411930153, None, 92.9221602290298, None, 89.257507669008, None, 95.964323861018, None]","[-0.455217, 0.383421, -0.401013, -0.382007, -0.209864, -0.235022, -0.277318, -0.305666, -0.166654, -0.557019, 0.15888, 0.119453, 0.161654, 0.244435, 0.164124, 0.172546, 0.136189, 0.173219, 0.120738, 0.15348, 0.140721, 0.142368, 0.126867, 0.134472, 0.228951, 0.228263]"
C/N=N/C(C)C,"[52.7038534009838, None, None, None, None, 88.1819572430126, None, None, 80.4171608769985, None, None, None, None, None, None]","[-0.300225, -0.122375, -0.131889, 0.005485, -0.416975, -0.41723, 0.1431, 0.143104, 0.129947, 0.117746, 0.137146, 0.146468, 0.140986, 0.141029, 0.146536, 0.137146]"
COC(=O)[C@@H]1CCC(=O)O1,"[None, 102.740166042996, None, None, None, None, None, None, None, None, 98.705283172982, None, None, None, 97.9422322289824, None, 94.7500939459804, None]","[-0.256079, -0.270621, 0.32196, -0.31861, 0.06859, -0.324307, -0.317728, 0.304292, -0.273517, -0.239425, 0.149488, 0.161046, 0.152771, 0.166086, 0.165116, 0.163497, 0.184058, 0.163382]"
CC(C)(C)[C@H](N)CO,"[85.0149193199829, None, None, None, None, None, 96.6715265039803, 99.5128872560119, None, None, None, None, None, None, None, None, None, 99.597600971012, None, 91.9877993279989, None, 105.280949984002]","[-0.470853, 0.00492, -0.445786, -0.46745, -0.084767, -0.585729, -0.045262, -0.481342, 0.134553, 0.161966, 0.155701, 0.149986, 0.155152, 0.14839, 0.140464, 0.151274, 0.158142, 0.164909, 0.243154, 0.234632, 0.126025, 0.121287, 0.330633]"
CC(=O)NCCCN,"[88.8948074669606, None, 100.287233361983, 99.8812350389736, 84.8913000470096, 84.4325909679907, 88.6293711599887, 97.3046830849869, None, None, 109.031571277021, 90.1190775260086, None, 98.0445161960095, None, 91.0333581390188, None, 98.8025470679862, None]","[-0.455584, 0.372321, -0.413695, -0.380043, -0.162423, -0.290991, -0.150842, -0.613402, 0.155019, 0.156104, 0.121186, 0.286635, 0.167627, 0.148241, 0.150343, 0.144563, 0.147052, 0.132709, 0.242794, 0.242385]"
CC(C)Nc1ncccn1,"[None, None, 90.1711607730198, 110.082021343008, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.255978441014, 104.634615714029, 115.055657677007, None]","[-0.436256, -0.005016, -0.406875, -0.345977, 0.418837, -0.319106, -0.043874, -0.206057, -0.039828, -0.298099, 0.142076, 0.15513, 0.144006, 0.140357, 0.136778, 0.162361, 0.129496, 0.243569, 0.143545, 0.139784, 0.145147]"
CC1=C(C)C(C)=C(C)C1,"[106.563578380045, None, 106.191465542986, None, None, None, None, None, None, None, None, None, 85.3914247200311, None, None, None, None, None, None, None, None, None, None]","[-0.459485, -0.020652, 0.070593, -0.488278, 0.070642, -0.488208, -0.020659, -0.459537, -0.225796, 0.147527, 0.127464, 0.147496, 0.154828, 0.154878, 0.130591, 0.130575, 0.154861, 0.154823, 0.1475, 0.147516, 0.12746, 0.147937, 0.147926]"
C[C@@H]1CC(=O)NN1,"[None, None, None, None, None, None, None, 101.271167473996, None, None, None, 95.5671106639865, None, 79.0862142880058, 76.0409131109898]","[-0.427479, -0.052424, -0.302644, 0.248569, -0.332231, -0.266994, -0.25864, 0.148944, 0.142295, 0.15129, 0.143898, 0.163541, 0.158184, 0.256845, 0.226844]"
OCCC1(CCO)COC1,"[95.3167345729766, 87.115191942995, 90.2219890019985, None, None, None, None, None, None, None, 102.919633617007, 90.7528616160136, None, 97.1383932000144, None, None, None, None, None, None, 94.917011339987, None, None, None]","[-0.484048, -0.026919, -0.394515, 0.052155, -0.447979, -0.071614, -0.511102, -0.023659, -0.327035, -0.05549, 0.34193, 0.112007, 0.116836, 0.174663, 0.140318, 0.173329, 0.210606, 0.134383, 0.131663, 0.32279, 0.103194, 0.100547, 0.123736, 0.104203]"
C=C(CC)C(C)=O,"[None, None, 77.9610906509572, 92.7891283209733, None, None, 108.653810859012, None, 85.6185829779926, None, 100.106510770011, None, None, 95.3550126219869, None, None]","[-0.290412, 0.031543, -0.271466, -0.424442, 0.290085, -0.527124, -0.305806, 0.136177, 0.142531, 0.15409, 0.132199, 0.164555, 0.133302, 0.138017, 0.167427, 0.162902, 0.166421]"
CCCC(=O)N=C=O,"[89.6578584108889, 83.8791280299256, 89.57941978598, None, 97.0116363820134, None, None, 100.309823686033, None, None, 97.7194665340098, None, 90.6769330270269, None]","[-0.424961, -0.237784, -0.314049, 0.3182, -0.280544, -0.219695, 0.254987, -0.14827, 0.148797, 0.137794, 0.1378, 0.145956, 0.145981, 0.167895, 0.167894]"
OCc1ccoc1,"[84.8116064039968, 105.82249025099, None, None, None, None, None, 103.828266649032, 85.383267103016, None, 118.811926551011, 117.785321827035, 117.986752216026]","[-0.460119, -0.048891, -0.062993, -0.238745, 0.024839, -0.224499, -0.022748, 0.312477, 0.133186, 0.115393, 0.153486, 0.160174, 0.15844]"
O=C(O)CN1C=CC=NC1,"[None, 108.864026374016, None, 59.6447304500092, None, None, None, None, None, None, None, 77.2664381880346, None, 106.105496810025, 115.265245683013, 99.4764917340324, 70.3305812110321, None]","[-0.296273, 0.328189, -0.359618, -0.240598, -0.218595, -0.024639, -0.237235, -0.064129, -0.212303, -0.148255, 0.347786, 0.166853, 0.178367, 0.156102, 0.144402, 0.145453, 0.153119, 0.181376]"
CC[C@H](C(N)=O)C(=O)O,"[91.141289686996, None, None, 104.34784410104, None, None, None, 111.581767853003, 100.364416969038, None, None, 97.4766205510165, None, None, 117.948474167016, None, 113.075866782047]","[-0.434292, -0.261192, -0.206838, 0.291075, -0.486398, -0.346566, 0.377164, -0.371172, -0.393493, 0.167935, 0.143837, 0.150658, 0.152622, 0.154808, 0.178677, 0.254885, 0.290051, 0.338239]"
O=C1N=C[C@H](CO)C(=O)N1,"[None, None, None, None, None, 96.9413553740125, None, None, None, None, 101.852240808027, None, 94.0466563569729, None, 103.617423624993, 116.987130378981]","[-0.280845, 0.337755, -0.16783, -0.050409, -0.166651, -0.107521, -0.470502, 0.270577, -0.319641, -0.312613, 0.189129, 0.186758, 0.137737, 0.161735, 0.326858, 0.265462]"
c1ccc(C[C@@H]2CO2)cc1,"[None, None, None, 99.2851014890163, None, None, None, None, None, None, None, 111.339549379008, 110.96743654202, 110.991281884031, 87.1421748300339, None, None, 102.811074560031, None, None, None]","[-0.154074, -0.138009, -0.190282, 0.153821, -0.473011, 0.088513, -0.075518, -0.328045, -0.19203, -0.142349, 0.143156, 0.142939, 0.149539, 0.187513, 0.168247, 0.14364, 0.116726, 0.106632, 0.150036, 0.142556]"
CC[C@@H]1C(=O)CC(=O)C1=O,"[90.238931745027, None, None, None, None, None, None, None, None, None, 100.477368589002, None, None, 97.7696672540257, None, None, 87.8060793520342, None]","[-0.469708, -0.24363, -0.173952, 0.168786, -0.252241, -0.302002, 0.16983, -0.206744, 0.143725, -0.213445, 0.161806, 0.14901, 0.162648, 0.162758, 0.161943, 0.198803, 0.195715, 0.186696]"
CC[C@H](O)[C@H](C)O,"[89.4846659269695, None, None, None, None, None, 98.8841232379942, None, None, 98.0602039210056, None, None, 103.943728305025, None, 100.34308166302, None, None, 103.744180442994]","[-0.413061, -0.248521, 0.044699, -0.479365, 0.011724, -0.438905, -0.487648, 0.151809, 0.12766, 0.138163, 0.147693, 0.121168, 0.129296, 0.326012, 0.116485, 0.161162, 0.135322, 0.13922, 0.317086]"
CCC1CCC(O)CC1,"[88.9236728809948, 86.4776427989995, None, None, None, 96.7662803629908, None, None, None, 99.2901215610036, None, None, 96.9915560939927, None, 95.7622659629931, None, None, None, None, 92.4502734610084, 103.547142617028, None, None, None, None]","[-0.447113, -0.24131, -0.13073, -0.320596, -0.266295, 0.050566, -0.459211, -0.318726, -0.335601, 0.140578, 0.144632, 0.144414, 0.136284, 0.136858, 0.142569, 0.146711, 0.15186, 0.152414, 0.149368, 0.118389, 0.304786, 0.161081, 0.13403, 0.15367, 0.151374]"
C[C@@H]1CC(=O)N[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 101.165745962012, None, None, None, 93.3557689480051, None, 107.598340721001, None, 104.336548938997, 99.7055325189892, None]","[-0.428734, -0.144839, -0.317015, 0.297549, -0.359743, -0.338542, 0.12816, -0.449866, -0.329311, 0.148415, 0.143591, 0.151323, 0.148764, 0.164628, 0.167181, 0.244637, 0.144096, 0.309416, 0.157648, 0.162641]"
Cc1ccnc(CCO)c1,"[103.138006749026, None, None, None, None, 101.780077272995, 80.0645008189971, 98.6983805739995, None, None, 90.9342117170194, None, None, 112.737639431009, 106.371560626031, 89.4012072300375, None, 92.6058956930079, None, 105.305422834976, 112.036711878031]","[-0.477689, 0.124215, -0.161115, -0.088243, -0.341092, 0.2667, -0.333798, -0.054388, -0.487016, -0.227801, 0.143305, 0.162704, 0.161467, 0.144807, 0.141131, 0.137564, 0.155792, 0.120739, 0.120223, 0.340576, 0.15192]"
O/N=C/C1CCCCC1,"[60.6932979890014, None, 97.0750147909961, None, None, None, None, None, None, 82.2049340180148, 101.790117417005, 79.4282066930341, None, None, None, None, 97.4621878440173, None, None, None, None, None]","[-0.369602, -0.065887, -0.133375, -0.031719, -0.309067, -0.322944, -0.260819, -0.322941, -0.30927, 0.329349, 0.131408, 0.14251, 0.15503, 0.158776, 0.160752, 0.144158, 0.142062, 0.142809, 0.160765, 0.144167, 0.158791, 0.155048]"
CC1=NCCN1C,"[105.272164858024, None, None, None, None, 75.8896834420149, None, 93.7900051760502, None, None, 84.3792527030183, None, None, None, None, None, None]","[-0.533673, 0.236057, -0.270857, -0.12794, -0.218728, -0.179489, -0.374206, 0.165458, 0.162706, 0.167518, 0.127124, 0.122084, 0.126921, 0.136605, 0.153777, 0.156857, 0.149788]"
Cc1cn(O)ccc1=N,"[107.442718489037, None, None, 42.3700351890352, None, None, None, None, None, 89.5863223850339, None, None, 113.39338633603, 67.4528249370211, 114.039093097041, 113.620544594028, 93.3269035340423]","[-0.434315, 0.020591, -0.053459, 0.022393, -0.394181, -0.029848, -0.277437, 0.108641, -0.421238, 0.161135, 0.119289, 0.161666, 0.16497, 0.346435, 0.171052, 0.142736, 0.191569]"
Cc1cc1=O,"[93.1543385590143, None, None, None, None, 92.3134764989971, None, None, 95.8099566470154]","[-0.43284, 0.040293, -0.131888, 0.162198, -0.317434, 0.172413, 0.149982, 0.172416, 0.18486]"
O=C1C=C[C@H](O)O1,"[None, None, None, None, None, None, None, 117.648524864988, 115.761605302008, None, 105.002963496991]","[-0.275198, 0.313388, -0.199536, -0.10425, 0.151877, -0.430248, -0.245493, 0.169668, 0.166104, 0.124035, 0.329654]"
CC[C@H](CO)ON=C(C)C,"[90.3399606940216, None, None, 97.6096524590017, None, 55.6117301070257, None, 99.4168783790046, None, 100.329903974018, None, None, 98.0263184350198, None, None, 92.3567746200304, None, 105.226356701033, 87.5456631170496, None, None, None, None, None]","[-0.419556, -0.268193, -0.011323, -0.044241, -0.485115, -0.217876, -0.16704, 0.209627, -0.477011, -0.474282, 0.13622, 0.145409, 0.141307, 0.140717, 0.137955, 0.134107, 0.123167, 0.116452, 0.337288, 0.152325, 0.15549, 0.155152, 0.167116, 0.170411, 0.141892]"
OCCNCCOCCO,"[97.6717758499518, 81.2793582428905, 87.4854222529163, 84.9691111629202, 80.897832770855, 87.6404169758817, 90.2483443798606, 85.3788745398844, 97.3247633729005, 105.480497845926, 92.6680190838867, None, 91.6432968869056, None, 94.6371423259089, 88.7260075459231, None, 95.3750929099006, None, 95.8450971509267, None, 94.0152809069095, None, None]","[-0.479545, -0.045457, -0.198762, -0.431507, -0.159973, -0.099041, -0.352943, -0.119031, -0.054111, -0.473039, 0.323, 0.10817, 0.122715, 0.122221, 0.147329, 0.233217, 0.133019, 0.139404, 0.127436, 0.137095, 0.134749, 0.121049, 0.120054, 0.123116, 0.320834]"
CC(=O)n1cc(C)c(C)c1,"[90.2866224289779, None, None, None, None, None, None, None, None, None, 97.2218518970177, None, None, 117.01411326602, 88.9745011100091, None, None, None, None, None, None]","[-0.523693, 0.344832, -0.329556, -0.060409, -0.163459, 0.080908, -0.500431, -0.000988, -0.495298, -0.127982, 0.173542, 0.171141, 0.173464, 0.178035, 0.154907, 0.154938, 0.145156, 0.157086, 0.138391, 0.157074, 0.172344]"
CCCCNO,"[89.8021854810239, 87.9918220159933, 84.1972750930141, 70.5571119599952, 64.2537840550365, 100.201892138056, None, None, 97.5732569370222, None, 97.7646471820384, None, 94.2022785889724, None, 79.7319210490164, 72.1585149280184]","[-0.422881, -0.255547, -0.267484, -0.15776, -0.233126, -0.429541, 0.135988, 0.140385, 0.13647, 0.127383, 0.130651, 0.138723, 0.134445, 0.128647, 0.136543, 0.221045, 0.336059]"
COCC(CO)CO,"[84.0648706940273, 84.6948897300062, 86.2078139289674, 86.2165990550165, None, None, None, 95.5319701600039, None, None, 94.0987396040198, None, 97.4050845250188, None, None, None, None, None, None]","[-0.245776, -0.308621, -0.15678, -0.148712, -0.054889, -0.483133, -0.092069, -0.509904, 0.141457, 0.124506, 0.128248, 0.145863, 0.136415, 0.147629, 0.119201, 0.127944, 0.335208, 0.116096, 0.154977, 0.322338]"
CCOOC(=O)OCC,"[90.9969626170037, 77.1158360279868, 38.7104027009651, 80.0061424820017, None, None, 95.0782811529722, 91.2567513429898, 101.804550124004, None, None, 96.1268486920357, None, 96.7951457770249, None, 101.717953882009, None, None]","[-0.425084, -0.075708, -0.153672, -0.161643, 0.473414, -0.337721, -0.261637, -0.098628, -0.403353, 0.148704, 0.15625, 0.138549, 0.143834, 0.130873, 0.147477, 0.143101, 0.140009, 0.146625, 0.14861]"
OC[C@@H]1CN2CCC1CC2,"[94.8724582009925, None, None, None, None, None, None, None, None, None, None, 102.905828419006, 92.4195255200147, None, None, 96.7813405790241, None, None, None, None, None, 98.469339789007, None, None, None, None]","[-0.465469, -0.188515, -0.083565, -0.306468, -0.136549, -0.255695, -0.306169, -0.033014, -0.336368, -0.276244, 0.312047, 0.136262, 0.133019, 0.138616, 0.160481, 0.155474, 0.142997, 0.152362, 0.145093, 0.146568, 0.154889, 0.145769, 0.163086, 0.154881, 0.146509]"
CC1(C(=O)O)CCCC1,"[77.1516040410391, 89.3817544510153, None, None, None, None, None, None, None, 102.15783769104, None, None, 111.71228972503, None, None, None, None, None, None, None, None]","[-0.440836, 0.027934, 0.306111, -0.315424, -0.415184, -0.314106, -0.294994, -0.258088, -0.324281, 0.158579, 0.145237, 0.166802, 0.334843, 0.16634, 0.152344, 0.140532, 0.157544, 0.133042, 0.154719, 0.165672, 0.153216]"
N#CC1(C#N)CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 99.8222491930156, None, 97.9792552600316, None, 97.9359571390339, None, None, None, None, None]","[0.063893, -0.215057, 0.167752, -0.274142, 0.071961, -0.334716, -0.298872, -0.286629, -0.298593, -0.334932, 0.184163, 0.186468, 0.187105, 0.157267, 0.152593, 0.156829, 0.157257, 0.187073, 0.184138, 0.186443]"
CCC[C@H](C#N)NO,"[89.6848412980348, 90.2401867629882, None, None, None, None, 64.9402789009798, 99.65093923602, None, None, 97.373709074991, None, 98.9374615030022, None, None, 81.1745642400124, 74.6528632029986]","[-0.424698, -0.249492, -0.352379, 0.112947, -0.280323, 0.047317, -0.249497, -0.416339, 0.147567, 0.139073, 0.134891, 0.153347, 0.143935, 0.173876, 0.161633, 0.17778, 0.237585, 0.342776]"
Cc1ccc(N)nc1N,"[105.351858501002, None, None, None, 106.677157509008, None, None, 107.579515451013, None, 88.296791390008, None, None, 110.224465886041, 113.419741714035, 94.3246428440201, None, 94.0479113750411, None]","[-0.558476, -0.00086, -0.131675, -0.288883, 0.345805, -0.53934, -0.33831, 0.330014, -0.536088, 0.138943, 0.173057, 0.154552, 0.134611, 0.141951, 0.24531, 0.239371, 0.245198, 0.244821]"
COc1cc(N)ccc1N,"[53.8327420919872, 102.220588590953, None, None, 103.957533503026, None, None, None, 106.222213484016, None, 96.2316426950208, None, None, 111.361512194024, 84.9264405509923, None, 112.28520544201, 111.517134425988, 87.8663202160248, None]","[-0.304999, -0.33011, 0.257687, -0.292669, 0.249892, -0.557721, -0.256216, -0.203038, 0.157133, -0.550867, 0.147154, 0.15308, 0.150853, 0.161222, 0.232633, 0.232869, 0.13599, 0.136977, 0.248102, 0.232031]"
CC(C)=NOCC(=O)O,"[99.873704930957, None, None, 54.957238219966, None, None, None, 111.672129148989, 88.4837890719996, None, None, None, None, None, 85.7660475930126, None, 114.87870013899]","[-0.455978, 0.224405, -0.473081, -0.207057, -0.218698, -0.140497, 0.31655, -0.311148, -0.379492, 0.177047, 0.144061, 0.171445, 0.162266, 0.161078, 0.15728, 0.15307, 0.16169, 0.357057]"
CC(C)(C)c1ccc[nH]1,"[74.3805242969728, None, None, 105.002335987992, None, None, None, None, None, 100.066977703004, None, None, None, None, None, None, None, None, 116.77816988201, 117.404423864034, 117.760221467027, 92.1729144830309]","[-0.503306, -0.068425, -0.405785, -0.405409, 0.211794, -0.215895, -0.229534, -0.090917, -0.31544, 0.164286, 0.164389, 0.151596, 0.148964, 0.124049, 0.161, 0.124164, 0.148909, 0.160966, 0.150496, 0.131193, 0.153647, 0.239258]"
CCc1coc(N)c1C,"[None, None, None, None, None, 112.110130431024, None, 110.282824223036, None, 99.8310343190647, None, None, None, None, 117.829247457031, 76.2693263870195, None, 87.5431530810203, None, None]","[-0.394901, -0.348284, 0.059279, -0.037472, -0.234444, 0.235398, -0.55263, -0.021341, -0.5233, 0.140164, 0.139013, 0.136497, 0.134885, 0.153085, 0.146689, 0.243969, 0.24618, 0.168022, 0.155823, 0.15337]"
CC(C)OCCOCCO,"[85.9235523519717, None, 85.900962027993, 85.8896668659859, 82.2777250619737, 86.4035967370081, 88.6274886329935, 85.4096224810208, 97.5293313069904, None, None, None, 93.304313210028, None, None, None, 94.047283866007, None, 95.0582008650229, None, 95.7472057470312, None, 94.1119172930222, None, 106.222213484016]","[-0.432559, 0.022845, -0.409139, -0.30216, -0.098062, -0.088344, -0.338214, -0.124146, -0.049273, -0.47599, 0.143481, 0.149133, 0.151061, 0.115164, 0.145099, 0.132259, 0.143102, 0.127633, 0.121582, 0.12582, 0.126914, 0.134358, 0.118653, 0.119954, 0.118923, 0.321906]"
CC(C)(C)N1CC(O)C1,"[80.4008456430396, None, None, 78.8935690249928, None, None, 99.4902969319976, None, None, 100.910977308013, None, None, None, None, None, None, None, None, None, None, 96.9683382610157, 102.078771557026, None, None]","[-0.414324, -0.051942, -0.432226, -0.414197, -0.154275, -0.257249, 0.105105, -0.468134, -0.257116, 0.143611, 0.149831, 0.152767, 0.146106, 0.152231, 0.146113, 0.149799, 0.143587, 0.152691, 0.130884, 0.147302, 0.133503, 0.31782, 0.13085, 0.147264]"
CNCC(=O)OC(C)(C)C,"[84.9145178799867, 80.2439683930077, 84.389292846993, None, 99.9464959749872, None, 88.1417966670426, None, None, 91.7945265560232, None, None, 97.0800348630191, 78.9268270020159, None, 102.172897907002, None, None, None, None, None, None, None, None]","[-0.336214, -0.337444, -0.262288, 0.378241, -0.372304, -0.262226, 0.099612, -0.451473, -0.449995, -0.40075, 0.135646, 0.139394, 0.147957, 0.219841, 0.178625, 0.166557, 0.182215, 0.148219, 0.151193, 0.151276, 0.181839, 0.147581, 0.151919, 0.140874, 0.151706]"
O=CC(=O)C1CC1,"[None, 73.7611729140027, None, None, None, None, None, 87.5080125770376, 102.148425056028, None, None, None, None]","[-0.238634, 0.079408, 0.222134, -0.298436, -0.206003, -0.232793, -0.232764, 0.125725, 0.166501, 0.147365, 0.160061, 0.147365, 0.160072]"
c1noc2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, 114.81657674804, 89.0083865960306, None, 97.726369133028, None, 97.8286531000195, None, 86.364691179035, None]","[-0.116958, -0.108673, -0.145104, 0.18463, -0.025742, -0.289731, -0.294675, -0.288915, -0.304269, 0.148625, 0.155778, 0.149537, 0.154559, 0.150122, 0.154609, 0.151049, 0.163483, 0.161673]"
N#Cc1ccc[nH]c1=O,"[None, None, None, None, None, None, None, None, None, 111.484503957999, 116.058417059008, 111.92438776703, 99.1702673420208]","[0.040318, -0.22966, 0.045939, -0.088824, -0.226109, 0.025419, -0.260012, 0.243954, -0.328302, 0.179473, 0.160605, 0.174787, 0.262413]"
O=C(NO)c1cccnc1,"[None, 79.6867404009521, None, 102.159720218, None, None, None, None, None, None, 82.5149234640169, 77.2061973240083, None, 112.677398567019, 106.399798530995, None]","[-0.400685, 0.302907, -0.1573, -0.399116, -0.003014, -0.15559, -0.155241, -0.039619, -0.204849, -0.06653, 0.26429, 0.354199, 0.183108, 0.149316, 0.151503, 0.176622]"
C[C@@H]1O[C@H](O)[C@H](O)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.831911174035, None, None, None, None, 105.854493210052, None, 106.394778459044, 100.565219849066, None, None, 105.176155981053]","[-0.405851, -0.010391, -0.295468, 0.051094, -0.480122, 0.139363, -0.518999, -0.343728, 0.033184, -0.480832, 0.159174, 0.132584, 0.141658, 0.124035, 0.115921, 0.331087, 0.143749, 0.336949, 0.16149, 0.172816, 0.14564, 0.346647]"
C[C@]1(C#N)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 102.17980050602, None, None, 98.7241084430058, None, 98.134249982997, None, 97.6134175129922, None, 90.6417925230086, None]","[-0.416383, 0.086242, -0.300063, 0.059855, -0.334454, -0.29424, -0.291151, -0.333233, 0.211524, -0.258754, 0.161464, 0.172407, 0.167022, 0.172681, 0.182047, 0.154017, 0.183525, 0.163053, 0.156747, 0.161325, 0.196367]"
NCCNC1CCCCC1,"[87.8500049820303, 74.1602686379939, 84.0171800100051, 82.4138945149866, None, None, None, None, None, None, 98.8583953690235, None, 90.6380274690181, None, 89.3585366180026, None, 93.6356379620119, 91.1689000830333, None, None, None, None, 97.624712675035, None, None, None, None, None]","[-0.523225, -0.177672, -0.189588, -0.382092, -0.016269, -0.328095, -0.28503, -0.278085, -0.287994, -0.279667, 0.216735, 0.234203, 0.136188, 0.1336, 0.132626, 0.115106, 0.20657, 0.127676, 0.134148, 0.162229, 0.144284, 0.141571, 0.142566, 0.143362, 0.145545, 0.141382, 0.15487, 0.135054]"
CC1(C(=O)O)OCCCO1,"[82.662388079037, 85.0789252379996, None, None, None, None, None, None, None, None, 103.08215844806, None, None, None, None, None, 100.299156033024, None, None, None]","[-0.380891, 0.161643, 0.303803, -0.273761, -0.378364, -0.277846, -0.156407, -0.250555, -0.162446, -0.332995, 0.156089, 0.138065, 0.170773, 0.353944, 0.167385, 0.151071, 0.145574, 0.145583, 0.154821, 0.164513]"
C/C=C/CO/C=C/C,"[102.003470477002, None, None, 48.4556174710086, 100.37696714897, None, 105.91536158297, 87.1126819070013, None, None, 106.517770223018, 108.573489707, 82.2457221030188, None, 107.999946481022, 111.006342099993, 86.4788978169964, None, None]","[-0.427598, -0.100483, -0.13664, -0.142917, -0.265257, 0.031917, -0.16693, -0.44759, 0.146914, 0.145262, 0.135254, 0.129728, 0.136854, 0.141658, 0.132426, 0.131878, 0.14054, 0.130104, 0.14229, 0.142589]"
C[C@@H]1CCCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 109.408076676998, None, None, None, None, None, 98.6243345120081, None, 97.3680614940052, None, 97.5883171530199, None, 97.3071931210162, None, None, 110.79800911202]","[-0.456103, -0.135355, -0.32396, -0.271495, -0.281852, -0.331085, -0.11926, 0.301604, -0.324488, -0.411868, 0.142671, 0.172039, 0.143849, 0.144761, 0.186676, 0.139176, 0.141963, 0.141989, 0.143928, 0.16383, 0.170652, 0.160779, 0.170039, 0.331509]"
N#CCCC=C1CCCC1,"[None, None, 67.2470019850057, 101.37847151301, None, None, None, None, None, None, 92.1911122440207, None, 83.2629141920189, None, 107.366789900015, 83.6670299879974, None, 96.6075205859993, None, None, None, None, None]","[0.029454, -0.198464, -0.224655, -0.355551, -0.146666, 0.052701, -0.30666, -0.270485, -0.272756, -0.351426, 0.174751, 0.176757, 0.174541, 0.170971, 0.148046, 0.154189, 0.148786, 0.142085, 0.141996, 0.143366, 0.14252, 0.170572, 0.15593]"
CCCOC(=O)C=C(C)C,"[90.3550209100549, 87.447144204013, 93.9770028580061, 98.9035760170164, None, 105.856375737012, None, None, None, 100.214442318024, None, None, 98.045771214042, None, 95.6298615640421, None, 110.345575123021, 86.2027938570157, None, None, None, None, None]","[-0.436953, -0.217271, -0.113144, -0.267469, 0.390951, -0.37625, -0.276004, 0.13368, -0.43082, -0.456118, 0.139182, 0.139143, 0.146226, 0.134754, 0.134748, 0.140155, 0.140178, 0.145428, 0.139443, 0.152549, 0.153423, 0.146042, 0.190007, 0.148118]"
Cc1c(C)c(=O)[nH][nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 79.5650036550097, None]","[-0.427668, -0.014312, -0.014562, -0.427804, 0.290345, -0.360643, -0.228294, -0.228257, 0.290252, -0.360667, 0.171601, 0.134443, 0.170594, 0.170588, 0.134521, 0.171658, 0.264096, 0.264107]"
CC(C)N(CCN)CCO,"[82.7150988350465, None, 74.3466388110227, 76.9200532200174, 72.1221194060389, 86.2090689470355, 78.1832288370028, 79.3761234460229, 96.1337512910183, None, None, None, 93.1725363200397, None, None, None, 91.4537891690274, None, 88.3739749970272, None, 100.215697336021, None, 94.5674888270134, None, 91.947638752029, None, 104.383612114021]","[-0.387913, -0.122808, -0.403973, -0.238092, -0.241562, -0.175324, -0.554808, -0.269815, -0.023248, -0.472666, 0.130606, 0.145672, 0.142991, 0.133136, 0.151074, 0.141883, 0.144877, 0.139844, 0.174389, 0.123847, 0.148831, 0.233109, 0.2273, 0.16536, 0.140319, 0.122348, 0.108304, 0.316318]"
C#CCN1CCCC1,"[None, None, 66.116230767007, None, None, None, None, None, 131.566674485019, 76.930093363992, None, 90.2928975189978, None, 96.025192234007, None, None, None, None, None]","[-0.094974, -0.090354, -0.324362, -0.160913, -0.228966, -0.255102, -0.236464, -0.246849, 0.205147, 0.167394, 0.155618, 0.138301, 0.15506, 0.138369, 0.131448, 0.128117, 0.137266, 0.139324, 0.141939]"
NC(=O)C1(C(N)=O)CC1,"[97.8606560590457, None, 95.9693439330054, None, None, None, None, None, None, 111.000067010045, None, None, None, 106.788226602049, None, None, None]","[-0.528325, 0.324433, -0.366667, -0.132158, 0.324363, -0.528324, -0.366614, -0.231837, -0.231875, 0.275911, 0.259264, 0.275882, 0.259255, 0.161258, 0.172108, 0.161218, 0.172107]"
CC(C)C1=C(O)CCC1=O,"[77.7075770150266, None, 106.308809726047, None, None, None, None, None, None, None, None, None, None, 87.5268378470258, None, None, None, 83.7348009600403, 86.8736009780342, None, 93.0765274430324, None]","[-0.423142, -0.135394, -0.423115, -0.053605, 0.156214, -0.397134, -0.233688, -0.302246, 0.217377, -0.339084, 0.138333, 0.179541, 0.140081, 0.068755, 0.140041, 0.138306, 0.179617, 0.328075, 0.152675, 0.152639, 0.157888, 0.157867]"
O=C(O)OC(=O)OC(=O)O,"[None, None, None, 94.5103855080149, None, None, None, None, None, None, None]","[-0.27372, 0.431073, -0.383395, -0.248813, 0.452059, -0.216131, -0.248981, 0.431134, -0.273832, -0.383406, 0.357009, 0.357002]"
C=C[C@H](C)[C@H](O)C=C,"[None, None, None, None, None, None, None, 109.275044769013, None, 106.786971584017, None, 100.592830244996, None, None, None, 104.728114555007, 108.202004379011, 109.297007583993, None]","[-0.280873, -0.173071, -0.116315, -0.420642, 0.04549, -0.476499, -0.184929, -0.275051, 0.130324, 0.125005, 0.167108, 0.143593, 0.147134, 0.16276, 0.134066, 0.125826, 0.317154, 0.166815, 0.127644, 0.13446]"
CC(C)OC(=O)[C@@H]1CN1,"[89.0485471720005, None, 95.9894242209903, 105.422767017965, None, None, None, None, None, None, None, None, 97.2400496580074, None, None, None, None, 103.656956692, None, 96.6351309820009]","[-0.395348, 0.016489, -0.437161, -0.260384, 0.344553, -0.378577, -0.083145, -0.15164, -0.360977, 0.14865, 0.146327, 0.140838, 0.143735, 0.144834, 0.14549, 0.170337, 0.150044, 0.128294, 0.145364, 0.242277]"
O=C(O)C1C2CCC1CC2,"[None, 110.350595195008, 98.9675819349975, None, None, None, None, None, None, None, None, 111.682169293035, 94.9803897490053, None, None, None, None, None, None, None, None, None, None]","[-0.317135, 0.297066, -0.408208, -0.196602, -0.070412, -0.296172, -0.305889, -0.047822, -0.320622, -0.325833, 0.334117, 0.166603, 0.149577, 0.14648, 0.142085, 0.144541, 0.146104, 0.145882, 0.137976, 0.174687, 0.161016, 0.142563]"
C=C1CCC(C)(C)CC1,"[None, None, None, None, 85.9549278019638, None, None, None, None, 110.287844294988, None, 84.8367067640048, None, 98.0602039210056, None, 99.2963966510234, None, None, None, None, None, None, None, None, None]","[-0.294945, 0.132446, -0.380301, -0.293829, 0.026348, -0.470388, -0.426271, -0.294062, -0.379929, 0.115598, 0.115594, 0.144279, 0.173455, 0.159092, 0.150561, 0.152334, 0.15235, 0.147481, 0.147672, 0.147649, 0.147474, 0.159063, 0.150583, 0.144296, 0.17345]"
CCC[C@H](CC)C(C)=O,"[89.3472414560311, 87.4408691139932, None, None, 89.1207107070323, None, 83.9927071589955, None, 99.0604532670484, None, None, 97.158473488035, None, 97.2720526170336, None, None, 97.0047337830308, None, 100.255230403028, None, None, 94.5254457240482, None, None]","[-0.432863, -0.263194, -0.296879, -0.163392, -0.242274, -0.461562, 0.170143, -0.426615, -0.287731, 0.136629, 0.143129, 0.14209, 0.150306, 0.134453, 0.143723, 0.169649, 0.158954, 0.136941, 0.161772, 0.141065, 0.14835, 0.161535, 0.159736, 0.155759, 0.160275]"
Nc1cccccc1=O,"[None, None, None, None, None, None, None, None, None, 91.3803706160344, None, 107.088175904005, 106.478237156011, 109.285712422021, 105.466692648033, 109.225471558031]","[-0.476193, 0.16233, -0.213798, -0.126065, -0.177399, -0.064267, -0.256398, 0.319583, -0.415871, 0.289975, 0.244655, 0.135343, 0.139563, 0.144593, 0.145642, 0.148308]"
CN(N)c1ncncc1N,"[56.1350726129528, 55.8859515400111, 82.9843001959733, None, None, None, None, None, 104.500956296903, None, 93.2164619500001, None, None, 77.9830534660445, None, 107.682426926967, 105.91347905601, 86.9438819860352, None]","[-0.336662, -0.126851, -0.504903, 0.270483, -0.303403, 0.00012, -0.238907, -0.094112, 0.16421, -0.552767, 0.153238, 0.162946, 0.130445, 0.241708, 0.258622, 0.133472, 0.131191, 0.280403, 0.230766]"
C/C=C/[C@@H]1C=CC(=O)O1,"[102.409468799975, None, None, None, None, None, None, None, None, 87.4873047800186, None, None, 106.220958466019, 109.182173436997, None, 114.750060794029, 117.354223144018]","[-0.427722, -0.081631, -0.206264, 0.052843, -0.116236, -0.205828, 0.313383, -0.290512, -0.266269, 0.131801, 0.150026, 0.151581, 0.164352, 0.144219, 0.154347, 0.166892, 0.165018]"
C[C@H](O)CNC(=O)[C@H](C)O,"[None, None, None, 102.700005466884, 100.238287659893, None, None, None, None, 100.686956594901, None, None, None, 104.303290961902, 93.3971845419005, None, 109.106244847904, None, 100.827518610903, None, None, 103.737905352903]","[-0.423455, 0.105897, -0.483426, -0.272173, -0.332012, 0.377034, -0.479858, 0.024071, -0.456027, -0.493602, 0.154074, 0.138394, 0.128407, 0.103483, 0.349759, 0.147033, 0.187912, 0.267987, 0.147996, 0.176785, 0.163312, 0.139323, 0.329086]"
CCCC1(C)COCOC1,"[88.3570322539986, 87.085071510964, 88.2742010658867, 89.1596162649698, None, None, None, None, None, None, 100.253975384996, None, None, 96.3533794409989, None, 97.2933879230154, None, 100.188086940019, None, None, None, None, 94.5072479630228, None, None, None]","[-0.430113, -0.25221, -0.363546, 0.092777, -0.487841, -0.176784, -0.307786, 0.040861, -0.307835, -0.150685, 0.138034, 0.144031, 0.138153, 0.144841, 0.138676, 0.15569, 0.154336, 0.150221, 0.176835, 0.150943, 0.155433, 0.14908, 0.138564, 0.109878, 0.14995, 0.148499]"
CCCC1=CC(=O)CCC1,"[89.330926222001, 73.1863746699915, 98.9675819349262, None, None, None, None, None, None, None, 99.4200159239967, None, None, 96.9909285849943, None, 83.2089484180125, None, 111.76249044501, 91.2391810909985, None, 97.4314399029879, None, 83.4191639330168, None]","[-0.432127, -0.248387, -0.35449, 0.134865, -0.225452, 0.242943, -0.3082, -0.309412, -0.297515, -0.350664, 0.145358, 0.142102, 0.138248, 0.140817, 0.147585, 0.152396, 0.162235, 0.147338, 0.158938, 0.160554, 0.161037, 0.149365, 0.179456, 0.163009]"
NC(N)=NO,"[107.999318972023, None, None, 67.1083224959991, None, None, None, None, 81.1419337720234]","[-0.553832, 0.38674, -0.55667, -0.211007, -0.423285, 0.252341, 0.247766, 0.273139, 0.251749, 0.333059]"
CN1C(C)(C)CCC1(C)C,"[75.8012046729886, None, 78.0520794560128, None, None, None, None, None, None, None, 87.8098444060247, None, None, None, None, None, None, None, None, 96.2404278210343, None, None, None, None, None, None, None, None, None]","[-0.404066, -0.135118, -0.00727, -0.403625, -0.455981, -0.295491, -0.311835, 0.079986, -0.437163, -0.470842, 0.152676, 0.147961, 0.154192, 0.138982, 0.144094, 0.134316, 0.154383, 0.155625, 0.152466, 0.160302, 0.153047, 0.148402, 0.152372, 0.153133, 0.141319, 0.143357, 0.151299, 0.143416, 0.160064]"
COc1cccc(=O)cc1,"[57.8293469129556, 96.7750654890043, None, None, None, None, None, None, None, None, 94.934581592014, None, None, 109.749441573028, 105.236396845008, 109.381721298993, 107.67552432802, 103.122946533029]","[-0.235291, -0.310678, 0.243058, -0.179904, -0.067046, -0.237221, 0.279058, -0.344459, -0.225555, -0.139063, 0.141443, 0.150195, 0.132854, 0.15913, 0.151182, 0.154961, 0.157335, 0.170002]"
C1CN2NN=NC2=N1,"[None, None, None, None, None, None, None, None, None, 79.8028295660514, None, 93.5063711080172, None, 63.3884491440454]","[-0.148771, -0.192618, -0.152372, -0.114378, -0.007879, -0.142538, 0.159596, -0.232039, 0.141529, 0.139567, 0.146473, 0.144096, 0.259333]"
C=CCNC1CCCCC1,"[None, 91.0139053599609, 69.2324404610224, 84.0598506219687, None, None, None, None, None, None, 109.549893710996, None, 106.861017646008, 75.533258330023, None, 94.6107869480111, 89.812853133997, None, None, None, None, 97.7533520199956, None, None, None, None, None]","[-0.295387, -0.132004, -0.164098, -0.368108, -0.012753, -0.326679, -0.284707, -0.277282, -0.288618, -0.295122, 0.125513, 0.130699, 0.141633, 0.11635, 0.143926, 0.207265, 0.128031, 0.134489, 0.162261, 0.140927, 0.143537, 0.143168, 0.142047, 0.141309, 0.144985, 0.159637, 0.138979]"
C=CC(=O)N[C@H](O)C(=O)O,"[None, 105.044379090957, None, None, None, None, None, None, 118.423498479993, 110.324239816968, None, 110.112769284002, 111.662716514013, None, 110.590303633009, None]","[-0.263688, -0.203995, 0.497266, -0.493741, -0.333706, -0.039714, -0.471934, 0.385097, -0.346925, -0.37475, 0.168399, 0.15129, 0.140053, 0.25969, 0.189909, 0.355835, 0.380913]"
NN1CCCC1=O,"[79.5637486369773, None, None, None, None, None, None, 81.3326965080411, None, None, None, 96.6194432570405, None, 93.8326757880495, None]","[-0.462942, -0.067885, -0.137579, -0.299426, -0.280199, 0.231022, -0.371652, 0.250849, 0.25469, 0.139419, 0.13812, 0.146956, 0.14568, 0.157499, 0.155448]"
CC(C)[C@@H]1CCC[C@H](N)C1,"[86.1193351600481, None, None, None, None, None, None, None, None, None, None, None, None, 94.5423884670411, None, None, None, None, 96.917510032037, None, 97.3109581750424, None, 97.8788538200354, None, None, 99.2807089260274, None, 97.2475797660241, None]","[-0.472776, -0.081424, -0.441817, -0.10405, -0.348425, -0.288606, -0.310723, 0.046088, -0.568037, -0.377405, 0.150453, 0.14857, 0.147201, 0.129503, 0.141315, 0.141081, 0.146127, 0.145438, 0.164584, 0.152385, 0.142143, 0.146367, 0.137042, 0.157633, 0.133896, 0.225025, 0.225247, 0.169044, 0.144123]"
CCCN(CCO)C(=O)O,"[91.9903093640996, 82.4659777621048, 94.8881459261312, None, 82.026093953074, 97.8656761311043, 100.365044478143, None, None, 99.8473495530949, None, None, 97.5500391041165, None, 93.5308439591338, None, 93.1537110501585, None, 91.367192927246, None, 109.403684114152, 112.261360100142]","[-0.437176, -0.243815, -0.283618, -0.170467, -0.294427, -0.051913, -0.479777, 0.486504, -0.469353, -0.448353, 0.151037, 0.149217, 0.145435, 0.150286, 0.140755, 0.192045, 0.169527, 0.162695, 0.189541, 0.119988, 0.123481, 0.351085, 0.347303]"
Cc1ccc(C(N)=O)cn1,"[100.432815449972, None, None, None, None, None, None, None, None, None, 90.6957582970507, None, None, None, None, 110.725218068025, None, None]","[-0.438381, 0.196131, -0.207136, -0.143692, 0.004318, 0.316855, -0.503776, -0.355476, -0.081862, -0.225997, 0.157743, 0.15895, 0.130068, 0.146857, 0.157567, 0.260759, 0.253219, 0.173853]"
C[C@@H]1OC(=O)[C@H](O)C1(C)C,"[None, None, None, None, None, None, None, 88.9349680430019, None, None, 100.921017452024, None, None, None, None, 107.373692499033, None, None, None, None, None, None]","[-0.450968, 0.02656, -0.221288, 0.304482, -0.310332, -0.050104, -0.469219, 0.00494, -0.424279, -0.514145, 0.16281, 0.151545, 0.165133, 0.143227, 0.155581, 0.337774, 0.150502, 0.173244, 0.146729, 0.164868, 0.181911, 0.17103]"
Nc1cc(C2CC2)ncn1,"[109.804662365031, None, None, 110.443466526988, None, None, None, None, None, None, None, 102.103244408035, None, 113.528928280045, 102.084419138011, None, None, None, None, 105.818097688037]","[-0.524852, 0.36822, -0.288405, 0.195077, -0.166764, -0.24029, -0.239764, -0.315543, 0.017059, -0.299301, 0.258689, 0.248907, 0.154071, 0.11788, 0.155088, 0.134567, 0.154663, 0.134421, 0.136279]"
Cn1ccc(C#N)c1,"[85.4560581470106, None, None, None, None, None, None, None, 93.7467070550168, None, None, None, None, 119.43002291602]","[-0.330511, -0.054598, -0.083746, -0.237259, 0.070981, -0.293786, 0.019302, -0.097764, 0.169164, 0.159377, 0.155933, 0.174816, 0.15725, 0.19084]"
C1=CCCC=CC1,"[None, None, None, None, None, None, None, 104.906954620019, 105.064459379014, 83.5735311470194, None, None, None, None, None, 73.6124532810215, None]","[-0.129958, -0.172072, -0.21606, -0.331452, -0.149355, -0.111378, -0.313782, 0.128957, 0.132116, 0.146251, 0.137573, 0.143413, 0.163029, 0.133059, 0.13356, 0.163856, 0.142244]"
CC1(C)CCCCCC1=O,"[77.8581791750387, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2521011460327, None, 96.9972036750142, None, 97.0894474980309, None, 96.4970790020284, None, 91.5090099610306, None]","[-0.428189, -0.086909, -0.425535, -0.32249, -0.275257, -0.302881, -0.284707, -0.304617, 0.224691, -0.285859, 0.144639, 0.164586, 0.156851, 0.146158, 0.144591, 0.167622, 0.164214, 0.164214, 0.160022, 0.14727, 0.146278, 0.151878, 0.147645, 0.169727, 0.154648, 0.161412]"
CC[C@](C)(O)C(C)(C)C,"[87.2990520799945, None, None, None, None, 82.7966750050189, None, None, 98.7661515460424, None, None, 95.6430392530445, None, 98.5383657790468, None, None, 102.966696792031, 98.8678080040354, None, None, None, None, None, None, None, None]","[-0.464341, -0.297234, 0.233767, -0.521423, -0.45275, -0.065251, -0.471411, -0.464134, -0.386288, 0.162966, 0.151774, 0.141691, 0.145439, 0.141909, 0.167411, 0.172005, 0.15082, 0.307636, 0.163173, 0.149608, 0.151368, 0.167313, 0.156277, 0.132656, 0.145276, 0.135524, 0.146218]"
O=C1C[C@@H]2OCCN12,"[None, None, None, None, None, None, None, None, None, 98.8295299550251, None, None, 94.1564704320167, None, 96.2542330189995, None]","[-0.279831, 0.187684, -0.296359, 0.138198, -0.320865, -0.092619, -0.238642, -0.140476, 0.159808, 0.159495, 0.125699, 0.13967, 0.132196, 0.151535, 0.174507]"
C=C(CC)C(C)C,"[None, 95.4365887919593, 76.660892002994, 93.8157330449852, 75.2000510510082, None, 109.719948650031, None, 85.8620564700199, None, 99.6528217630153, None, None, 83.6513422630013, None, None, None, None, None, None]","[-0.329386, 0.104943, -0.278913, -0.487225, -0.136398, -0.418971, -0.458912, 0.118709, 0.130888, 0.157404, 0.14424, 0.144117, 0.151, 0.156842, 0.123037, 0.142881, 0.134572, 0.150091, 0.146867, 0.154879, 0.149335]"
C=C[C@@H]1CC(=O)O1,"[None, None, None, None, None, None, None, 109.992287556021, None, 107.497311772007, None, 99.3892679830386, None]","[-0.298452, -0.112374, 0.095646, -0.349713, 0.283452, -0.255679, -0.248348, 0.139801, 0.134935, 0.149999, 0.133543, 0.163424, 0.163765]"
C=C[C@H](C)C(C)C,"[None, None, None, None, 86.6389126120561, None, 109.332148088047, None, 104.980373173048, None, 99.6923548300582, None, None, 94.7243660770454, None, None, None, None, None, None]","[-0.290808, -0.164564, -0.150198, -0.43405, -0.057971, -0.445429, -0.476538, 0.130011, 0.127188, 0.161412, 0.146356, 0.140594, 0.144318, 0.152363, 0.129487, 0.158265, 0.13894, 0.142637, 0.147231, 0.150855, 0.149899]"
CC/C=N/N(C)C,"[72.9096432010125, 91.2322784919803, None, 58.2579355599793, 71.2461168420034, None, 100.283468307993, None, None, 81.3753671200048, None, 98.5967241160064, 90.7239962020151, None, None, None, None, None]","[-0.418958, -0.254931, -0.095906, -0.125694, -0.064098, -0.315461, -0.393679, 0.140843, 0.139073, 0.132215, 0.131479, 0.13744, 0.108784, 0.154286, 0.13554, 0.130537, 0.14644, 0.157555, 0.154534]"
C/C=N\NCCC,"[None, None, 62.0449523750131, None, None, 89.6302480149943, 83.0301083530003, None, None, 99.5543028500143, None, 90.8576556189987, None, 97.6184375850152, None, 99.0083700200015, None, None]","[-0.523503, -0.065998, -0.108386, -0.249611, -0.171904, -0.238291, -0.424525, 0.173366, 0.155007, 0.143704, 0.133336, 0.214515, 0.134645, 0.139033, 0.1538, 0.123483, 0.136588, 0.151198, 0.123542]"
N#CC1=CNCCC1,"[None, None, None, None, None, None, None, None, 111.462541143019, 87.4245538800344, 89.0460371360068, None, 98.7423062040313, None, 84.2932839700214, None]","[0.001405, -0.27208, 0.013017, 0.009197, -0.338872, -0.170668, -0.281779, -0.296664, 0.16729, 0.240899, 0.152128, 0.14775, 0.149291, 0.157097, 0.160849, 0.161141]"
C/N=C1\CCCN1C,"[79.4539345620048, None, None, None, None, None, 83.3331951999841, None, 85.5313592269988, None, None, 92.4352132450107, None, 96.9507680090244, None, None, None, 90.7258787290104, None, None]","[-0.33701, -0.284394, 0.197041, -0.366821, -0.289441, -0.169102, -0.149234, -0.338765, 0.14079, 0.143599, 0.11565, 0.170618, 0.16853, 0.144, 0.142995, 0.13093, 0.137053, 0.16947, 0.139849, 0.134244]"
CN1CCN(C)C(=O)C1,"[81.0183144990501, None, None, None, 97.3184882830591, None, None, None, None, 92.4766288390489, None, None, 91.473869457048, None, 91.3527602199971, None, 92.7878733030478, None, None, 81.0923605610415, None]","[-0.356746, -0.194552, -0.240686, -0.15267, -0.146236, -0.349163, 0.28389, -0.401836, -0.248997, 0.147836, 0.143392, 0.136551, 0.148315, 0.151578, 0.141389, 0.139524, 0.143629, 0.187183, 0.145322, 0.16219, 0.160085]"
CC1(C)C=CC=CC=C1,"[None, None, None, None, None, None, None, None, None, 100.487408733013, None, None, None, None, None, None, None, 107.187322326004, None, None, None]","[-0.506876, 0.021643, -0.404783, -0.165804, -0.101067, -0.16985, -0.169644, -0.101182, -0.165861, 0.157977, 0.160322, 0.157969, 0.144304, 0.144316, 0.164987, 0.145848, 0.13597, 0.134952, 0.134954, 0.135973, 0.145854]"
C=COC(=O)OCC,"[None, 105.702008522938, 80.8413569609975, None, 105.058811797992, 95.7723061070035, None, 113.447979619035, None, 112.319090928032, 96.71231458902, None, 101.684695905022, None, None]","[-0.34925, 0.051908, -0.245374, 0.490248, -0.366363, -0.261106, -0.099531, -0.403137, 0.141915, 0.147853, 0.168548, 0.144873, 0.144919, 0.139861, 0.147314, 0.147322]"
CC(C)[C@]12CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.6001275830347, None, None, None, 99.5436351970056, None, 93.0351118490299, None, 94.9534068620021, None, None, None, None]","[-0.415668, -0.256618, -0.43988, 0.333467, -0.39234, -0.288935, -0.304995, -0.309656, -0.000696, -0.330501, 0.143725, 0.156153, 0.138863, 0.150036, 0.163659, 0.145601, 0.139754, 0.162826, 0.156716, 0.16184, 0.149526, 0.150937, 0.157563, 0.159415, 0.143213, 0.125996]"
C=CC(=O)OCCN,"[None, 103.891645058014, None, None, 95.8281544079695, 81.6728063860028, 88.0495528440258, 110.565830782, None, 111.983373613023, 99.5530478320175, None, 90.2288916010167, None, 99.5963459530152, None]","[-0.24941, -0.19411, 0.396852, -0.349764, -0.288853, -0.108023, -0.17849, -0.554248, 0.144786, 0.162225, 0.15344, 0.147048, 0.159625, 0.130738, 0.161362, 0.236901, 0.229919]"
OCOCc1ccccc1,"[99.883745075003, 89.6961364600063, None, 98.8540028059989, None, None, None, None, None, None, 103.627463769039, 96.5108842000292, None, 83.3131149120348, None, 111.417360495026, 110.843189760013, 111.218440142028, None, None]","[-0.473512, 0.065699, -0.320918, -0.133992, 0.00966, -0.183546, -0.123573, -0.152932, -0.139455, -0.164383, 0.313748, 0.137316, 0.122015, 0.145357, 0.160367, 0.163022, 0.143145, 0.143297, 0.142723, 0.145963]"
O=CC[C@H](O)C=O,"[None, 84.5185597010233, None, None, None, None, None, 89.6095402180109, None, None, 108.282325531022, 91.7769563039962]","[-0.283438, 0.107959, -0.275307, -0.004472, -0.476626, 0.110825, -0.299422, 0.117442, 0.170867, 0.181058, 0.162036, 0.339146, 0.149931]"
CCC1CNC1,"[90.6706579370071, 89.8090880799887, None, None, None, None, 100.078272864993, None, None, 96.7392974759876, None, 98.1781756130109, None, None, 92.9089825399917, None, None]","[-0.41629, -0.277371, -0.115271, -0.175096, -0.366681, -0.145496, 0.139168, 0.141692, 0.138083, 0.125177, 0.134728, 0.133791, 0.121352, 0.124604, 0.205691, 0.116116, 0.115803]"
COCCN1CCOCC1,"[84.4024705360667, 83.8891681740429, 78.1022801760645, 80.4510463630199, None, None, None, None, None, None, 95.4146259770504, None, None, 92.3417144040685, None, 89.5568294620727, None, 92.0053695800616, None, 95.4748668410767, None, None, None, None, None]","[-0.248219, -0.307202, -0.095296, -0.199581, -0.188887, -0.224522, -0.105146, -0.307212, -0.110236, -0.220583, 0.124896, 0.126167, 0.140433, 0.119133, 0.127537, 0.144456, 0.145052, 0.139349, 0.141029, 0.128382, 0.132466, 0.129569, 0.131051, 0.14182, 0.135545]"
CCCCC/C=C/CCO,"[89.3014332989684, 86.0239537919679, 88.2936538449803, 74.4595904309872, 100.061330121983, None, 101.887381312009, 74.0115490049413, 97.2971529770059, 100.171771706025, None, None, 97.1139203490048, None, 95.0218053430078, None, 97.6102799680001, None, 84.1037762520004, None, 106.008860424019, 106.337047631047, 85.9863032520273, None, 93.2145794230405, None, 105.595959502027]","[-0.425994, -0.23403, -0.278952, -0.288173, -0.270808, -0.170136, -0.178176, -0.304458, -0.054221, -0.469456, 0.135745, 0.135685, 0.142018, 0.130025, 0.130672, 0.136482, 0.136297, 0.147747, 0.139547, 0.143935, 0.151943, 0.156133, 0.138064, 0.149683, 0.137256, 0.119078, 0.127395, 0.316701]"
CCOC(=O)CCCC#N,"[90.5464111549641, 96.5058641279706, 102.505477677018, None, 94.9057161779799, 88.0413952270108, 84.3779976849858, None, None, 101.556684068988, None, None, 96.3345541710107, None, 93.8722088549853, None, 99.4576664640086, None, 92.8594093290098, None]","[-0.402926, -0.102349, -0.262925, 0.381936, -0.356792, -0.362265, -0.268394, -0.275615, -0.200544, 0.025419, 0.143539, 0.147785, 0.139772, 0.142431, 0.14309, 0.204394, 0.174373, 0.172277, 0.166232, 0.174007, 0.216556]"
Cc1ccc2ncoc2c1,"[103.03948783599, None, None, None, None, None, None, None, None, None, None, 89.3710867980423, None, None, 111.485758976031, 113.150540353037, 116.316950767033, 113.532693334035]","[-0.481323, 0.134023, -0.160266, -0.221712, 0.114405, -0.242811, 0.095114, -0.241155, 0.179221, -0.252456, 0.159101, 0.139034, 0.158608, 0.14706, 0.154766, 0.161438, 0.156953]"
C=C[C@]1(C)CC=C(C)O1,"[None, None, None, None, None, None, 109.094322177005, None, None, 108.912972075999, None, 106.884235479021, 101.908716617991, None, None, 82.6830958760203, None, 116.500810903997, 87.903970756001, None, None]","[-0.300533, -0.136866, 0.261503, -0.536931, -0.248725, -0.29423, 0.266548, -0.471864, -0.318007, 0.135163, 0.132505, 0.147231, 0.170828, 0.15558, 0.163965, 0.144834, 0.137932, 0.140032, 0.152873, 0.142452, 0.155711]"
CN1CCCN(C)C1,"[81.9093772789406, None, None, None, None, None, None, None, 91.7085578231332, None, None, 90.9040912850241, None, 99.9741063710245, None, None, None, None, None, None, 87.5161701940527, None]","[-0.36427, -0.152206, -0.209828, -0.24483, -0.209856, -0.152222, -0.364284, -0.251616, 0.132944, 0.141108, 0.14264, 0.134709, 0.139372, 0.13656, 0.134734, 0.13473, 0.139374, 0.142662, 0.141095, 0.132941, 0.135138, 0.161103]"
CCCC/C=N/C,"[89.2506050699897, 87.9893119799639, 77.7414625010124, 89.3409663659756, None, 75.266567004983, 100.03622976201, None, None, 97.1189404209922, None, 97.3517462600108, None, 86.5680040950211, None, 95.5344801959975, 87.6278667960204, None, None]","[-0.425371, -0.239539, -0.299332, -0.245113, -0.08848, -0.166145, -0.285478, 0.133895, 0.136054, 0.142606, 0.137298, 0.135019, 0.141344, 0.14357, 0.147588, 0.149114, 0.092482, 0.101898, 0.144674, 0.143913]"
C=NCC(C)(C)OC,"[None, 74.2123518850051, 71.613209607004, 86.0835671469957, None, 84.556837749998, 83.3306851640261, 97.277072689021, None, 83.663892443041, None, None, None, None, None, None, None, 93.8759739090115, None, None]","[-0.155904, -0.164892, -0.211548, 0.138102, -0.431881, -0.475303, -0.299002, -0.256229, 0.126926, 0.09932, 0.151294, 0.14754, 0.139684, 0.148606, 0.15434, 0.179039, 0.151073, 0.151363, 0.121095, 0.14464, 0.141736]"
CC(=O)Nc1ncccn1,"[88.8810022689955, None, 96.9099799239847, 115.050010095985, None, None, None, None, None, None, 96.8911546540322, None, None, 109.88372849901, 105.503088170012, 115.148529009022, None]","[-0.42425, 0.312482, -0.340744, -0.319721, 0.419977, -0.283016, -0.030689, -0.186461, -0.034727, -0.303337, 0.158902, 0.15609, 0.158899, 0.259397, 0.155868, 0.14917, 0.152162]"
C#CC(=O)/C=C/C,"[None, 113.168110605028, None, None, None, 102.76087383998, 131.211504391024, None, 105.488027954014, 83.4888174320193, None, None]","[-0.103004, -0.048613, 0.174419, -0.299976, -0.24883, -0.034851, -0.428646, 0.21538, 0.151553, 0.167319, 0.157387, 0.15741, 0.140452]"
CCc1cncc(CC)n1,"[79.8392250878881, 98.5609561029897, None, None, None, None, None, None, None, None, 100.603497898041, None, None, 86.4544249660225, None, 106.544753110022, None, None, None, None, None, None]","[-0.417436, -0.289728, 0.161071, -0.085554, -0.191081, -0.085442, 0.16098, -0.290027, -0.417394, -0.259717, 0.139966, 0.138686, 0.154897, 0.131496, 0.148055, 0.143998, 0.14404, 0.131548, 0.148069, 0.139988, 0.154895, 0.138688]"
C=C1C(=O)NC1(C)C,"[None, None, None, None, None, None, None, None, 108.621807900021, None, 107.745805336021, None, None, None, None, None, None]","[-0.326323, -0.048334, 0.276858, -0.314218, -0.367042, 0.170925, -0.410388, -0.410306, 0.13858, 0.155036, 0.237488, 0.145099, 0.148072, 0.155717, 0.155712, 0.145078, 0.148048]"
CCCC(C)(C)C(N)=O,"[None, None, 77.9341077639897, 79.8166347640165, None, 82.8537783239818, 99.3880129650061, None, 100.141023765031, None, None, 96.8566416590123, None, 95.6932399730247, None, None, None, None, None, None, None, 111.161964332028, None]","[-0.431799, -0.230085, -0.3368, -0.060044, -0.408192, -0.45324, 0.317142, -0.491633, -0.346278, 0.134862, 0.13683, 0.145724, 0.152092, 0.142473, 0.136731, 0.162861, 0.125415, 0.155618, 0.167403, 0.147452, 0.158729, 0.167093, 0.251309, 0.256338]"
C=CC[C@H](C)CCC,"[None, 99.0202926910428, None, None, None, 86.957687184036, 88.1311290140696, 109.175270838086, None, 104.78396285608, 83.5478032780844, None, None, 99.6998849380748, None, None, 97.0342267060634, None, 96.0954732420793, None, 100.099608171064, None, None]","[-0.30808, -0.112266, -0.344392, -0.096567, -0.447103, -0.289865, -0.247924, -0.428832, 0.129767, 0.126335, 0.143737, 0.164639, 0.1702, 0.133725, 0.146283, 0.141447, 0.145585, 0.155558, 0.141563, 0.136132, 0.12611, 0.138283, 0.139882, 0.135784]"
C=C=COC,"[None, None, None, None, None, None, 90.9354667349984, 95.8262718810099, None, None]","[-0.338666, 0.021821, -0.007493, -0.266319, -0.24118, 0.143663, 0.14475, 0.129961, 0.143827, 0.130996, 0.13864]"
O[C@@H]1CN=CNC1,"[None, None, None, None, None, None, None, 103.35637988101, None, 85.3989548280121, None, 104.572492323043, 97.0248140710158, 90.6700304280444, None]","[-0.469168, 0.013888, -0.210119, -0.304495, 0.03483, -0.353259, -0.147684, 0.329263, 0.137051, 0.159288, 0.140767, 0.138659, 0.238735, 0.140373, 0.151871]"
O=c1[nH]c2cncnc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 96.3728322200211, 106.704140396012, 108.217064595009, 103.769908312036]","[-0.332335, 0.323982, -0.336559, 0.09785, -0.077027, -0.229296, 0.035067, -0.242266, 0.247858, -0.311922, 0.258032, 0.154003, 0.146865, 0.265746]"
CCCN(CCO)N=O,"[89.9640828030075, 79.7300385220211, 68.8126369400122, 69.5311347450173, 76.7029351060305, None, 43.1010831740087, None, 100.373202095051, None, None, 95.1121666389937, None, 88.1618769550276, None, 86.3954391200644, None, 89.8040680080192, None, 102.984267044022]","[-0.430626, -0.232585, -0.241582, 0.000573, -0.208394, -0.116256, -0.471535, 0.071552, -0.37749, 0.150946, 0.138531, 0.140659, 0.154074, 0.140861, 0.149003, 0.177853, 0.158401, 0.166004, 0.173977, 0.131799, 0.324234]"
COCOCOCOC,"[None, 89.3654392170208, 91.2002755329897, 88.5816804760378, None, None, None, None, 96.078530499015, None, None, 97.7370367860368, None, 98.3181101200321, None, None, None, None, None, None]","[-0.251505, -0.315717, 0.055503, -0.327242, 0.032344, -0.327147, 0.055517, -0.315702, -0.251563, 0.124503, 0.14083, 0.145956, 0.123618, 0.14062, 0.147259, 0.147201, 0.123623, 0.140596, 0.124511, 0.140845, 0.14595]"
C[C@@H]1OCOC1=O,"[None, None, None, None, None, None, None, 102.405076237022, None, None, None, 94.333427969998, None]","[-0.419852, -0.011922, -0.307443, 0.096637, -0.24215, 0.301258, -0.280341, 0.160409, 0.154091, 0.149185, 0.141795, 0.118158, 0.140174]"
NC1=NON/C1=C(/N)N=O,"[None, None, None, None, None, None, None, 53.5089474480199, None, None, 86.7380590340198, None, 52.7088734729711, None, None]","[-0.531807, 0.198546, -0.101896, -0.091799, -0.130536, 0.119652, 0.122855, -0.632323, 0.046483, -0.36592, 0.299479, 0.261276, 0.292151, 0.256577, 0.257263]"
NC(=O)NCNC(N)=O,"[102.509242731009, None, None, None, None, None, None, None, 109.270652206024, None, 110.500569846022, None, None, None, None, None]","[-0.539882, 0.468842, -0.434593, -0.392575, -0.116689, -0.392411, 0.468703, -0.539845, -0.434547, 0.251714, 0.262443, 0.261625, 0.18076, 0.180724, 0.261572, 0.262453, 0.251705]"
c1cc2n(c1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 117.378695995027, 117.22997636201, 117.524905592015, 94.1752957020048, None, 98.0752641370032, None, 97.2883678510281, None, 97.6090249500033, None, 88.2283929090024, None]","[-0.238996, -0.212129, 0.107831, -0.03453, -0.124033, -0.277395, -0.255337, -0.282935, -0.258309, -0.377075, 0.131449, 0.13052, 0.158277, 0.174451, 0.15288, 0.141295, 0.157147, 0.143817, 0.14581, 0.155555, 0.140915, 0.151625, 0.169167]"
CC(C)[C@@H]1CN1,"[86.6909958589959, None, None, None, None, None, None, None, None, 96.270548252994, None, None, None, None, 104.815965814999, None, 93.2760753049923]","[-0.432768, -0.131836, -0.423534, -0.056849, -0.1525, -0.389518, 0.156825, 0.131888, 0.141576, 0.128175, 0.135481, 0.144729, 0.142747, 0.142932, 0.124253, 0.116793, 0.221608]"
Nc1nnc2nc[nH]n12,"[114.689192421005, None, None, None, None, None, None, None, None, None, 81.7863855150015, None, 114.342807453023, 65.5470801040172]","[-0.55915, 0.269382, -0.189806, -0.179131, 0.192266, -0.239975, 0.052095, -0.260898, -0.054807, 0.255529, 0.266594, 0.173897, 0.274005]"
C[C@@H]1CC(=O)CCN1,"[None, None, None, None, None, None, None, None, 101.048401778987, None, None, None, 91.30130448202, None, 90.7202311479889, None, 91.1350145970118, None, 95.9009454519997]","[-0.452274, -0.037486, -0.300798, 0.249786, -0.283515, -0.280123, -0.22322, -0.368696, 0.151681, 0.144382, 0.140743, 0.14373, 0.149111, 0.161092, 0.149877, 0.152968, 0.141655, 0.152147, 0.20894]"
O=C1CN=C2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 76.6665395840154, None, 88.2848687190024, None, 98.0520463039905, None, 97.8663036399957, None, 90.8469879659899, None]","[-0.344249, 0.219096, -0.168319, -0.256313, 0.154377, -0.301415, -0.285611, -0.289304, -0.219345, -0.12946, 0.159103, 0.158927, 0.171393, 0.169677, 0.158808, 0.154835, 0.154069, 0.158033, 0.170387, 0.165309]"
CC(C)c1cn[nH]c1,"[78.4492926530087, None, 106.211545831007, None, None, None, None, None, None, None, None, 86.1676533530331, None, None, None, None, 107.634736243016, 118.242775888022]","[-0.404637, -0.177187, -0.404472, -0.032751, -0.090329, -0.220681, -0.103971, -0.086489, 0.146624, 0.140163, 0.137174, 0.117658, 0.146571, 0.140133, 0.137186, 0.144553, 0.250313, 0.160141]"
COC(=O)/C=C/C(C)C,"[93.6676409210024, None, None, 106.410466184004, None, 100.323628883998, 71.2216439910296, None, None, None, None, 111.539097241004, 108.350096503029, 78.5082784990025, None, None, None, None, None, None]","[-0.251444, -0.27449, 0.398505, -0.353559, -0.2505, -0.092514, -0.125971, -0.415061, -0.415184, 0.15063, 0.150613, 0.142509, 0.148709, 0.18355, 0.126211, 0.14956, 0.144598, 0.144827, 0.144626, 0.149575, 0.14481]"
C[C@@H]1CCN2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 104.933937507022, None, None, None, None, None, 91.1977654970317, None, 91.0076302700124, None, 105.918499128033, None, None, None, None]","[-0.432556, -0.089808, -0.31861, -0.235445, -0.170525, -0.233773, -0.2722, 0.01282, -0.385145, 0.141622, 0.139713, 0.141801, 0.138373, 0.141881, 0.152234, 0.14737, 0.151789, 0.120865, 0.138741, 0.136463, 0.133214, 0.127476, 0.147874, 0.165827]"
CN(C)CC(C)(C)O,"[77.0631252720485, None, 80.9474059820152, 77.0129245520326, 81.7230071059831, None, 96.3257690449972, 91.0659886070077, None, None, None, None, None, 92.5732652250189, None, None, None, None, None, None, None, 106.246058826027]","[-0.352786, -0.261618, -0.359295, -0.30469, 0.239346, -0.416977, -0.489948, -0.473815, 0.143384, 0.140373, 0.156296, 0.146629, 0.155404, 0.142496, 0.163558, 0.168104, 0.134667, 0.144805, 0.151276, 0.151627, 0.155283, 0.145095, 0.320787]"
C=C1OC(=O)C(C)=C1C,"[None, None, None, None, None, 112.898281734961, None, None, None, 113.249059266002, None, 86.0145411569916, None, None, None, None, None]","[-0.406682, 0.308026, -0.244501, 0.292872, -0.276225, -0.009727, -0.451614, 0.024459, -0.513942, 0.151512, 0.158093, 0.168401, 0.168436, 0.133048, 0.143933, 0.176993, 0.176918]"
CC1=CC(=O)O[C@]1(C)O,"[111.134353935991, None, None, None, None, None, None, None, None, 88.215842729034, None, None, 117.543730862003, 101.830905502009, None, None, 105.288480092019]","[-0.466093, 0.079927, -0.229818, 0.316877, -0.284646, -0.249022, 0.23992, -0.44134, -0.430892, 0.151939, 0.186233, 0.164115, 0.159062, 0.158617, 0.157707, 0.158918, 0.328495]"
C=C[C@H](N)CC(=O)O,"[None, None, None, None, 94.7739392879915, None, 111.498936664998, 108.097837885024, None, 106.354617883002, None, 100.741549878013, None, 92.9397304810211, None, 113.424761786022]","[-0.270164, -0.20408, 0.017143, -0.574948, -0.315623, 0.333666, -0.327594, -0.405807, 0.132512, 0.144227, 0.15984, 0.169514, 0.227311, 0.238555, 0.162531, 0.179645, 0.33327]"
Cc1cccc(=O)n1O,"[109.528558405015, None, None, None, None, None, None, None, None, 89.9954582530353, None, None, 115.135351319984, 110.232623502985, 114.972198980039, 87.6460645570101]","[-0.434345, 0.151627, -0.225215, -0.07683, -0.248439, 0.286368, -0.469317, 0.099299, -0.399684, 0.143036, 0.172991, 0.172987, 0.1537, 0.150322, 0.156776, 0.366724]"
C#CCCCCCCN,"[None, 124.731846457011, 78.2742176420227, 89.1313783600411, 87.7452109790452, 87.6705374080197, 81.0634951470431, 86.405479264039, None, 88.2101951480483, None, 98.5534259950444, None, 97.4113596150386, None, 96.4010701250211, None, 97.5167811270221, None, 90.2508544160326, None, 98.3262677370472, None]","[-0.114735, -0.098383, -0.354673, -0.255805, -0.290429, -0.296803, -0.25163, -0.144233, -0.551643, 0.204457, 0.160969, 0.160256, 0.149327, 0.15009, 0.140317, 0.142684, 0.142009, 0.138502, 0.146025, 0.126616, 0.127209, 0.117993, 0.22536, 0.226521]"
C1=CCCCC=1,"[None, None, None, None, None, None, 98.9198912509931, 66.8824192559988, None, None, None, None, None, None]","[0.028957, -0.192828, -0.26553, -0.286014, -0.225095, -0.20762, 0.143113, 0.138289, 0.155575, 0.14107, 0.145899, 0.145521, 0.137074, 0.141589]"
CC(C)(C)C(=O)OO,"[78.438625, None, None, None, None, 82.1672834780385, 49.2054907260058, 101.542878871023, None, None, None, None, None, None, None, None, None]","[-0.429279, -0.071882, -0.425541, -0.440893, 0.369387, -0.373413, -0.107315, -0.318224, 0.152579, 0.158778, 0.167139, 0.154626, 0.169531, 0.153079, 0.156779, 0.167002, 0.165972, 0.351675]"
Cc1cccc(=N)n1C,"[105.713931193979, None, None, None, None, None, None, None, None, 86.1199626690108, None, None, 114.41057842503, 109.824115144017, None, 97.8135928839861, 92.0499227190204, None, None]","[-0.548323, 0.203549, -0.236685, -0.122604, -0.230389, 0.211694, -0.489083, -0.084092, -0.326722, 0.147672, 0.176981, 0.177002, 0.141041, 0.143552, 0.146185, 0.1982, 0.151132, 0.17047, 0.170421]"
CC1(C)CCC(C)(C)C1O,"[None, None, None, None, None, None, None, None, 92.9146301209774, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2207339839659, 101.030204018033]","[-0.437039, 0.007647, -0.416694, -0.318875, -0.319794, 0.024826, -0.436046, -0.477287, -0.043984, -0.456455, 0.139034, 0.152053, 0.14839, 0.145364, 0.153017, 0.133922, 0.153713, 0.1502, 0.165178, 0.149529, 0.159762, 0.14411, 0.148569, 0.144842, 0.151081, 0.15996, 0.16347, 0.311506]"
O=C1C=CC=C(O)C1=O,"[None, None, None, None, None, 118.820711676989, None, None, None, 113.439194493022, 108.907952004012, 112.922754586006, 85.8538988530049]","[-0.233481, 0.203501, -0.245235, -0.06328, -0.210046, 0.163969, -0.403755, 0.215159, -0.269595, 0.16398, 0.161181, 0.165737, 0.351865]"
Cc1nonc1CC(=O)O,"[113.736633759055, None, None, None, None, None, 84.9170279160517, None, 112.668613441041, None, 93.4455027350639, None, None, 88.7122023480293, None, 113.599836797044]","[-0.502154, 0.095756, -0.074794, -0.04714, -0.074822, 0.11206, -0.402502, 0.358123, -0.315118, -0.40008, 0.192969, 0.167279, 0.154755, 0.199599, 0.194348, 0.341721]"
CCCC1=NCCN1,"[89.265037776989, None, 103.711549975005, None, None, None, None, None, 100.573377466045, None, None, 96.4092277420005, None, 90.6606177930324, None, 84.9157728980192, None, 89.8818791240011, None, 89.9057244660122]","[-0.405492, -0.297228, -0.326495, 0.171643, -0.246753, -0.13541, -0.171345, -0.361615, 0.151281, 0.140617, 0.138182, 0.144387, 0.134958, 0.15808, 0.168457, 0.123084, 0.127451, 0.131122, 0.124819, 0.230257]"
CC(=O)NC(C)(C)CN,"[87.7828615189858, None, 98.4988327120396, 98.82137233801, 82.9397470570144, None, None, 90.7792169940184, 97.2293820050344, None, None, 108.433555200033, None, None, None, None, None, None, 92.8136011720185, None, 99.2744338360432, None]","[-0.463244, 0.411343, -0.419081, -0.366136, 0.112988, -0.445151, -0.461842, -0.21392, -0.577664, 0.158635, 0.124993, 0.157056, 0.255827, 0.1372, 0.143595, 0.191449, 0.135466, 0.190905, 0.144299, 0.144717, 0.158787, 0.239865, 0.239912]"
C[C@@H]1CC(C)(C)NCN1,"[None, None, None, 80.409003260019, None, None, None, None, None, 100.849481426026, None, None, None, 99.2587461110471, None, None, None, None, None, None, None, 95.9586762800323, 88.8477442920438, None, 95.3161070640495]","[-0.459045, -0.007837, -0.326394, 0.083086, -0.433831, -0.424827, -0.330511, -0.194219, -0.359792, 0.149223, 0.136463, 0.135893, 0.141465, 0.150037, 0.146282, 0.158606, 0.136079, 0.143149, 0.14147, 0.158476, 0.140938, 0.204666, 0.160326, 0.144615, 0.205681]"
Nc1ncncc1NC=O,"[107.492919209018, None, None, None, None, None, None, 79.5035077730223, None, None, 92.8782345990337, None, 107.236895537022, 106.987774464045, 91.3019319910184, 93.4756231670235]","[-0.561005, 0.332663, -0.282873, 0.035227, -0.23763, -0.056803, 0.13116, -0.431812, 0.209704, -0.343701, 0.261899, 0.25443, 0.144748, 0.185719, 0.260489, 0.097786]"
CCCCCC1=NCCO1,"[88.36267983502, 87.1898655139848, 88.3815051049725, 80.7516231739031, 106.429918962991, None, None, None, None, None, 100.111530842034, None, None, 96.1463014710223, None, 96.8811145100219, None, 97.2682875630075, None, 89.4972161070092, None, 86.0446615890226, None, 92.9334553910012, None]","[-0.424054, -0.231672, -0.296329, -0.269834, -0.281342, 0.209319, -0.247812, -0.162565, -0.089714, -0.290754, 0.141167, 0.135521, 0.134094, 0.130951, 0.128859, 0.138259, 0.141802, 0.140208, 0.160679, 0.161357, 0.162422, 0.129216, 0.130564, 0.121751, 0.127904]"
C#C[C@H](OC(C)=O)C(C)C,"[None, None, None, 101.07914971991, 94.9446217359886, None, None, 90.0036158699791, None, 131.732336860993, None, 97.3078206300147, None, None, 96.7913807229988, None, None, None, None, None, None]","[-0.089394, -0.107077, -0.059156, -0.266569, 0.374955, -0.45549, -0.336622, -0.134032, -0.443008, -0.437052, 0.21084, 0.196185, 0.16352, 0.159683, 0.15867, 0.159191, 0.147595, 0.149063, 0.158252, 0.15429, 0.147133, 0.149024]"
CCCN1CCO[C@@H]1CC,"[89.0491746809989, 80.5746656359932, 76.729917992998, None, None, None, None, None, 90.6298698520031, None, 100.187459431021, None, None, 96.8578966770092, None, 91.8472373119971, None, 92.229390293031, None, 93.4266774650044, None, None, 97.8173579380123, None, 100.267153073998, None, None]","[-0.435635, -0.240677, -0.238922, -0.161645, -0.283536, -0.021438, -0.32846, 0.07604, -0.208468, -0.434944, 0.144674, 0.136472, 0.139706, 0.134478, 0.144236, 0.137052, 0.140789, 0.148187, 0.142112, 0.111087, 0.109008, 0.110791, 0.116661, 0.135775, 0.130298, 0.157893, 0.138464]"
C=CCCCC1=CCC=C1,"[None, 99.6666269609804, 74.8718638440164, 75.6167170269907, 105.156703202031, None, None, None, None, None, 109.56871898102, None, 105.024298803008, 84.4991069220011, None, 97.7445668940177, None, 85.7785977730166, None, 114.886857756005, 80.5181898260287, None, 114.366652794999, 113.36514843103]","[-0.3094, -0.093522, -0.284062, -0.286575, -0.340565, 0.093382, -0.242058, -0.205138, -0.202315, -0.161251, 0.127514, 0.120498, 0.135979, 0.165172, 0.136859, 0.151744, 0.149207, 0.158722, 0.158126, 0.141289, 0.147936, 0.149799, 0.14264, 0.146017]"
CC[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, None, 99.9577911369944, None, None, 97.8487333880044, None, None, 96.1513215430096, None, 94.4714799500061, None]","[-0.422951, -0.282308, -0.15809, -0.063652, -0.232662, 0.319118, -0.288576, -0.357233, 0.147943, 0.148961, 0.142563, 0.139352, 0.143107, 0.150429, 0.141268, 0.129104, 0.172927, 0.1707]"
CCN/N=C(/C)CC,"[82.5845769630907, 72.2934293630701, 60.3858185791, None, 92.8292888971216, 90.6455575770705, 72.4779170090681, 100.687584104114, None, None, 90.6938757700198, None, 83.1882406211004, 84.5775455471241, None, None, 82.3147480931299, None, 98.8596503871273, None, None]","[-0.425784, -0.152791, -0.235711, -0.142946, 0.14668, -0.444067, -0.419244, -0.39482, 0.157814, 0.134039, 0.119956, 0.141393, 0.133145, 0.206494, 0.13536, 0.149879, 0.147943, 0.175956, 0.14321, 0.144574, 0.131137, 0.147784]"
N[C@@H]1NC(=O)NC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 101.65708550902, None, None, 108.520778951026, 119.17148920796]","[-0.521774, 0.034391, -0.342084, 0.373133, -0.341571, -0.321055, 0.240602, -0.265118, 0.144169, -0.203587, 0.248888, 0.2456, 0.170434, 0.266841, 0.271132]"
CC(C)N(N=O)C(N)=O,"[84.2650460649856, None, None, 46.4500987069713, None, 73.1957873049678, None, None, None, None, None, 95.3600326940099, None, None, None, None, None]","[-0.42158, -0.092792, -0.421288, -0.007754, 0.073347, -0.329818, 0.413058, -0.506024, -0.372372, 0.170353, 0.148555, 0.14431, 0.184323, 0.14856, 0.14436, 0.170209, 0.286732, 0.26782]"
CCCCCC=C(C)C,"[88.6726692811291, 87.4540468030669, 88.1217163790933, 72.6529920200541, 98.7523463480772, None, 98.1863332300795, None, None, None, None, 96.5799101901403, None, 96.6796841211024, None, 97.1509433800184, None, 82.668035660094, None, 106.342695212104, 87.1660201721164, None, None, None, None, None]","[-0.424748, -0.234492, -0.272339, -0.25721, -0.389661, -0.124957, 0.07746, -0.441186, -0.455836, 0.134948, 0.135089, 0.140288, 0.129062, 0.128762, 0.13398, 0.134271, 0.145344, 0.143347, 0.150693, 0.160764, 0.132344, 0.131953, 0.143629, 0.143319, 0.150769, 0.134764, 0.149644]"
CC1=CCC(C)(C)O1,"[None, None, None, None, None, None, None, None, 88.3124791150397, None, None, 116.56230678602, 82.685605912014, None, None, None, None, None, None, None]","[-0.467303, 0.280528, -0.307356, -0.237595, 0.177499, -0.456488, -0.429583, -0.313912, 0.151633, 0.141849, 0.154163, 0.138413, 0.142152, 0.133869, 0.143965, 0.156678, 0.149715, 0.143017, 0.150609, 0.148147]"
C=CC[C@H](O)C(=C)C,"[None, 100.186831922022, None, None, None, None, 100.476741080004, 109.467690032026, None, 105.451004923001, 85.5006112860051, None, None, 104.226107355026, 110.341182559996, None, 88.1317565229967, None, None]","[-0.303863, -0.099452, -0.32889, 0.062512, -0.465968, 0.001094, -0.271635, -0.493572, 0.121195, 0.128939, 0.154924, 0.165059, 0.153621, 0.135379, 0.317071, 0.119116, 0.127064, 0.171697, 0.13996, 0.165749]"
O=C1CCCC(=O)N1O,"[None, None, None, None, None, None, None, 79.7501188100061, None, 93.213324405008, None, 98.1286024020112, None, None, None, 87.5067575590052]","[-0.277838, 0.258057, -0.316351, -0.310902, -0.308088, 0.295675, -0.380956, 0.017775, -0.363886, 0.173781, 0.174399, 0.172361, 0.158401, 0.176217, 0.176677, 0.354677]"
COC[C@@H]1COC(C)(C)O1,"[84.827921638027, 86.2260116900284, None, None, None, None, 86.3025677880135, None, None, None, 95.7183403330327, None, None, 94.5624687550261, None, None, 93.8376958600368, None, None, None, None, None, None, None]","[-0.244418, -0.309197, -0.117165, 0.044784, -0.106323, -0.312936, 0.264289, -0.388978, -0.399934, -0.331454, 0.128395, 0.141766, 0.126884, 0.134274, 0.128164, 0.122945, 0.144681, 0.126074, 0.146312, 0.139513, 0.138749, 0.150688, 0.144505, 0.128381]"
CC(=O)[C@@H]1O[C@@H]1C,"[85.5395168439425, None, None, None, None, None, None, 93.309333282051, None, None, None, None, 98.6381397100446, None, None]","[-0.428237, 0.195816, -0.287001, 0.003919, -0.324136, 0.053423, -0.412859, 0.158907, 0.156249, 0.166693, 0.15393, 0.126125, 0.153196, 0.15643, 0.127543]"
CC[C@@H]1O[C@@H]1C(C)=O,"[87.9127558820145, None, None, None, None, 86.3621811430057, None, None, 100.585927646049, None, None, 95.5671106640222, None, None, None, 93.2886254850319, None, None]","[-0.436472, -0.25177, 0.029688, -0.325155, 0.015131, 0.194333, -0.426955, -0.290792, 0.14581, 0.167584, 0.139109, 0.145512, 0.12417, 0.13554, 0.151573, 0.158135, 0.158513, 0.166045]"
C1=C[C@@H]2CC=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 111.942585528019, 112.019769135003, None, 84.8467469080151, None, None, None, None, None, None]","[-0.159429, -0.199521, -0.074006, -0.240983, -0.159244, -0.199722, -0.073948, -0.240898, 0.135675, 0.14221, 0.130372, 0.132703, 0.132913, 0.135671, 0.142192, 0.130378, 0.132921, 0.132717]"
NC1=NC(=O)CO1,"[121.984612055027, None, None, None, None, None, None, 112.986132995024, None, None, None]","[-0.501554, 0.446506, -0.299901, 0.198795, -0.301752, -0.12343, -0.28886, 0.276453, 0.285255, 0.154242, 0.154246]"
C[C@@H]1OC(N)=NC1=O,"[None, None, None, 121.467544639013, None, None, None, None, 101.741171715022, None, None, None, 111.763117954009, None]","[-0.415145, -0.008516, -0.29151, 0.453916, -0.506934, -0.307034, 0.213204, -0.311685, 0.168552, 0.149936, 0.144576, 0.15145, 0.275094, 0.284097]"
CC(=O)ON=C(C)C,"[None, None, None, 55.6305553769782, None, None, None, 97.2381671310122, None, None, 89.6704085910356, None, None, None, None, None]","[-0.465249, 0.342443, -0.277587, -0.202583, -0.081496, 0.18803, -0.467514, -0.460918, 0.159759, 0.157479, 0.157517, 0.167925, 0.16786, 0.142814, 0.153854, 0.153821, 0.163843]"
CCCCC(=O)OC(C)C,"[89.5787922769815, 88.010019776983, 85.3914247199954, 93.0790374789904, None, 102.597093991001, 95.616683875004, 89.0353694829981, None, 99.7594982929956, None, None, 97.3241358640091, None, 98.1562127980129, None, 92.4439983709886, None, 97.1321181099946, None, None, None, None, None, None]","[-0.429968, -0.256686, -0.263729, -0.321961, 0.354496, -0.351052, -0.26759, 0.012799, -0.434287, -0.396469, 0.132344, 0.142336, 0.140143, 0.152659, 0.124241, 0.159631, 0.139844, 0.171056, 0.166529, 0.14173, 0.141993, 0.143259, 0.169579, 0.144727, 0.138917, 0.145457]"
C[C@@H]1CC[C@H](O)O1,"[None, None, None, None, None, None, None, 101.795764998027, None, None, None, 97.599612315027, None, 99.0868086450175, None, None, 105.066969415007]","[-0.437497, 0.070191, -0.292887, -0.280619, 0.185364, -0.47124, -0.323822, 0.137215, 0.145987, 0.140974, 0.115706, 0.152866, 0.142783, 0.142889, 0.148723, 0.110513, 0.312854]"
CC[C@H](O)C1CC1,"[90.6317523789626, None, None, None, None, None, None, 99.9138655069983, None, None, 98.2039034819995, None, None, 104.912602201005, 105.988152627, None, None, None, None]","[-0.460612, -0.229804, 0.025251, -0.462557, -0.185572, -0.291946, -0.281942, 0.149872, 0.147527, 0.139155, 0.144286, 0.138206, 0.131411, 0.310352, 0.14562, 0.149384, 0.141988, 0.147433, 0.141948]"
CC(C)[C@@H]1OCOO1,"[89.4746257829949, None, None, None, None, None, None, None, None, None, None, 95.5143999080125, None, None, None, None, None, None]","[-0.444464, -0.096165, -0.476819, 0.198702, -0.34089, 0.097613, -0.183861, -0.184546, 0.147228, 0.141647, 0.159725, 0.141101, 0.146365, 0.164464, 0.154076, 0.130527, 0.111864, 0.133432]"
CC(C)(N)C1CCCCC1,"[81.5793075450249, None, 85.3211437120301, 76.8698525000014, None, None, None, None, None, None, None, None, None, None, None, None, 98.8257649010345, None, 95.2157056240176, None, None, None, None, 97.4326949210204, None, None, None, None, None]","[-0.458833, 0.163608, -0.507523, -0.551176, -0.131353, -0.329504, -0.282875, -0.265309, -0.282898, -0.337125, 0.149103, 0.142359, 0.149862, 0.145247, 0.147598, 0.173237, 0.227771, 0.227189, 0.144894, 0.156474, 0.171922, 0.139196, 0.143523, 0.137748, 0.139495, 0.143754, 0.139302, 0.153943, 0.150375]"
C/C(C=O)=C/N(C)C,"[97.5876896440215, 95.1749175390136, None, None, 95.3336773160051, 65.5508451580077, None, 88.5848180210299, None, None, 84.5969983260393, 98.902948508018, 89.605147655022, None, None, None, None, None]","[-0.451763, -0.037482, 0.070545, -0.328864, -0.010293, -0.124002, -0.311929, -0.401907, 0.153371, 0.118862, 0.153329, 0.09541, 0.133256, 0.153853, 0.141354, 0.147034, 0.144489, 0.173303, 0.181434]"
O=C1CC[C@H](O)CN1,"[None, None, None, None, None, None, None, None, 91.4293163180178, None, 98.4862825319999, None, None, 104.928289926001, 90.0324812840132, None, 111.726094922995]","[-0.35934, 0.294227, -0.389686, -0.246213, 0.036392, -0.460551, -0.201314, -0.361697, 0.169227, 0.184652, 0.153541, 0.150291, 0.149051, 0.321386, 0.166868, 0.150338, 0.242828]"
CC(C)CCON,"[87.0329882639885, None, 86.2755849010103, None, 56.5398159180011, 56.4237267530088, None, None, None, 94.2750696330026, None, None, None, 97.8041802490099, None, 93.6939962990072, None, 82.1641459330108, None]","[-0.451666, -0.123578, -0.427925, -0.250604, -0.078725, -0.276248, -0.405551, 0.141949, 0.14472, 0.151332, 0.128868, 0.140139, 0.142115, 0.141415, 0.145249, 0.144854, 0.119902, 0.127086, 0.243655, 0.243013]"
CC(=O)C[C@H](C)CC(C)C,"[84.4445136389962, None, 83.4630895629772, None, None, None, 85.6380357569791, 87.1716677529594, None, 95.0506707570063, None, None, 89.1043954730022, None, None, 99.8843725840014, None, None, 97.6956211919986, None, 94.6239646370135, None, None, None, None, None, None]","[-0.464188, 0.287336, -0.301138, -0.399498, -0.096324, -0.441001, -0.358583, -0.113944, -0.432313, -0.444549, 0.150309, 0.160518, 0.159023, 0.176499, 0.17182, 0.170559, 0.143645, 0.146185, 0.153692, 0.180895, 0.145764, 0.136453, 0.141991, 0.136779, 0.143989, 0.144142, 0.141474, 0.160467]"
CCCCC(CC)=C(C)C,"[89.1627538099619, 87.5167977029798, 72.9146632729998, None, 94.0981120949857, 74.1659162190153, None, 96.830913790006, None, 100.078272865011, None, None, 97.01916649003, None, 97.1666311050144, None, 87.9798993450234, None, 84.0498104780297, None, 99.9389658670062, None, None, 85.3901697019986, None, None, None, None, None]","[-0.424552, -0.231897, -0.267134, -0.455485, 0.137013, -0.385975, -0.384824, 0.077305, -0.483112, -0.483401, 0.135698, 0.140239, 0.135339, 0.130022, 0.128768, 0.147752, 0.148492, 0.15838, 0.178026, 0.140858, 0.155469, 0.137875, 0.138113, 0.13771, 0.156804, 0.146885, 0.140682, 0.139588, 0.157304, 0.148056]"
C=C(C)C(CC)CC,"[None, 98.943109083988, 95.3556401309853, 75.1868733620058, None, None, None, None, None, 88.1938799140182, None, None, 86.1130600699569, None, None, None, None, None, None, None, None, None, None]","[-0.263895, 0.004183, -0.457056, -0.155648, -0.29252, -0.413331, -0.293036, -0.413111, 0.125637, 0.114582, 0.158967, 0.139553, 0.158986, 0.150994, 0.148561, 0.140031, 0.148837, 0.141622, 0.138713, 0.140097, 0.148773, 0.148667, 0.141624, 0.138771]"
C=CC1=C(C)CCCC1=O,"[None, 113.139245190959, None, 99.0315878529786, None, None, None, None, None, None, 107.448993579022, None, 98.3093249940187, 83.9745093980058, None, None, 78.1625210400194, None, 98.4072163980212, None, 90.87522587099, None]","[-0.325053, -0.141015, -0.008705, 0.102111, -0.538867, -0.321088, -0.307167, -0.309745, 0.241041, -0.310328, 0.145418, 0.134349, 0.153537, 0.152513, 0.178365, 0.183507, 0.159593, 0.172868, 0.150145, 0.162435, 0.161645, 0.164441]"
CCCOC(=O)C(C)=O,"[90.5871992400751, None, 95.4328237381115, None, None, 80.0707759090883, 86.7794746281292, None, 100.387007293123, None, None, 97.8656761311043, None, 95.882747691117, None, 93.4310700281003, None, None]","[-0.437028, -0.22256, -0.121733, -0.222428, 0.308851, -0.324867, 0.190913, -0.435636, -0.233804, 0.140207, 0.149991, 0.140162, 0.141698, 0.141719, 0.145761, 0.145791, 0.16623, 0.160508, 0.166225]"
CCCCCCNCC,"[89.2267597279786, 87.5757835489736, 87.6598697550109, 87.6284943049831, 80.4830493220104, 82.6278750839814, 82.4364848389652, 82.2250143059641, 100.14541632802, None, None, 97.0574445390047, None, 97.300290521998, None, 97.1741612130311, None, 97.3454711700266, None, 90.2395592539898, None, 92.9322003730044, 90.213831385019, None, 100.317353794014, None, None]","[-0.425966, -0.232754, -0.277116, -0.292404, -0.263809, -0.167927, -0.359657, -0.135198, -0.426862, 0.135734, 0.140475, 0.135012, 0.128127, 0.128816, 0.1365, 0.134228, 0.138933, 0.136534, 0.146465, 0.128578, 0.132628, 0.115373, 0.200482, 0.127921, 0.108848, 0.128335, 0.144276, 0.134428]"
CCOOC(C)(C)C,"[88.2942813539787, 67.2087239359953, 37.8318901009716, 69.4972492589959, 86.82842032997, None, None, 101.391021693014, None, None, 94.5116405260117, None, 102.036728454025, None, None, None, None, None, None, None, None]","[-0.410105, -0.074837, -0.194117, -0.1868, 0.149699, -0.416114, -0.423443, -0.49509, 0.136517, 0.147962, 0.139216, 0.128915, 0.129639, 0.13924, 0.150569, 0.155043, 0.16091, 0.148966, 0.136446, 0.150276, 0.159245, 0.167864]"
Cn1cnc2cncnc21,"[96.3935400170045, None, None, None, None, None, None, None, None, None, None, 94.4972078190482, None, None, 114.421246078039, 106.196485615045, 107.80290865502]","[-0.317503, -0.113958, 0.021182, -0.265056, 0.033567, -0.067679, -0.231796, 0.03407, -0.269885, 0.220132, 0.170146, 0.170133, 0.1463, 0.170203, 0.15727, 0.142873]"
Cn1ccnc1C(=O)O,"[91.3502501840391, None, None, None, None, 114.973453998036, None, 115.023654718016, None, 97.7313892050153, None, None, 121.602459074064, 116.317578276031, 115.460400981984]","[-0.321785, -0.062304, -0.10611, -0.132282, -0.370007, 0.170502, 0.345014, -0.324721, -0.377962, 0.142331, 0.179788, 0.179788, 0.169985, 0.151851, 0.355912]"
C/C=N/NCC,"[94.9577994250267, None, 61.5950284220076, 74.2656901499774, None, 82.9372370210207, None, None, 100.046897415019, 84.777720918011, None, None, 100.632363312039, None, None]","[-0.424162, -0.044954, -0.120157, -0.229017, -0.157918, -0.414575, 0.137991, 0.144983, 0.140341, 0.084847, 0.198203, 0.134122, 0.143085, 0.132606, 0.121001, 0.153604]"
c1cnc2c(c1)=NCN=2,"[None, None, None, None, None, None, None, None, None, None, 111.711034707033, 103.278568765028, 111.520271971015, 68.56539839403, None]","[-0.116132, -0.077963, -0.179764, 0.10316, 0.03716, -0.166569, -0.189006, -0.053977, -0.170508, 0.154792, 0.153859, 0.168811, 0.168066, 0.16807]"
O=C1CCC12CC2,"[None, None, None, None, None, None, None, None, 93.5302164500284, None, 98.1988834100121, None, None, None, None, None]","[-0.268607, 0.161381, -0.265252, -0.268141, -0.057704, -0.240811, -0.240855, 0.1516, 0.151605, 0.141139, 0.141137, 0.143177, 0.154083, 0.143174, 0.154075]"
N#CC1=CCC=C1,"[None, None, None, None, None, None, None, 116.35020874402, 80.9398758739985, None, 115.405807699015, 115.904049845005]","[0.030781, -0.24891, 0.191619, -0.228526, -0.216007, -0.190051, -0.156708, 0.169248, 0.164685, 0.164685, 0.155565, 0.163619]"
CC(C)Cn1cccc1,"[88.5113994680012, None, 81.4475306550009, 83.6833452219918, None, None, None, None, None, None, None, None, 96.0615877559865, None, None, None, 92.8763520720027, None, 117.747671286987, 117.322220184992, None, None]","[-0.432107, -0.068146, -0.455443, -0.329934, -0.002221, -0.136961, -0.203078, -0.217301, -0.126119, 0.149601, 0.141902, 0.142194, 0.137668, 0.145782, 0.177834, 0.139892, 0.172551, 0.178364, 0.156978, 0.134384, 0.134023, 0.160138]"
N#CC1=CCCOC1,"[None, None, None, None, None, None, None, None, 109.598211904017, 82.2940402960039, None, 95.5319701600039, None, 79.668542639998, None]","[0.030775, -0.24548, 0.101381, -0.156795, -0.237825, -0.139904, -0.298877, -0.133957, 0.169604, 0.155587, 0.147066, 0.146254, 0.143324, 0.159874, 0.158975]"
CCCCC[C@H](N)C(C)=O,"[88.0326101009973, 87.6561047009848, 87.8694577610168, 88.0671230959815, None, None, None, 84.696144748003, None, 100.136003693044, None, None, 97.166003596016, None, 96.8591516950417, None, 97.3737090750267, None, 97.967332589026, None, None, 99.95779113703, None, 94.9276789930314, None, None]","[-0.42755, -0.235379, -0.274815, -0.352437, -0.257596, -0.077892, -0.530057, 0.201078, -0.475159, -0.28676, 0.134802, 0.14247, 0.136753, 0.131228, 0.131736, 0.141695, 0.134417, 0.154656, 0.157396, 0.158656, 0.165372, 0.164556, 0.230241, 0.242446, 0.165146, 0.16393, 0.161071]"
OC[C@]12CCC[C@H](C1)OC2,"[94.7695467250026, None, None, None, None, None, None, None, None, None, None, 102.101989390038, 93.9399798270282, None, 97.031716670034, None, 96.2096798800406, None, 98.0300834890103, None, None, 100.216324845019, None, 91.2009030420238, None]","[-0.465601, -0.132644, 0.112178, -0.368946, -0.299748, -0.308317, 0.165777, -0.417725, -0.344279, -0.117565, 0.313094, 0.123383, 0.132147, 0.145148, 0.175, 0.14482, 0.164478, 0.142403, 0.1406, 0.129896, 0.173208, 0.145862, 0.114389, 0.132443]"
N#C/C(=C/N)C(N)=O,"[None, None, None, 124.401776723024, None, None, None, 117.539338299014, 102.384995949037, None, 118.502564614043, None]","[0.006616, -0.287176, -0.054917, 0.044476, -0.437823, 0.414934, -0.497509, -0.4699, 0.167492, 0.315625, 0.26071, 0.276089, 0.261383]"
NCCNC[C@@H](N)C(=O)O,"[88.9243003899932, 77.1478389869773, 89.133260886965, 84.8712197589533, None, None, None, None, 113.61677953993, 101.02706647297, None, 91.9244209189806, None, 89.2518600880222, None, 94.1859633549779, 90.6976408240103, None, None, 101.669635688988, None, None]","[-0.579788, -0.169533, -0.172424, -0.366984, -0.249266, -0.079841, -0.592794, 0.331555, -0.319817, -0.388311, 0.237194, 0.235554, 0.127046, 0.138042, 0.132348, 0.131784, 0.235279, 0.163219, 0.153874, 0.170867, 0.250879, 0.248083, 0.363035]"
OCCCC1CCC1,"[94.7990396481065, 85.4679808180875, None, 87.6134340890925, None, None, None, None, 103.217700392111, 93.2158344411087, None, 96.4525258631052, None, 95.5332251781077, None, 96.2881185050923, None, None, 98.6130393501079, None, None, None]","[-0.467671, -0.093676, -0.223064, -0.347667, -0.111736, -0.290582, -0.242218, -0.252459, 0.310439, 0.111802, 0.112128, 0.139302, 0.145142, 0.135955, 0.142951, 0.141088, 0.137015, 0.137095, 0.124518, 0.135096, 0.130099, 0.126442]"
CCOC(=N)COC,"[None, 85.8488787809819, 104.121940861003, None, 97.3442161519941, 80.368215175015, 84.7011648199903, 101.299405378996, None, None, None, None, 99.8542521520061, 87.1315071770252, None, None, None, None]","[-0.399379, -0.084567, -0.288555, 0.204367, -0.393011, -0.084372, -0.319496, -0.245721, 0.139887, 0.136604, 0.139882, 0.139232, 0.139213, 0.235546, 0.13719, 0.137189, 0.144542, 0.130718, 0.130728]"
CCCCOCC=C(C)C,"[88.9092401739599, 88.3187542049882, 85.9618304009821, 86.3276681479858, 71.0164485479769, 95.748460765028, None, 97.9365846479967, None, 100.196872065997, None, None, 96.8152260650456, None, 98.2258662970153, None, 93.765532325005, None, None, None, 107.324746797014, 87.3643130160081, None, None, None, None, None]","[-0.427209, -0.253152, -0.254301, -0.082883, -0.296788, -0.193909, -0.173388, 0.085302, -0.439738, -0.43316, 0.140071, 0.137379, 0.137124, 0.12868, 0.127114, 0.138399, 0.138376, 0.108415, 0.129113, 0.133154, 0.150684, 0.134291, 0.156913, 0.12953, 0.152001, 0.135738, 0.145383, 0.146861]"
CCC(=O)CCN(C)C,"[84.6120585420369, None, None, 83.4837973599963, 74.7576572060194, 79.0742916170359, 79.7745916610513, None, 100.428422887019, None, None, 89.5737722050299, None, 89.9251772450344, None, 90.0142835230235, None, 91.5642307530339, None, None, None, None, None]","[-0.409093, -0.303628, 0.248081, -0.307155, -0.337685, -0.236548, -0.180382, -0.348272, -0.354123, 0.150283, 0.138924, 0.146988, 0.156595, 0.151998, 0.159908, 0.177901, 0.152488, 0.160048, 0.13924, 0.131466, 0.142884, 0.143058, 0.143488, 0.133536]"
COCN1CCCC1=O,"[85.8237784210096, 82.2952953140007, 97.3322934809172, None, None, None, None, None, None, 95.1510721970024, None, None, 93.5910848230174, None, 92.417015484021, None, 96.5516722849976, None, 93.750472109043, None]","[-0.247416, -0.30924, -0.059907, -0.155889, -0.197754, -0.28792, -0.271664, 0.231452, -0.357838, 0.122773, 0.144982, 0.148399, 0.186309, 0.135813, 0.161133, 0.142736, 0.147162, 0.14854, 0.158215, 0.160113]"
O=C1C[C@H](CO)NC(=O)N1,"[None, None, None, None, 96.1494390160144, None, None, None, None, None, 93.2716827420747, None, None, 93.2986656290779, None, 103.277313747067, 109.771404388079, 119.920734954065]","[-0.309329, 0.262393, -0.33394, -0.022016, -0.097655, -0.467121, -0.391061, 0.369035, -0.357555, -0.319465, 0.180507, 0.180344, 0.158185, 0.155544, 0.141322, 0.323458, 0.263425, 0.26393]"
CC(C)(O)[C@]1(C)CO1,"[83.5057601749765, None, 98.7015181189915, None, None, None, None, None, None, None, None, None, None, None, 107.353612211013, 98.7724266360265, None, None, 103.562830342024, None]","[-0.468547, 0.168714, -0.423678, -0.468882, 0.105745, -0.470216, -0.046365, -0.353873, 0.147399, 0.160557, 0.159301, 0.149302, 0.135895, 0.158257, 0.331357, 0.152045, 0.146265, 0.16753, 0.112148, 0.137047]"
CC1=NN[C@H](C)[C@@H]1C,"[104.794002999983, None, None, None, None, None, None, None, 83.899835827016, None, None, 86.6546003370165, None, 99.8969227640054, None, None, None, 99.8034239229917, None, None]","[-0.461857, 0.052448, -0.122416, -0.255595, -0.034107, -0.46228, -0.080311, -0.513383, 0.149231, 0.143266, 0.159024, 0.219254, 0.127467, 0.149118, 0.143541, 0.156143, 0.14292, 0.146047, 0.183026, 0.158464]"
C[C@@H]1CCC=C1C=O,"[None, None, None, None, None, 101.968329972983, None, None, 100.828773629007, None, None, None, 95.7534808370153, None, 78.3815216810015, None, 112.536209042019, 89.6277379790007]","[-0.462134, -0.081234, -0.300263, -0.280264, -0.123015, 0.016191, 0.087056, -0.291215, 0.137079, 0.1436, 0.169131, 0.146787, 0.150421, 0.148193, 0.153002, 0.147317, 0.151169, 0.088178]"
CNC1(C(=O)O)CCCC1,"[82.8280504549754, 72.675582343997, 85.7735777010293, None, 109.677278037996, None, None, None, None, None, 93.4141272850361, None, None, 95.38827059901, None, None, None, None, None, None, None, None, None]","[-0.349653, -0.469082, 0.042372, 0.372948, -0.321165, -0.384836, -0.353487, -0.285887, -0.287827, -0.326348, 0.148298, 0.156915, 0.172573, 0.228533, 0.360012, 0.165506, 0.182191, 0.150106, 0.148128, 0.149449, 0.147857, 0.167363, 0.186033]"
O=C(O)[C@@H]1C=CCO1,"[None, 110.589676124011, None, None, None, None, None, None, None, None, 116.599329817033, 115.21190741804, 80.7993138580323, None]","[-0.313468, 0.32358, -0.377737, 0.010655, -0.167897, -0.155972, -0.051422, -0.386302, 0.356014, 0.155731, 0.179223, 0.155616, 0.134669, 0.13731]"
C=C(C)[C@H](O)[C@H](O)/C=C/C,"[None, 99.4821393150182, None, None, None, None, None, None, 103.157459528013, 110.953631344019, None, 88.3369519660136, None, None, None, 106.421761346011, None, 105.188706161021, 108.447987906996, 106.000075298006, 87.5588408060163, None, None]","[-0.30171, 0.054749, -0.480494, 0.066263, -0.485445, -0.055422, -0.488944, -0.245281, -0.041841, -0.430782, 0.15188, 0.114817, 0.15993, 0.148554, 0.143319, 0.146604, 0.331372, 0.15549, 0.323561, 0.159773, 0.138892, 0.148541, 0.144784, 0.141389]"
Cc1ncc(C)c(C)n1,"[101.783842327021, None, None, None, 105.890261222998, None, 99.3880129650061, None, None, 92.0605903720292, None, None, 105.003591006025, 90.1084098730355, None, None, 91.8058217180303, None, None]","[-0.448627, 0.262994, -0.251769, -0.056318, 0.01444, -0.474693, 0.191586, -0.509272, -0.258119, 0.148083, 0.150634, 0.148068, 0.138144, 0.142359, 0.161573, 0.161848, 0.16247, 0.158359, 0.158238]"
C/C=C/COC(=O)CC,"[102.280829455015, None, 99.1909751389686, 80.4529288899795, 101.318230648984, None, 93.126728162977, 86.7587668309675, 87.1641376450141, None, None, 106.612524081993, 108.550899382986, 82.6366602099949, None, 91.9407361530107, None, 100.532589381006, None, None]","[-0.428408, -0.100932, -0.116916, -0.151533, -0.265478, 0.364233, -0.342597, -0.291507, -0.40868, 0.147102, 0.147308, 0.135341, 0.132383, 0.135668, 0.143586, 0.153118, 0.156881, 0.154968, 0.14775, 0.147535, 0.140177]"
CC[C@@H]1C[C@H](O)CCO1,"[90.8714608169995, None, None, None, None, None, None, None, None, 100.185576904026, None, None, 98.4649472260181, None, None, 99.2825914530226, None, None, 104.572492323007, 99.3221245200298, None, 94.5982367680071, None]","[-0.426446, -0.253612, -0.005629, -0.305027, 0.01411, -0.457316, -0.253897, -0.145298, -0.305308, 0.156938, 0.128332, 0.139483, 0.138936, 0.130966, 0.135278, 0.157892, 0.145557, 0.141114, 0.307475, 0.149571, 0.131676, 0.13705, 0.138155]"
OC1CCCC(O)CCC1,"[93.8295382430217, None, None, None, None, None, None, None, None, None, 105.256477133028, 88.3262843130406, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.462053, 0.060362, -0.321581, -0.276887, -0.330016, 0.058789, -0.458649, -0.3235, -0.25098, -0.410069, 0.309344, 0.122837, 0.163621, 0.152477, 0.142926, 0.168495, 0.130847, 0.164575, 0.129256, 0.304915, 0.132174, 0.16473, 0.141825, 0.159533, 0.168775, 0.158254]"
CNC(=O)CCCCCN,"[98.2804595799845, 100.999456076968, None, 90.5978668930125, 88.0338651189941, 90.7679218319755, 90.6869731710016, 82.3203956739016, 89.4840384180068, 91.7367957280263, None, None, 107.50609689802, 92.4992191629918, None, 94.1602354860429, None, 94.7030307709922, None, 96.1255936740032, None, 90.7672943230128, None, 99.0428830150214, None]","[-0.303273, -0.352475, 0.326316, -0.398488, -0.321786, -0.300259, -0.254836, -0.327791, -0.167281, -0.633415, 0.145671, 0.160308, 0.12946, 0.274761, 0.157696, 0.145369, 0.170923, 0.149412, 0.150097, 0.147361, 0.148077, 0.152305, 0.162257, 0.139842, 0.250465, 0.249286]"
CC[C@@H]1C[C@@H]1O,"[85.9775181259781, None, None, None, None, None, 100.262760511009, None, None, 94.6848330100025, None, None, 107.648541441017, None, None, 89.5599670069934]","[-0.405406, -0.299092, -0.110102, -0.294376, 0.032921, -0.455853, 0.144119, 0.136772, 0.110589, 0.137192, 0.156646, 0.133449, 0.146312, 0.135109, 0.1168, 0.314918]"
CC(C)N1OC12CCCC2,"[None, None, 66.7023241729897, None, None, None, None, None, None, None, None, None, None, None, 93.4505228070156, None, None, None, None, None, None, None, None, None, None, None]","[-0.396197, -0.086397, -0.403838, -0.124249, -0.288801, 0.286083, -0.314488, -0.280622, -0.280591, -0.32983, 0.1289, 0.147155, 0.153442, 0.133563, 0.144321, 0.157632, 0.133722, 0.160664, 0.155934, 0.14174, 0.142585, 0.150333, 0.141337, 0.158423, 0.169179]"
C1=CC2=NN=NC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 110.42652378403, 112.474713160031, 64.7965793400215, None]","[-0.135094, -0.1712, 0.035101, -0.104926, -0.007805, -0.089743, 0.047154, -0.105999, -0.165706, 0.163867, 0.170476, 0.181944, 0.18193]"
Cc1nnc(C)c(C)n1,"[104.052287361965, None, None, None, 102.482259844006, None, 99.1708948510193, None, None, 92.4000727410281, None, None, 91.4682218760266, None, None, 91.6577295940119, None, None]","[-0.440304, 0.219119, -0.159949, -0.094388, 0.099293, -0.488566, 0.152207, -0.481691, -0.237089, 0.150556, 0.158311, 0.150546, 0.157352, 0.167739, 0.15757, 0.163248, 0.162927, 0.163118]"
CCCC[C@H](C)OO,"[89.265037776989, 87.5519382069624, 88.3764850329852, None, None, None, 44.2349919369994, 100.152946436001, None, None, 97.0900750069937, None, 97.3304109539933, None, 97.3893968000227, None, None, 100.813085904011, None, None, None]","[-0.426278, -0.234771, -0.279672, -0.307075, 0.052844, -0.430882, -0.193891, -0.337974, 0.141511, 0.13451, 0.137063, 0.127048, 0.132261, 0.128978, 0.156412, 0.143951, 0.159319, 0.122376, 0.164819, 0.135923, 0.140377, 0.33315]"
Nc1cc2n[nH]nc2cn1,"[107.486644119033, None, None, None, None, None, None, None, None, None, None, 93.3087057730169, None, 114.412460952026, 94.5373683950181, 105.537601165032]","[-0.53084, 0.368124, -0.324519, 0.097179, -0.216219, 0.057865, -0.190121, 0.040011, -0.114869, -0.259324, 0.242559, 0.251967, 0.155435, 0.267086, 0.155666]"
C=CC[C@H](C)CC(=C)C,"[None, 99.7908737430234, None, None, None, 97.1026251869977, None, 98.4329442670276, 109.556796310015, None, 104.991668335019, 84.6898696580188, None, None, 99.8988052910363, None, None, 86.2806049729976, None, 110.456644216026, None, 88.3538947090065, None, None]","[-0.294812, -0.115125, -0.305351, -0.144536, -0.435479, -0.353434, 0.079134, -0.294757, -0.45963, 0.130845, 0.124668, 0.137979, 0.156808, 0.152696, 0.152416, 0.144638, 0.158568, 0.142825, 0.153644, 0.181329, 0.114814, 0.121605, 0.156505, 0.139131, 0.15552]"
N#Cc1cccnc1N,"[None, None, None, None, None, None, None, 112.438317638016, None, 112.073734909045, 114.31958962001, 106.010742951014, 104.980373173012, None]","[0.028562, -0.282192, 0.056344, -0.117434, -0.193289, -0.046214, -0.269682, 0.338395, -0.51863, 0.16941, 0.149714, 0.14902, 0.272229, 0.263767]"
CNCCC(=O)OC,"[83.6231043580369, 82.8920563730278, 77.6837316730154, 93.775572469051, None, None, 93.2428173280049, 91.8284120420446, None, None, 94.0108883440276, 90.6530876850158, None, 92.9064725040337, None, 98.233396405032, None, None]","[-0.326375, -0.355404, -0.176645, -0.308928, 0.366134, -0.339705, -0.274801, -0.252819, 0.139054, 0.125601, 0.143287, 0.205046, 0.132786, 0.149308, 0.171729, 0.156364, 0.15046, 0.151197, 0.143712]"
CCC1COC(C)(C)OC1,"[None, 88.1235989059816, None, None, None, 84.8429818540246, None, None, None, None, 99.4331936130347, None, None, 97.4107321060402, None, 97.153453416012, None, None, 99.6408990920097, None, None, None, None, None, None, None]","[-0.443647, -0.279582, -0.054799, -0.191253, -0.296755, 0.273405, -0.40018, -0.442022, -0.297698, -0.205056, 0.146427, 0.146405, 0.14543, 0.138927, 0.139767, 0.141337, 0.146897, 0.149059, 0.146853, 0.139843, 0.139976, 0.158745, 0.131457, 0.1583, 0.151717, 0.156444]"
CC[C@H](N)[C@@H]1CCCN1,"[88.8264089859906, None, None, None, None, None, None, None, None, 99.0359804160032, None, None, 97.1063902410238, None, None, 99.826014247006, None, None, 95.1404045440294, None, 96.5466522130103, None, 89.9132545740289, None, 90.9285641360337]","[-0.459618, -0.263344, 0.045774, -0.592576, -0.029018, -0.321214, -0.257206, -0.159488, -0.428448, 0.139816, 0.143798, 0.140682, 0.141019, 0.123993, 0.131628, 0.241019, 0.225721, 0.135911, 0.143869, 0.148005, 0.135679, 0.134927, 0.12509, 0.126355, 0.227624]"
COc1cccc(N=O)c1,"[72.1428272029867, 103.287981400005, None, None, None, None, 54.3510645259983, None, None, None, 97.3404510980036, None, None, 113.290474859969, 111.645146262021, 114.335904854005, 116.55352165997]","[-0.294589, -0.277102, 0.307019, -0.194294, -0.110187, -0.212563, 0.057977, 0.114083, -0.25032, -0.262454, 0.157685, 0.153799, 0.153798, 0.16068, 0.152231, 0.157549, 0.186689]"
NC(CO)(CO)CCO,"[86.3816339220279, 78.7486144460021, None, None, None, 82.6040297420416, 88.2352955079849, None, 100.488663751009, None, None, None, None, None, None, None, 97.1283530560397, None, 89.0290943930139, None, 102.993052170036]","[-0.576001, -0.049047, -0.029932, -0.472462, -0.100602, -0.486344, -0.222282, -0.159041, -0.508693, 0.241725, 0.240418, 0.12214, 0.131528, 0.331679, 0.140289, 0.123248, 0.346899, 0.153154, 0.1591, 0.137889, 0.147162, 0.329172]"
CCCCC1=NCCO1,"[88.9236728810304, 88.1417966669713, 80.8771249739429, 106.408583656973, None, None, None, None, None, 99.2662762190281, None, None, 96.6834491750216, None, 97.325390882006, None, 89.4890584900298, None, 86.0289738640265, None, 92.9560457150155, None]","[-0.424603, -0.251252, -0.276651, -0.282737, 0.210777, -0.247883, -0.162219, -0.089506, -0.290907, 0.137759, 0.135909, 0.141326, 0.133738, 0.137028, 0.13811, 0.158638, 0.160635, 0.162401, 0.129125, 0.130715, 0.127811, 0.121785]"
c1cnc2c(c1)CCO2,"[None, None, None, None, None, None, None, None, None, None, 113.245294212012, 106.95514399602, 110.659957132012, 84.201667656003, None, None, None]","[-0.163516, -0.063403, -0.217894, 0.267835, -0.042776, -0.138046, -0.310617, -0.05965, -0.264716, 0.141333, 0.14149, 0.150298, 0.149363, 0.15446, 0.124078, 0.131762]"
Cc1cnc2n[nH]nc2c1,"[104.724977009979, None, None, None, None, None, None, None, None, None, None, 89.0548222620203, None, None, 105.147918076017, 109.836665324021, 112.261360099999]","[-0.481658, 0.099264, -0.100844, -0.20273, 0.126106, -0.18344, 0.055241, -0.204626, 0.052808, -0.207211, 0.16254, 0.143506, 0.162405, 0.148867, 0.267706, 0.162066]"
O=C1N=CNC1=O,"[None, None, None, None, None, None, None, 106.948868906, None]","[-0.204775, 0.208571, -0.237501, 0.113775, -0.302098, 0.217765, -0.234148, 0.173875, 0.264536]"
C1=C[C@@H]2CO[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, 108.444850362004, 110.251448773009, None, 95.4252936299878, None, None, 87.368705578997, None]","[-0.172559, -0.19916, 0.03896, -0.074964, -0.346394, 0.233625, -0.249974, -0.331087, 0.142178, 0.142574, 0.15164, 0.124294, 0.11964, 0.137605, 0.138305, 0.145315]"
CCCc1ccc(C)nn1,"[89.4325826800297, 78.8502709039951, 100.290370907011, None, None, None, 101.778194746035, None, None, None, 100.227620007027, None, None, 97.1954965190129, None, 87.7941566810286, None, 110.24831122791, 110.181795274006, 91.4832820920243, None, None]","[-0.422721, -0.251654, -0.350015, 0.104846, -0.139477, -0.165883, 0.149937, -0.476544, -0.143428, -0.125596, 0.13848, 0.145416, 0.152681, 0.136609, 0.135539, 0.170909, 0.156666, 0.161827, 0.154959, 0.151688, 0.151204, 0.164555]"
CCN(CC)/N=C/C(C)C,"[80.5978834689702, 69.3755125129822, None, None, 55.8890890850032, None, 88.4655913110099, 71.019586092969, None, 98.8301574640235, None, None, 88.3570322540343, None, None, None, None, None, None, 97.5563141940293, 77.9265776560444, None, None, None, None, None, None]","[-0.413818, -0.208351, -0.032462, -0.286778, -0.37943, -0.132413, -0.117518, -0.132438, -0.426407, -0.425071, 0.129433, 0.137945, 0.154948, 0.149219, 0.145098, 0.154652, 0.162503, 0.134212, 0.148036, 0.139175, 0.122108, 0.129472, 0.141725, 0.149495, 0.13437, 0.135079, 0.141858, 0.14536]"
Cc1ccn2c1[C@H](O)CC2,"[108.554036928014, None, None, None, None, None, None, None, None, None, None, 89.2236221830222, None, None, 117.01411326602, 117.80163706103, None, 103.504472005029, 97.6171825670183, None, 92.049295210022, None]","[-0.50965, 0.115003, -0.226696, -0.121658, -0.018833, -0.129263, 0.06167, -0.474668, -0.281398, -0.200441, 0.153848, 0.142046, 0.152995, 0.130569, 0.154835, 0.133587, 0.318933, 0.158494, 0.147395, 0.149583, 0.143649]"
CCCCCCN(C)N=O,"[89.3058258619573, 87.7621537219667, 87.9472688769987, 86.5642390409592, 78.3507737399721, 69.0536003959745, 68.8465224259623, 45.3695282089885, None, 100.156711489992, None, None, 97.0932125520214, None, 96.8723293840084, None, 97.2638950000186, None, 95.9298108660338, None, 88.6682767179975, None, 89.2317798000016, None, None]","[-0.4269, -0.233839, -0.283605, -0.282058, -0.288168, -0.204574, 0.045271, -0.350506, 0.059337, -0.379101, 0.137134, 0.137109, 0.141793, 0.129182, 0.129182, 0.140444, 0.14046, 0.140475, 0.140439, 0.160292, 0.160218, 0.153168, 0.153158, 0.167566, 0.145942, 0.167581]"
Cc1n[nH]c(=O)c(N)c1N,"[103.151811947027, None, None, None, None, None, None, None, None, None, 91.0358681750124, None, None, 98.710303245005, 81.3339515260023, None, 81.4820436500208, None]","[-0.559276, 0.176015, -0.164887, -0.158273, 0.25792, -0.422349, 0.115219, -0.597156, 0.141542, -0.582503, 0.174225, 0.167568, 0.1571, 0.258932, 0.253861, 0.275303, 0.257, 0.249759]"
CCC/C=C(\C)C(=O)O,"[89.9942032350385, None, 100.317981303012, None, 103.243428261046, 104.393024748997, None, 109.827880198008, 99.6289764210398, None, None, 96.9877910400379, None, 79.7714541160236, None, 106.490787336015, 87.8939306120264, None, None, 112.398784571045]","[-0.423475, -0.220118, -0.396351, -0.044068, -0.059797, -0.43972, 0.347045, -0.334697, -0.422905, 0.137935, 0.144526, 0.138166, 0.140516, 0.140754, 0.155036, 0.165411, 0.173188, 0.163326, 0.166032, 0.133778, 0.335416]"
CCCCOCC=O,"[88.9475182229702, 88.5321072649846, 86.1638882990069, 86.0728994939513, 77.6975368709806, 78.725396613025, None, 100.335551555004, None, None, 96.7418075120169, None, 98.1279748930128, None, 93.7002713890271, None, 79.8392250879951, None, 87.152842483007]","[-0.427133, -0.25717, -0.251245, -0.126078, -0.30226, -0.093833, 0.079212, -0.26162, 0.138865, 0.143589, 0.138565, 0.132544, 0.13096, 0.140251, 0.144794, 0.134924, 0.127646, 0.144102, 0.153719, 0.110167]"
CC(C)(C)C(=N)C(C)(C)C,"[74.2732202580297, None, None, 77.7006744160083, None, None, None, None, None, 99.7092975730154, None, None, None, None, None, None, None, None, 85.8865293210295, None, None, None, None, None, None, None, None, None]","[-0.541037, -0.005759, -0.421487, -0.476848, 0.041761, -0.316447, 0.020836, -0.417284, -0.490025, -0.440577, 0.179915, 0.157668, 0.162428, 0.151498, 0.157795, 0.163209, 0.15577, 0.146197, 0.177442, 0.209696, 0.136694, 0.14527, 0.165525, 0.139952, 0.156583, 0.175614, 0.150129, 0.167726, 0.147753]"
C[C@@H]1C[C@H](O)[C@H](O)[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, None, 101.699756121055, None, None, None, 98.8778481480457, None, None, 105.469202684026, None, 105.121562698048, None, 105.69385090603]","[-0.424152, 0.014355, -0.288373, 0.001087, -0.470735, 0.141226, -0.513182, 0.020083, -0.476691, -0.292168, 0.150754, 0.145925, 0.138928, 0.129013, 0.15425, 0.159316, 0.147692, 0.331855, 0.145522, 0.33588, 0.120087, 0.32933]"
C/C(N)=N/C(N)=O,"[97.1823188299748, None, None, 94.0228110149975, None, None, 95.6568444510096, None, None, 115.26650070101, None, None, None]","[-0.485408, 0.337587, -0.490508, -0.386286, 0.464956, -0.502708, -0.488655, 0.160322, 0.156926, 0.156938, 0.31119, 0.249629, 0.259792, 0.256224]"
CCC[C@H](O)CC(=O)CC,"[91.2636539420437, 88.9908163440036, None, None, None, 87.6780675160363, None, 86.9125065360074, 84.5543277140043, 100.021169546013, None, None, 98.9462466290157, None, 98.6839478670359, None, None, 108.065834926034, 94.7243660770454, None, 89.2694303400136, None, 100.567729885024, None, None]","[-0.428044, -0.241007, -0.287356, 0.0594, -0.486498, -0.38164, 0.299996, -0.354843, -0.314212, -0.409407, 0.14187, 0.137344, 0.130532, 0.15942, 0.121995, 0.143886, 0.133854, 0.135187, 0.337988, 0.177763, 0.165101, 0.156655, 0.160747, 0.141688, 0.151221, 0.148361]"
CC(C)OC(=O)[C@H](C)C#N,"[89.5587119889966, None, 97.5707469009929, 103.720962609981, None, None, None, None, None, None, None, None, 97.3235083550107, None, None, None, None, None, None, None]","[-0.400257, 0.00812, -0.437364, -0.250711, 0.351805, -0.316644, -0.111638, -0.409784, -0.204651, 0.038053, 0.146368, 0.142484, 0.154564, 0.145325, 0.170818, 0.147465, 0.157163, 0.17977, 0.163374, 0.161012, 0.164728]"
C=CCCC(=O)CCC,"[None, 99.3742077670053, 69.5474499789761, 84.4539262740081, None, 84.6020183979909, 82.6925085109966, 89.3510065099859, 109.692338254029, None, 105.795507364023, 84.7268926890324, None, 90.2910149920382, None, 90.1360202690371, None, 97.4427350650307, None, 100.132238639018, None, None]","[-0.309476, -0.093226, -0.270558, -0.358695, 0.270884, -0.304799, -0.353079, -0.225914, -0.424412, 0.129263, 0.124751, 0.135831, 0.166658, 0.149903, 0.168336, 0.170267, 0.163578, 0.158221, 0.145662, 0.141593, 0.13426, 0.135117, 0.145832]"
C[C@@H]1CN(C)CC[C@@H]1N,"[None, None, None, 81.6520985890195, None, None, None, None, None, 98.8540028059989, None, None, None, 91.4443765340155, None, 91.6087838919928, None, None, 90.5263308670148, None, 98.162487887997, None, None, 99.630231439001, None]","[-0.486135, -0.02468, -0.306476, -0.173183, -0.358547, -0.239595, -0.301872, -0.051016, -0.535128, 0.163796, 0.140993, 0.127685, 0.133285, 0.159566, 0.153942, 0.131199, 0.140094, 0.139856, 0.14688, 0.140358, 0.149247, 0.156286, 0.142959, 0.22896, 0.221526]"
CCCc1nc(C)oc1C,"[89.4714882380028, None, 108.554664437012, None, None, 112.329131072006, None, None, 113.869038157971, None, 99.5398701430151, None, None, 97.330410954029, None, 87.0549510790401, None, 88.9136327370558, None, None, 86.0214437559742, None, None]","[-0.422992, -0.209202, -0.385757, 0.053898, -0.299503, 0.312074, -0.471092, -0.253941, 0.192682, -0.459532, 0.135209, 0.139137, 0.149673, 0.130201, 0.1285, 0.152314, 0.166638, 0.155464, 0.165379, 0.155384, 0.158987, 0.1572, 0.149279]"
C1=COc2ccncc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.36615410302, 112.149035989033, 114.366025286036, 106.589306249016, 105.627962461018, 74.5681494880342, None]","[-0.237014, 0.016696, -0.26859, 0.268174, -0.212885, -0.047345, -0.225644, -0.07942, -0.032782, -0.235448, 0.149825, 0.151478, 0.153046, 0.142495, 0.141414, 0.157997, 0.158003]"
CC(C)N(CCN)CCN,"[83.043286041967, None, 73.5277395659857, 76.2762289859664, 72.9993769879999, 86.0070110490107, None, None, None, None, None, None, 94.9885473660204, None, None, None, 90.259012033012, None, 88.8339390940073, None, 100.525686782023, None, None, None, None, None, None, None]","[-0.403082, -0.116452, -0.409767, -0.187539, -0.255951, -0.123527, -0.555602, -0.314437, -0.139565, -0.521996, 0.131683, 0.142145, 0.145079, 0.139203, 0.139151, 0.148915, 0.148703, 0.148782, 0.151948, 0.128893, 0.119004, 0.230846, 0.227892, 0.154938, 0.157417, 0.134337, 0.136873, 0.227885, 0.214223]"
O/N=C/C1=CCCCC1,"[63.6545129599801, None, 114.477721888004, None, None, None, None, None, None, 81.7343022680259, 104.607005318027, 108.417867475001, 79.6534824240004, None, 97.4897982400189, None, 97.2733076349948, None, 86.7418240880103, None]","[-0.373082, -0.090303, -0.095436, 0.113154, -0.176256, -0.267763, -0.288856, -0.278904, -0.327923, 0.330776, 0.112423, 0.139101, 0.145031, 0.151467, 0.143161, 0.147252, 0.147231, 0.144675, 0.161565, 0.162689]"
CCNC(C)(C)C#N,"[84.6170786139886, 85.7428297599999, 73.595510537993, 72.6416968580469, None, None, None, 100.713311973013, None, None, 92.1547167220055, None, 95.6248414920191, None, None, None, None, None, None]","[-0.447223, -0.143073, -0.342944, 0.086494, -0.425366, -0.407828, -0.252763, 0.041686, 0.14845, 0.139357, 0.142985, 0.133079, 0.141886, 0.217035, 0.164435, 0.17154, 0.157285, 0.15451, 0.154694, 0.165761]"
CC1=CC(=O)C(N)=CC1=O,"[107.085038359013, None, None, None, None, 115.733367397008, None, None, None, None, 84.1307591390037, None, None, 112.192961618994, 95.0858112609889, None, 113.76863671801]","[-0.424173, 0.020654, -0.218346, 0.300955, -0.317682, 0.198203, -0.499649, -0.338885, 0.263873, -0.315041, 0.168258, 0.168255, 0.140541, 0.161598, 0.256718, 0.28159, 0.153131]"
N#CCC(=O)c1ccco1,"[None, None, 76.349647538995, None, 107.698742160962, None, None, None, None, None, 88.9970914339877, None, 119.532306883012, 119.027789647001, 118.188810114015]","[0.036125, -0.209791, -0.253138, 0.224389, -0.272646, 0.195297, -0.211552, -0.153234, -0.02102, -0.230286, 0.201288, 0.189969, 0.175002, 0.159099, 0.170498]"
O=C1C=CC1,"[None, None, None, None, None, None, 112.886359063991, 90.6976408240103, None]","[-0.257475, 0.129844, -0.103149, -0.138759, -0.227903, 0.157928, 0.153066, 0.143243, 0.143205]"
COC(=O)C1=C(C)OCC1,"[90.7911396649883, None, None, 116.948852330007, None, 111.303781365991, None, None, None, None, 97.5964747700349, None, None, 88.562855206014, None, None, None, None, 85.5332417540297, None]","[-0.256484, -0.2771, 0.399005, -0.385921, -0.141802, 0.277062, -0.472634, -0.279637, -0.050699, -0.303055, 0.149175, 0.149332, 0.140112, 0.190676, 0.154385, 0.15449, 0.130626, 0.124657, 0.144449, 0.153364]"
N[C@@H](CCCNO)C(=O)O,"[None, None, 93.720351677012, 88.4147630819955, 75.8746232259816, 69.5518425420364, None, None, 114.812811693978, 106.660842275014, None, None, 96.9231576129871, None, 97.9842753320189, None, 92.4653336769704, None, 86.318883022008, 74.0410419279739, None]","[-0.62006, -0.105986, -0.286835, -0.360573, -0.172017, -0.244305, -0.431328, 0.391457, -0.388353, -0.377684, 0.246955, 0.255224, 0.202574, 0.146897, 0.169427, 0.203777, 0.144844, 0.143174, 0.134566, 0.216787, 0.364446, 0.367012]"
CC1(C)OC[C@](C)(O)OO1,"[89.0868252210109, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2282558040573, None, 102.635372040047, None, None, 106.918748474005]","[-0.439466, 0.234155, -0.397167, -0.301886, -0.181031, 0.255444, -0.421911, -0.439902, -0.158406, -0.187603, 0.155168, 0.160662, 0.155052, 0.152206, 0.148518, 0.152476, 0.164274, 0.154528, 0.147879, 0.150234, 0.164177, 0.332601]"
C[C@]1(C#N)CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 102.176662961028, None, None, 99.2562360750178, None, 97.0154014360396, None, 88.8207614050406, None, 92.1271063260396, None]","[-0.412035, 0.050849, -0.274969, 0.063981, -0.320658, -0.298471, -0.315571, 0.251432, -0.263728, -0.362202, 0.169824, 0.158527, 0.166637, 0.171869, 0.172626, 0.155534, 0.191935, 0.161709, 0.16524, 0.180068, 0.187401]"
N[C@@H]1COCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.587810173009, None, None, 95.2853591230201, None, 95.1159316930198, None, 98.8301574640235, None, None, 105.791114801034]","[-0.603063, -0.033983, -0.161811, -0.310347, -0.132584, -0.316062, 0.062337, -0.482083, 0.250741, 0.238717, 0.151897, 0.136194, 0.144011, 0.139962, 0.137107, 0.153116, 0.149093, 0.143366, 0.333395]"
CN1C[C@H](O)CCC1=O,"[97.4402250290014, None, None, None, None, None, None, None, None, 93.1706537930088, None, None, 88.9004550480177, None, None, 104.650303438989, 96.8942921989886, None, 91.4857921280179, None]","[-0.348092, -0.18526, -0.256044, 0.04353, -0.459061, -0.243234, -0.394365, 0.293703, -0.385313, 0.143073, 0.150249, 0.183946, 0.157719, 0.169982, 0.149934, 0.319869, 0.150344, 0.152792, 0.185352, 0.170877]"
CCOC[C@H](C)C#N,"[88.3306768759938, 86.4086168089598, 87.736425852996, None, None, None, None, 101.510875911997, None, None, 94.2920123759955, None, 94.8297875889932, None, None, 101.913109181016, None, None]","[-0.413222, -0.072131, -0.305607, -0.110728, -0.072806, -0.414684, -0.238034, 0.034252, 0.143442, 0.13559, 0.142419, 0.116838, 0.118286, 0.146441, 0.148871, 0.16552, 0.169446, 0.147476, 0.158633]"
COC1=C(OC)CNNC1,"[46.3208318530479, 96.2291326590272, None, None, None, None, None, None, None, None, 95.4968296560569, None, None, None, None, None, 77.3109913270291, None, 76.6954049980138, None, None, None]","[-0.264666, -0.338389, 0.142139, 0.14341, -0.337954, -0.263279, -0.16878, -0.298979, -0.299036, -0.167944, 0.144731, 0.162705, 0.141378, 0.141657, 0.144436, 0.161759, 0.130466, 0.139434, 0.20856, 0.208566, 0.130319, 0.139466]"
O=C1CC[C@H](CCO)O1,"[None, None, None, None, None, 88.3231467680128, 96.0904531699849, None, None, 94.2920123760312, None, 97.4408525380355, None, None, 98.6958705380058, None, 93.8546386030297, None, 105.238906881001]","[-0.293648, 0.301603, -0.305087, -0.294852, 0.020389, -0.273979, -0.113367, -0.478611, -0.242979, 0.159808, 0.16705, 0.153087, 0.154114, 0.160369, 0.144908, 0.150026, 0.119523, 0.152759, 0.318888]"
C=C(C)[C@@H]1CCC(=O)C1,"[None, 98.5967241160064, None, None, None, None, None, None, None, 109.605742011998, None, 89.1709114270126, None, None, None, 97.6077699320064, None, 90.2897599740057, None, 91.7211080030302, None]","[-0.312594, 0.064589, -0.460427, -0.120749, -0.356843, -0.285338, 0.214293, -0.274464, -0.336051, 0.133942, 0.116492, 0.16205, 0.139814, 0.154984, 0.152465, 0.1671, 0.161805, 0.167362, 0.161472, 0.176267, 0.173834]"
OCCNC1CCC1,"[97.7815899250313, 81.4581983080096, 85.3939347560247, 85.6104253610132, None, None, None, None, 104.79588552705, 92.5996206030237, None, 91.7185979670365, None, 93.0068739440299, 91.4845371100211, None, None, 98.84961024301, None, None, None]","[-0.479537, -0.040335, -0.209061, -0.447651, -0.023372, -0.269648, -0.254277, -0.274426, 0.323737, 0.105654, 0.122048, 0.121235, 0.160151, 0.219838, 0.124615, 0.141632, 0.128513, 0.129893, 0.138686, 0.146427, 0.135876]"
CC1(C)NC(=O)[C@@H]2C[C@@]21C,"[82.3260432549587, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.730117611025, None, 107.752707935004, None, 97.9158768510133, None, None]","[-0.391788, 0.083993, -0.478996, -0.375185, 0.249374, -0.343439, -0.120417, -0.2795, 0.03884, -0.465105, 0.141146, 0.151058, 0.147886, 0.170791, 0.153017, 0.156853, 0.242217, 0.14995, 0.148663, 0.154578, 0.16331, 0.158527, 0.144226]"
C=C(OCC)C(N)=O,"[None, None, 66.0572449209776, 90.0964872019943, 99.2160754990122, None, None, 111.927525312022, None, 95.7421856750082, None, 101.700383630018, None, None, 118.368905197024, None]","[-0.379159, 0.233721, -0.324663, -0.119603, -0.428808, 0.301059, -0.490303, -0.366421, 0.15268, 0.167537, 0.142607, 0.142663, 0.142429, 0.146773, 0.146791, 0.258495, 0.274203]"
COC(=O)CC1CC1,"[93.2403072920469, 101.12433036801, None, None, 93.3225109710177, None, None, None, 98.1681354690541, None, None, 89.4884309810313, None, 105.642395168053, None, None, None, None]","[-0.252411, -0.276477, 0.381985, -0.332471, -0.357958, -0.100497, -0.273353, -0.252712, 0.150941, 0.150245, 0.142925, 0.166377, 0.170381, 0.142776, 0.137133, 0.13325, 0.134138, 0.135727]"
CCOC(=O)C(C)(C)NO,"[90.4504022779925, None, 101.687833450014, None, 86.6953884219848, 73.1995523590296, None, 61.9803189480336, 65.9794338049957, 101.451890066039, None, None, 96.3081987928989, None, None, None, None, None, None, None, 83.6789526588959, 74.1301482060342]","[-0.406756, -0.102788, -0.256684, 0.361591, -0.350464, 0.074168, -0.466548, -0.442483, -0.230987, -0.418803, 0.145623, 0.140102, 0.141797, 0.139394, 0.146769, 0.156822, 0.150394, 0.164073, 0.165162, 0.161551, 0.152034, 0.241954, 0.334077]"
Nc1ccnc2n[nH]nc12,"[111.979608558997, None, None, None, None, None, None, None, None, None, None, 95.5357352139944, None, 113.908571225014, 105.116542625989, 99.9220231240133]","[-0.527092, 0.155124, -0.215726, -0.084622, -0.240166, 0.131252, -0.183343, 0.03907, -0.238794, 0.108135, 0.266295, 0.251726, 0.133006, 0.138882, 0.266253]"
CC1=CCC1=O,"[None, None, None, None, None, None, 88.7498528880056, None, None, 112.674888531025, 90.7911396650239, None]","[-0.449241, 0.140726, -0.222345, -0.185241, 0.079311, -0.260768, 0.145617, 0.162165, 0.162197, 0.148506, 0.139498, 0.139575]"
CNC[C@H](O)CN(C)C,"[85.4089949720224, 85.0820627829917, None, None, None, 81.0114118999962, 79.4758973770207, None, 91.2718115590231, None, None, 95.6129188210135, 89.927059771994, None, None, 106.195230597012, 93.6776810650127, None, 93.1154330010055, None, None, None, None, None]","[-0.330633, -0.36555, -0.173031, 0.097314, -0.503827, -0.281977, -0.257292, -0.338419, -0.344973, 0.138989, 0.122307, 0.135547, 0.227832, 0.117147, 0.125522, 0.119204, 0.331516, 0.156632, 0.153233, 0.137483, 0.145589, 0.163181, 0.145798, 0.135649, 0.142759]"
CC(C)(C)CC(=O)C1CC1,"[84.7695633009603, None, None, 78.6789609469996, 83.6419296279894, None, 93.2277571119716, None, None, None, 101.190218812986, None, None, None, None, None, None, None, None, 90.4347145529964, None, 103.007484876999, None, None, None, None]","[-0.473689, 0.003727, -0.435643, -0.42119, -0.359352, 0.225268, -0.326732, -0.204867, -0.246761, -0.238459, 0.153212, 0.162652, 0.153212, 0.167478, 0.143536, 0.149706, 0.146145, 0.151174, 0.149458, 0.175087, 0.170877, 0.151807, 0.15847, 0.140976, 0.162034, 0.141874]"
C=C1CCC2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, 110.283451732035, None, 86.1852236050244, None, 97.1227054750183, None, None, None, None, None, 107.324746797014, None, None, None]","[-0.299935, 0.10823, -0.337408, -0.295347, 0.022196, -0.29529, -0.337452, -0.292323, -0.23641, 0.116158, 0.116158, 0.160024, 0.142911, 0.138121, 0.15276, 0.152753, 0.138137, 0.160022, 0.142899, 0.137937, 0.137936, 0.133956, 0.133968]"
CCOC[C@H](O)CN,"[87.6353969039657, 85.9197872979812, 86.2165990550165, None, None, None, None, 101.286855199027, None, None, 93.8013003380217, None, 94.9113637590013, None, None, 105.57838925, None, None, 101.218456718022, None]","[-0.412181, -0.065604, -0.315505, -0.121133, 0.087613, -0.492057, -0.206432, -0.597822, 0.138779, 0.13138, 0.140872, 0.111729, 0.114067, 0.136397, 0.132999, 0.111625, 0.337074, 0.146243, 0.141438, 0.239689, 0.240828]"
CCC(=O)C1(CC)CC1,"[84.0146699740114, 82.0744121459877, None, 92.1503241590166, None, 86.3414733459866, None, None, None, 100.40771509, None, None, 89.212327021015, None, 95.6480593249961, None, 100.670641361014, None, None, None, None, None, None]","[-0.413531, -0.3273, 0.248183, -0.329638, -0.058135, -0.32321, -0.386371, -0.245937, -0.232305, 0.150389, 0.148137, 0.138441, 0.151585, 0.170345, 0.139257, 0.152332, 0.142771, 0.145691, 0.127592, 0.153925, 0.141976, 0.160716, 0.145088]"
CC(=O)NC[C@H](C)N,"[89.1081605270283, None, 99.1997602650177, 100.094588099006, None, None, None, 97.2940154320138, None, None, 107.996181427031, 91.349622675005, None, None, 100.848226408029, None, None, 99.3302821370092, None]","[-0.450542, 0.365427, -0.39967, -0.354998, -0.243162, 0.054483, -0.469825, -0.592172, 0.156553, 0.126241, 0.161741, 0.252032, 0.154391, 0.200064, 0.123245, 0.142418, 0.162711, 0.143791, 0.233671, 0.2336]"
O=COCCCCO,"[None, 100.673151397043, 97.8976790900235, 89.53925921001, 91.0672436250046, 87.6887351690094, 97.0888199889255, 99.8429569900346, 96.844091479044, None, 97.9591749720466, None, 100.732764752035, None, 91.3960583410305, None, 106.183307926042]","[-0.368982, 0.275456, -0.246025, -0.127849, -0.378657, -0.236726, -0.127448, -0.473314, 0.12685, 0.174212, 0.152598, 0.195118, 0.148091, 0.144289, 0.135233, 0.131839, 0.132419, 0.342896]"
CCCNC(=O)OC,"[None, 82.8305604910761, 98.3921561820949, 105.003591006132, None, 100.814340922115, None, 100.154828963103, None, None, 97.6341253101182, None, 92.6987670251301, None, None, 97.9246619771338, None, None]","[-0.448207, -0.221582, -0.199345, -0.389313, 0.493386, -0.407627, -0.316994, -0.239991, 0.138028, 0.146714, 0.133289, 0.163482, 0.12972, 0.167758, 0.1591, 0.253728, 0.139134, 0.150128, 0.148593]"
COC[C@H](O)C=O,"[86.7957898620167, 86.184596096026, None, None, None, None, 96.0923356970159, None, None, 94.2750696330383, None, None, 108.02504684103, 90.9530369870432]","[-0.242968, -0.323484, -0.072684, -0.000163, -0.478581, 0.122538, -0.301159, 0.132006, 0.131291, 0.143616, 0.134925, 0.14149, 0.141487, 0.338343, 0.133344]"
Nc1cc(=O)n2n1CCC2,"[112.704381453986, None, None, None, None, None, None, None, None, None, None, 93.3080782640185, None, 119.779545428994, None, None, None, None, None, None]","[-0.556297, 0.273972, -0.277878, 0.231114, -0.386899, -0.101782, -0.111211, -0.198815, -0.273657, -0.183653, 0.258404, 0.256962, 0.154132, 0.163546, 0.138226, 0.152111, 0.150366, 0.166305, 0.145052]"
COC(=O)CCC=C(C)C,"[92.6604889760484, None, None, 94.3440956230067, 70.1009129170055, 99.0661008479985, None, 97.7150739710565, None, 98.1806856490224, None, None, 92.5042392350148, None, 83.4574419820271, None, 106.41046618404, 87.4383590780708, None, None, None, None, None]","[-0.253756, -0.274915, 0.377384, -0.339627, -0.307078, -0.353235, -0.133742, 0.071322, -0.437558, -0.442864, 0.143121, 0.150623, 0.150434, 0.169158, 0.169153, 0.156552, 0.16706, 0.136766, 0.132268, 0.144901, 0.144561, 0.147372, 0.130728, 0.151371]"
CCCC1=CC(=O)CC1,"[90.1774358630039, 75.0218384948875, 104.479620990992, None, None, None, None, None, None, 99.8988052910006, None, None, 97.7797073980004, None, 84.2004126380061, None, 115.968055763022, 92.0053695800259, None, 84.9691111630272, None]","[-0.430928, -0.277009, -0.287453, 0.078904, -0.22005, 0.201004, -0.301398, -0.283161, -0.299828, 0.13873, 0.147788, 0.138706, 0.149687, 0.149714, 0.155975, 0.155965, 0.168032, 0.153504, 0.15356, 0.154115, 0.154144]"
O/N=C1/CNCC(NO)=N1,"[65.1818698660119, None, None, None, None, None, 84.9490308749709, 49.6880451469646, None, None, 83.7680589370276, 80.8087264930086, None, 95.2288833129844, 77.5714075620493, None, 79.1251198460503, 71.7631842580177]","[-0.371872, -0.040486, 0.164565, -0.247196, -0.335583, -0.314458, 0.330819, -0.154175, -0.38369, -0.497927, 0.321406, 0.160749, 0.174017, 0.227473, 0.177799, 0.181004, 0.259173, 0.348381]"
CO[C@@H]1C[C@@H]1C,"[71.813384977998, None, None, None, None, None, 95.3167345730122, None, None, None, 107.350474666021, None, None, 96.4807637680339, None, None]","[-0.241669, -0.306039, 0.012357, -0.297149, -0.067715, -0.483664, 0.127097, 0.132167, 0.141776, 0.119832, 0.144958, 0.134889, 0.124186, 0.166184, 0.147572, 0.14522]"
COCc1cc(C)[nH]n1,"[84.7877610620214, 75.8081072720069, 103.609893517012, None, None, 111.032697478034, None, None, None, None, None, None, 85.7296520709975, None, 119.423120317002, 89.8473661290169, None, None, 104.548646980996]","[-0.245458, -0.309687, -0.152991, 0.049695, -0.239094, 0.170516, -0.491168, -0.13175, -0.227971, 0.127215, 0.141804, 0.136721, 0.134557, 0.159848, 0.154573, 0.155319, 0.158523, 0.158667, 0.250682]"
C=C1CO[C@](C)(CC)O1,"[None, None, None, None, None, None, 91.3678204359947, None, None, 113.479355069027, None, 82.9861827230399, None, 101.930051924044, None, None, 98.7172058440233, None, 100.771670310044, None, None]","[-0.423905, 0.214558, -0.125043, -0.328282, 0.279222, -0.40877, -0.20987, -0.451191, -0.293986, 0.141951, 0.133228, 0.151306, 0.146898, 0.15381, 0.142019, 0.152928, 0.140954, 0.138967, 0.150473, 0.154459, 0.140276]"
C[C@@H]1CNC(C)(C)C[C@@H]1O,"[None, None, None, None, 77.5500722560319, None, None, None, None, None, 98.5295806529976, None, None, None, 89.8900367410161, None, 95.3732103830123, None, None, None, None, None, None, 98.0150232730126, None, None, 103.316219305005]","[-0.526429, 0.032284, -0.280148, -0.373397, 0.102078, -0.430005, -0.432015, -0.402013, -0.013226, -0.457524, 0.143393, 0.141279, 0.165856, 0.136197, 0.149283, 0.159163, 0.209628, 0.146028, 0.142982, 0.150397, 0.153587, 0.142333, 0.142311, 0.170701, 0.163881, 0.152406, 0.310972]"
CCCCC[C@@H]1C=CCC1,"[88.8188788780097, 87.0982492000021, 87.0913466010195, 88.0037446869988, None, None, None, None, None, None, 100.136003693008, None, None, 96.6508187070326, None, 96.8829970370171, None, 96.6156782030143, None, 97.5669818470381, None, None, 111.533449660018, 111.958273253015, 83.8057094770396, None, 95.5300876330086, None]","[-0.426639, -0.233516, -0.276593, -0.292445, -0.320984, -0.044044, -0.172019, -0.158018, -0.231471, -0.331488, 0.135202, 0.135461, 0.140601, 0.128559, 0.128365, 0.135658, 0.136043, 0.141723, 0.13913, 0.149706, 0.148905, 0.13634, 0.146214, 0.135803, 0.132832, 0.133895, 0.1425, 0.140281]"
CC1=CO[C@H](C)C1=O,"[111.901169933874, None, None, None, None, None, None, None, 89.5135313410036, None, None, None, None, 101.724856480992, None, None]","[-0.442319, -0.029754, 0.051014, -0.268942, 0.048852, -0.417155, 0.149743, -0.316298, 0.159753, 0.160305, 0.137538, 0.156244, 0.150962, 0.163527, 0.152616, 0.143915]"
CC(C)C1=CCN(C)CC1,"[75.3067275810243, None, 96.9156275050061, None, None, None, 80.9844290130287, None, None, None, None, None, None, 84.0027473030058, None, None, None, 108.574744725033, 75.8470128300156, None, 91.4726144390155, None, None, 91.0076302700124, None, 85.9925783420114, None]","[-0.441201, -0.166482, -0.41251, 0.044643, -0.146059, -0.202315, -0.180807, -0.363949, -0.256586, -0.276743, 0.146283, 0.154414, 0.144701, 0.122044, 0.143079, 0.147881, 0.131951, 0.13493, 0.13389, 0.136465, 0.132743, 0.140225, 0.140983, 0.142508, 0.147972, 0.157545, 0.144398]"
CCOc1cccnn1,"[None, 77.7100870509846, 106.234763663984, None, None, None, None, None, None, 101.473852881019, None, None, None, None, 112.507971137054, 111.084780725045, 108.541486748046]","[-0.403942, -0.084447, -0.277263, 0.307264, -0.197198, -0.094434, -0.095614, -0.155377, -0.162564, 0.140233, 0.14208, 0.142072, 0.140989, 0.140935, 0.16118, 0.149422, 0.146662]"
CCCN1C(=O)CC[C@@H]1C,"[89.830423386024, 80.8005688759935, 96.0866881159944, None, None, None, None, None, None, None, 98.2515941660217, None, None, 96.912489960014, None, 91.313854662024, None, 92.9340829000353, None, 95.956793753037, None, None, 100.439718049026, None, None]","[-0.423811, -0.251981, -0.275073, -0.122105, 0.284379, -0.380511, -0.313051, -0.268532, -0.119515, -0.427627, 0.134451, 0.144444, 0.154396, 0.14371, 0.1413, 0.199913, 0.157097, 0.16152, 0.155816, 0.151568, 0.148619, 0.159953, 0.148564, 0.15069, 0.145789]"
CC(C)=C1CCCO1,"[101.122447841014, None, None, None, None, None, None, None, 84.9628360730074, None, None, None, None, None, 84.7770934090126, None, 97.3962993990053, None, 93.4643280050164, None]","[-0.445869, -0.026728, -0.438876, 0.224852, -0.345093, -0.292264, -0.059149, -0.306739, 0.143974, 0.144325, 0.129672, 0.137507, 0.155138, 0.137978, 0.151804, 0.163519, 0.142439, 0.143759, 0.114987, 0.124763]"
N#CC1=CC1,"[None, None, None, None, None, 111.411085404988, 98.783721797998, None]","[0.038667, -0.193907, 0.079348, -0.126262, -0.254786, 0.191529, 0.132707, 0.132704]"
CCCCCNC(N)=O,"[89.3754793609955, 86.8924262479867, 88.7322826359786, 83.1920056749839, None, 95.9555387350046, 99.5712455930072, None, 100.142278782992, None, None, 96.9463754459998, None, 96.5617124290079, None, 98.4178840509943, None, 91.7650336329906, None, None, 107.137121606024, None]","[-0.424091, -0.24121, -0.311681, -0.253392, -0.202419, -0.402512, 0.461688, -0.549865, -0.411002, 0.133401, 0.142437, 0.135228, 0.136077, 0.129673, 0.129033, 0.133197, 0.13641, 0.18123, 0.16212, 0.172876, 0.239125, 0.260598, 0.243079]"
C[C@H](O)CCCC(N)=O,"[None, None, None, 90.99445258101, None, 89.1627538099975, 102.713183156029, None, 99.2254881340241, None, None, None, 103.382107750017, 96.0722554090309, None, 94.6220821100182, None, 89.2211121470285, None, 111.592435506012, None]","[-0.444318, 0.081657, -0.512674, -0.350063, -0.277154, -0.319429, 0.315992, -0.492666, -0.374104, 0.13476, 0.144092, 0.152816, 0.124863, 0.320513, 0.149503, 0.183599, 0.143305, 0.169323, 0.168697, 0.155459, 0.279892, 0.245936]"
CN1CCN(C)N=N1,"[71.8497805000131, None, None, None, None, None, None, None, None, None, None, 87.5682534410282, None, None, None, None, None, None]","[-0.323836, -0.090116, -0.199036, -0.198889, -0.090165, -0.323845, -0.112495, -0.11247, 0.161223, 0.137625, 0.137195, 0.149465, 0.139939, 0.139934, 0.149434, 0.161217, 0.137618, 0.137202]"
CC1=C[C@@H]1C(=O)O,"[107.674269309988, None, None, None, None, 110.482999593995, None, 88.694632096038, None, None, 110.79800911202, None, None]","[-0.432593, 0.101353, -0.12418, -0.260513, 0.342727, -0.33545, -0.421847, 0.161356, 0.166817, 0.151799, 0.178662, 0.138958, 0.332913]"
CC(C)OCCC=O,"[85.9166497529891, None, 86.2567596310221, 84.7337952880149, 77.7527576629838, 83.8471250710064, None, None, None, None, 93.2233645490184, None, None, None, 92.1942497890127, None, 88.6858469700245, None, 88.0181773940337]","[-0.43365, 0.028602, -0.409522, -0.310846, -0.12497, -0.256788, 0.115454, -0.273659, 0.147357, 0.154227, 0.144034, 0.114073, 0.14534, 0.134382, 0.145375, 0.145442, 0.134108, 0.150027, 0.141726, 0.109287]"
O[C@@H]1CC[C@H]2CO[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 106.311319762005, None, 97.9045816890061, None, 98.1988834100121, None, None, 95.2194706780081, None, None]","[-0.471433, 0.00635, -0.273214, -0.394707, 0.05474, -0.112185, -0.346187, 0.22582, -0.350902, 0.324136, 0.14154, 0.156786, 0.166125, 0.162296, 0.156486, 0.147273, 0.127651, 0.130235, 0.149192]"
CC1=NOCCC1,"[98.372703403037, None, None, None, None, None, None, 92.4245455920377, None, None, 93.9813954210307, None, 98.5145204370356, None, 85.2546277580197, None]","[-0.442641, 0.091571, -0.055454, -0.216087, -0.116626, -0.2762, -0.329587, 0.159877, 0.14177, 0.146004, 0.142404, 0.135971, 0.143311, 0.152301, 0.167953, 0.155434]"
O=C(O)[C@@H]1C[C@H](O)[C@H](O)C1,"[None, 112.112640467018, None, None, None, None, None, None, None, None, 108.824493306973, None, 96.4192678859752, None, None, 103.862152135017, None, 106.204643232024, 96.2849809600289, None]","[-0.309014, 0.335714, -0.391443, -0.18774, -0.375204, 0.008876, -0.487499, 0.137811, -0.540639, -0.398543, 0.36659, 0.152527, 0.193256, 0.164044, 0.137144, 0.328487, 0.147672, 0.348184, 0.170768, 0.199009]"
CN1CCC(N)=C(C#N)C1,"[81.6238606840551, None, None, None, 110.985006794047, None, None, None, None, None, 92.2908861750541, None, None, 91.0684986430727, None, 87.3323100570889, None, 93.3093332820867, None, 79.0711540720438, None]","[-0.366792, -0.180557, -0.256918, -0.270939, 0.218891, -0.529895, 0.053454, -0.286201, 0.010729, -0.270375, 0.139672, 0.143254, 0.146064, 0.148582, 0.156276, 0.155038, 0.160436, 0.251072, 0.264966, 0.152932, 0.160311]"
C[C@]1(O)C=CCC1,"[None, None, None, None, None, None, None, 101.387884148022, None, None, 104.170259054024, 113.045118841018, 111.608123231043, 84.4018430270326, None, 95.8865127450361, None]","[-0.427913, 0.229572, -0.452844, -0.230315, -0.122226, -0.259777, -0.358887, 0.136534, 0.151764, 0.145856, 0.31103, 0.149171, 0.141332, 0.140325, 0.143407, 0.14489, 0.158078]"
C=C1[C@H](C)CCCC1(C)C,"[None, None, None, None, None, None, None, 74.2361972269805, None, None, 108.279815495028, None, None, 100.609145479026, None, None, 97.8700686940219, None, 96.5271994340237, None, 97.8161029200155, None, None, None, None, None, None, None]","[-0.326961, 0.082007, -0.182184, -0.508515, -0.262259, -0.291068, -0.312236, 0.050123, -0.456782, -0.520091, 0.132433, 0.13421, 0.154382, 0.158126, 0.161837, 0.146211, 0.150135, 0.14282, 0.146085, 0.156025, 0.158487, 0.150635, 0.151972, 0.159198, 0.143921, 0.163097, 0.166107, 0.152285]"
CC[C@H](C=O)CC(=O)OC,"[88.52206712101, None, None, None, None, 93.5816721880055, None, 101.297522852, 94.4921877469895, 98.9832696599936, None, None, 96.1268486920357, None, None, 88.2095676390499, 92.6328785799754, None, 98.4687122800086, None, None]","[-0.446117, -0.248729, -0.130136, 0.08736, -0.274909, -0.358976, 0.399061, -0.347433, -0.270715, -0.254655, 0.149036, 0.1567, 0.143953, 0.139897, 0.156946, 0.158123, 0.121705, 0.193357, 0.174069, 0.145282, 0.150252, 0.155931]"
CN1NC1(C)C,"[69.797826069986, None, None, 94.3258978619813, None, None, 95.2301383309812, None, None, 82.6918810019982, None, None, None, None, None, None]","[-0.325425, -0.194656, -0.316588, 0.159728, -0.415456, -0.422075, 0.133921, 0.147929, 0.143382, 0.222106, 0.154106, 0.145407, 0.143055, 0.147015, 0.140315, 0.137238]"
CCC[C@H](CC)OC(C)=O,"[88.9512832770321, 88.7304001089833, None, None, 90.5294684120425, None, 101.349606098976, 93.8521285670003, None, 100.122826004041, None, None, 96.8748394200377, None, 98.0451437050436, None, None, 97.8380657350314, None, 99.9151205250308, None, None, 97.3617864040211, None, None]","[-0.426489, -0.248652, -0.275134, -0.048041, -0.230718, -0.443441, -0.282263, 0.37029, -0.444563, -0.333858, 0.137065, 0.143685, 0.136339, 0.137996, 0.136243, 0.142921, 0.147713, 0.195202, 0.13563, 0.137059, 0.143083, 0.160076, 0.138969, 0.157471, 0.157077, 0.15634]"
O=CN[C@@H]1CCCCC1=O,"[None, 104.231754936012, None, None, None, None, None, None, None, None, 93.7103115330017, 111.19333978202, None, 98.935578976007, None, 97.9146218330164, None, 97.5613342660167, None, 90.6819530990143, None]","[-0.385945, 0.20632, -0.338563, -0.092373, -0.287026, -0.292433, -0.2939, -0.319216, 0.269149, -0.310414, 0.097468, 0.264513, 0.178423, 0.188961, 0.156916, 0.15931, 0.152151, 0.15482, 0.161877, 0.159801, 0.170162]"
CCOCCCCCCO,"[None, None, 85.6386632660132, 85.4654707819868, 88.7172224200166, 86.187106131984, 87.9723692369354, 85.5081413940217, 94.7820969050066, 101.227241844, None, None, 93.5697495169999, None, 93.5741420800245, None, 94.4677148960156, None, 91.9200283559917, None, 90.8193775699883, None, 94.252479309024, None, 93.3156083719995, None, 102.39189854802]","[-0.410251, -0.072277, -0.301366, -0.095992, -0.236288, -0.310335, -0.307298, -0.22212, -0.092859, -0.467891, 0.129102, 0.139945, 0.139966, 0.11064, 0.11068, 0.115813, 0.115804, 0.140712, 0.140773, 0.141835, 0.141867, 0.139293, 0.139338, 0.138011, 0.137959, 0.112101, 0.112105, 0.310732]"
CC(C)=NN1CCOCC1,"[89.9163921190209, None, None, 56.6094694169679, None, None, None, None, None, None, 88.3200092230207, None, None, None, None, None, 96.9187650499982, None, 95.3092044649956, None, None, None, None, None]","[-0.437561, 0.154962, -0.534885, -0.173308, -0.111914, -0.19479, -0.110312, -0.305382, -0.09646, -0.240067, 0.143161, 0.145296, 0.151882, 0.172152, 0.180814, 0.15047, 0.14101, 0.138802, 0.126618, 0.13469, 0.131512, 0.128026, 0.152915, 0.152368]"
CC(=O)N[C@@H]1CCNC1=O,"[89.5103937959759, None, 99.7657733829798, None, None, None, None, None, None, None, 97.277072689021, None, None, 108.88034160801, None, 99.1589721800137, None, 92.8550167660209, None, 109.406821659001]","[-0.46275, 0.393754, -0.40306, -0.406243, 0.006961, -0.316113, -0.12736, -0.321797, 0.254951, -0.367495, 0.132107, 0.161501, 0.162214, 0.258458, 0.166386, 0.18043, 0.153386, 0.144161, 0.144253, 0.246257]"
N#C[C@@H]1CCCC/C1=N\O,"[None, None, None, None, None, None, None, None, 63.354563658024, None, None, 99.9571636280316, None, 98.0978544610175, None, 97.8669311490298, None, 86.6765631520323, None, 83.1336473380242]","[0.051863, -0.282109, -0.021061, -0.311038, -0.302385, -0.279493, -0.359837, 0.08532, -0.073307, -0.370832, 0.173841, 0.171686, 0.168855, 0.177982, 0.152568, 0.150796, 0.160031, 0.180057, 0.190774, 0.33629]"
CN1CCN(C)C1=NO,"[67.2959476869891, None, None, None, None, None, None, 61.7148826409904, None, 92.5820503510324, None, None, None, None, None, None, None, None, None, 80.3531549590174]","[-0.352983, -0.188819, -0.19104, -0.192158, -0.198387, -0.349071, 0.311195, -0.228694, -0.412893, 0.137028, 0.167792, 0.145933, 0.141297, 0.136752, 0.1409, 0.140596, 0.143916, 0.183273, 0.136156, 0.329208]"
C=CCCCC=C(C)C,"[None, 99.7845986530036, 75.3519082289815, 73.6394361679891, 99.2593736200099, None, 98.796271978002, None, 109.527930896016, None, 105.794252346026, 83.7856291890189, None, 98.0438886870111, None, None, None, 106.230998610029, 87.2726967020254, None, None, None, None, None]","[-0.30866, -0.091596, -0.318297, -0.234124, -0.356662, -0.139586, 0.048485, -0.435703, -0.452768, 0.120357, 0.127456, 0.13564, 0.162953, 0.138789, 0.145444, 0.145282, 0.16665, 0.149251, 0.13204, 0.145251, 0.143265, 0.132184, 0.157849, 0.154099, 0.132401]"
C=CCC(CO)CO,"[None, 98.5559360310024, 75.1065522099946, 86.4927030150328, None, None, None, 109.578759125031, None, 105.723971338025, 85.1291259580156, None, 97.0756423000301, None, None, None, None, None, None]","[-0.29621, -0.12203, -0.342995, -0.169165, -0.077163, -0.511449, -0.043771, -0.48313, 0.126307, 0.133368, 0.147466, 0.161536, 0.157389, 0.151624, 0.142221, 0.12988, 0.3219, 0.115484, 0.12033, 0.338408]"
C/C=C/N1CCNCC1,"[101.205906538053, None, 96.3502418960068, None, None, None, None, None, None, 84.2468483040316, None, None, 107.083155832018, 104.981628191045, 90.5733940420386, None, 91.5717608610506, None, 94.7024032620295, None, None, None, None]","[-0.449654, -0.163407, -0.054548, -0.143221, -0.225959, -0.205468, -0.363211, -0.195827, -0.180718, 0.140421, 0.140025, 0.126701, 0.132688, 0.121632, 0.155298, 0.14065, 0.13518, 0.138347, 0.209296, 0.135787, 0.13392, 0.138071, 0.133995]"
O=C(O)CC1=CC(=O)OC1,"[None, 111.78508076906, 80.5539578390098, 102.286477036001, None, None, None, None, None, None, 113.299259986018, 81.9388702020088, None, 117.854347817003, 79.4646022150492, None]","[-0.316586, 0.364908, -0.401065, -0.367967, 0.059887, -0.233503, 0.310826, -0.293788, -0.247209, -0.080629, 0.342975, 0.184609, 0.191368, 0.163648, 0.14116, 0.181363]"
CN(C)/N=C/CO,"[72.1641625089328, None, 61.7801435769683, None, 91.1739201549493, 80.4127683139382, 91.2015305509509, None, None, None, None, None, 102.194860721946, 75.1944034699512, None, 104.862401480953]","[-0.312178, -0.091007, -0.394456, -0.183369, -0.069634, -0.055717, -0.485134, 0.139372, 0.136657, 0.152493, 0.162487, 0.149469, 0.15592, 0.124447, 0.116252, 0.117955, 0.336442]"
CC[C@](C)(N)CN,"[88.2327854719913, None, None, None, None, 87.6002563999831, None, None, None, 96.0214271800165, None, 99.123204166997, None, None, 99.7845986530036, None, 90.0142835229878, None, 97.8845014009855, None]","[-0.455606, -0.298604, 0.205901, -0.515438, -0.54709, -0.224628, -0.568567, 0.150797, 0.135326, 0.146456, 0.134224, 0.167364, 0.154656, 0.159994, 0.1511, 0.246156, 0.217858, 0.133563, 0.135886, 0.237786, 0.232867]"
O=c1[nH]ncn2cccc12,"[None, None, None, None, None, None, None, None, None, None, None, 105.459790049014, 112.959777617019, 119.044104881032, 117.986124707027, 119.361624435015]","[-0.341201, 0.239751, -0.195081, -0.144094, 0.002101, -0.046753, -0.108163, -0.192735, -0.186962, 0.052885, 0.263047, 0.163627, 0.177654, 0.15154, 0.164385]"
CCCCC(C)(C)C(C)=O,"[89.4752532920289, 87.6473195749713, 87.241948760996, 74.6704334549543, 76.4506764880253, None, 79.3635732660189, 83.0564637309694, None, 99.5404976520135, None, None, 97.2293820049987, None, 97.2557373830035, None, 95.6775522480287, None, None, None, None, None, None, None, 94.6641252130191, None, None]","[-0.427758, -0.222764, -0.335714, -0.358079, 0.008423, -0.436871, -0.461295, 0.218558, -0.473945, -0.284029, 0.137424, 0.138352, 0.142473, 0.133336, 0.129314, 0.163296, 0.157438, 0.167226, 0.171989, 0.166951, 0.142412, 0.157474, 0.150167, 0.161739, 0.163964, 0.16483, 0.163478, 0.161612]"
CNCCCCCCO,"[82.419542096008, 82.8054601310324, 80.4868143760009, 87.8864005040454, 86.4337171690034, 87.9322086610011, 85.5483019700274, 94.8210024630154, 91.3740955260502, None, None, 92.8543892570225, 90.226381565023, None, 97.399436944033, None, 90.5219383040259, None, 89.2110720030182, None, 94.6095319300143, None, 87.6510846290331, None, 102.713810665027]","[-0.328144, -0.354973, -0.165694, -0.262292, -0.295198, -0.307591, -0.222791, -0.092348, -0.467617, 0.137962, 0.140102, 0.122148, 0.203929, 0.131803, 0.116631, 0.146607, 0.128742, 0.139896, 0.142542, 0.139312, 0.137096, 0.138311, 0.137761, 0.111202, 0.112101, 0.310503]"
COC(=O)C(C=O)C=O,"[96.9080973969894, 103.121064005998, None, 79.2004209259672, 70.7754850919789, None, None, None, 99.0303328349104, None, None, 88.2848687190381, None, None]","[-0.252467, -0.258123, 0.317049, -0.32457, -0.124794, 0.093371, -0.257438, 0.082916, -0.234118, 0.149669, 0.153873, 0.162697, 0.191346, 0.152808, 0.147778]"
CC1(C)CC(C)(C)N1C=O,"[83.5270954810296, None, None, None, None, None, None, 96.3684396569965, None, None, None, None, None, None, None, None, 101.790744926039, None, None, None, None, None, None, None, 90.7484690530247]","[-0.410391, -0.072851, -0.4107, -0.20411, -0.0341, -0.426027, -0.426021, -0.043203, 0.173176, -0.393778, 0.150542, 0.153362, 0.150763, 0.15065, 0.150763, 0.153385, 0.156532, 0.156574, 0.182328, 0.134507, 0.14801, 0.134558, 0.182316, 0.147989, 0.095727]"
CCC(CC)C(=O)C(=O)O,"[None, 74.7695798769893, None, None, None, None, 81.7801104250173, None, None, None, None, None, None, None, 83.1775729680203, None, None, None, None, None, None]","[-0.473013, -0.241099, -0.162309, -0.250324, -0.436221, 0.099815, -0.299673, 0.323531, -0.2769, -0.367444, 0.153869, 0.172426, 0.151122, 0.156552, 0.146672, 0.1971, 0.142607, 0.159041, 0.147429, 0.146522, 0.152363, 0.357931]"
C=C(C)CCCC#N,"[None, 98.6971255560026, 98.0947169160254, 78.9644775420278, 83.9738818890074, None, None, 110.366910429038, None, 87.9271885890494, None, None, 87.6153166160164, None, 98.6293545840311, None, 92.4521559880393, None]","[-0.29649, 0.036513, -0.444849, -0.331416, -0.319056, -0.22221, -0.217411, 0.02945, 0.120916, 0.148405, 0.155335, 0.142684, 0.146806, 0.188402, 0.159299, 0.164863, 0.170342, 0.193067, 0.17535]"
O=C1CCNC(=O)C1,"[None, None, None, None, None, None, None, None, 90.6053970009935, None, 90.4202818459972, None, 110.123436937011, 89.4752532920289, None]","[-0.268908, 0.230907, -0.310449, -0.159667, -0.335141, 0.289965, -0.355599, -0.343963, 0.166845, 0.162538, 0.153418, 0.160423, 0.244683, 0.184229, 0.180719]"
C[C@@H]1C(=O)NCC(=O)N1C,"[None, None, None, None, None, None, None, None, 94.3227603169892, None, 100.762885183995, None, None, None, 108.156823731018, 83.8540276699889, None, 92.8587818200114, None, None]","[-0.404307, -0.154545, 0.312197, -0.361395, -0.332606, -0.194741, 0.285357, -0.384123, -0.138562, -0.346246, 0.175189, 0.144455, 0.154665, 0.166831, 0.248616, 0.166728, 0.17188, 0.164603, 0.179466, 0.146539]"
NCCC[C@H](NN)C(=O)O,"[88.7705606849533, 81.920044931985, 91.6690247559833, None, None, 70.6048026439461, None, None, 113.072101728021, 103.598598354969, None, 91.0779112779776, None, 95.9530286990109, None, 96.8509940780266, None, None, 80.670047004002, 81.5460495680019, None, None]","[-0.607065, -0.176285, -0.340308, -0.291645, -0.104838, -0.326042, -0.536051, 0.368981, -0.326999, -0.393677, 0.237384, 0.23805, 0.178675, 0.129431, 0.147827, 0.185697, 0.172724, 0.155717, 0.150691, 0.260595, 0.243219, 0.265299, 0.36862]"
C1=CC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, 114.051643277045, 113.773656790033, 78.8257980530212, None, 79.0410336400129, None, 95.2702989070225, None, 84.7614056840166, None]","[-0.166217, -0.214263, 0.088005, -0.028318, -0.259636, -0.279552, -0.263874, -0.27269, 0.142178, 0.138052, 0.149236, 0.150957, 0.134341, 0.138793, 0.134001, 0.134161, 0.134734, 0.140095]"
OCc1ccnnc1,"[84.0491829689956, 99.1137915320208, None, None, None, None, None, None, 103.311199233017, 81.5937402520241, None, 111.524037025006, 107.651051477011, 106.844074903015]","[-0.460924, -0.07608, 0.022413, -0.152864, -0.068573, -0.12462, -0.107454, -0.118404, 0.321611, 0.154833, 0.145801, 0.171417, 0.149628, 0.143215]"
C=CC(=O)OC(C)(C)O,"[None, 103.796263690041, None, None, 99.4777467519936, 87.8801254139899, None, 104.033462092013, 110.821854454031, None, 111.138118990017, None, None, None, None, None, None, 107.582652996041]","[-0.248093, -0.202293, 0.445801, -0.415617, -0.261459, 0.216132, -0.426902, -0.385321, -0.44436, 0.162086, 0.145746, 0.152928, 0.169292, 0.147807, 0.156082, 0.153352, 0.141683, 0.146046, 0.347089]"
c1ccocccnc1,"[None, None, None, None, None, None, None, None, None, 106.401681058026, 94.0767767890039, None, None, 97.4264198310363, 93.3996945780369, 83.4003386630286]","[-0.156944, -0.130077, -0.030526, -0.273234, 0.02506, -0.176479, -0.021676, -0.168379, -0.060892, 0.136874, 0.138741, 0.138971, 0.137547, 0.1588, 0.14569, 0.136523]"
CC1(C)COCN1,"[84.7526205580031, None, None, None, None, None, None, None, None, None, None, None, None, 93.1198255640301, None, 92.2965337560398, None, 91.935088572025]","[-0.434436, 0.000728, -0.4391, -0.020594, -0.328428, 0.002018, -0.358121, 0.144858, 0.155723, 0.154333, 0.149596, 0.161754, 0.138866, 0.117734, 0.100441, 0.118367, 0.123134, 0.213128]"
CCOC/N=C(\N)NC#N,"[88.1643869909856, 85.0883378729759, 80.1391743899869, 89.1037679640038, None, 108.446732889035, 91.2398085999969, None, None, 101.059069432032, None, None, 94.1997685530144, None, 85.8426036910334, None, 106.110516882012, None, 95.7007700810057]","[-0.402269, -0.098686, -0.355032, -0.058993, -0.347197, 0.410027, -0.540676, -0.337233, -0.075686, -0.01185, 0.144242, 0.137661, 0.132909, 0.121336, 0.145555, 0.147048, 0.150394, 0.293103, 0.266207, 0.27914]"
CC(=O)O[C@@H]1CCNC1,"[93.9305671919807, None, 100.171771705989, None, None, None, None, None, None, 97.2381671310122, None, None, None, 96.6276008740199, None, 89.7256293830032, None, 90.9404868070036, 87.921541008028, None]","[-0.450948, 0.357414, -0.338331, -0.277899, 0.046744, -0.256681, -0.17976, -0.369053, -0.213515, 0.156515, 0.158317, 0.158374, 0.153147, 0.14331, 0.142377, 0.132796, 0.131888, 0.210863, 0.147035, 0.147409]"
CC(C)(C)NCCC(=O)O,"[81.1952720370314, None, None, 81.3891723179699, 81.9056122250215, 76.9156606569928, 95.0475332120142, None, None, 100.157966508024, None, None, None, None, None, None, None, None, 93.7165866230215, 89.6045201460236, None, 92.7947759020304, None, 112.189824074037]","[-0.435758, 0.041949, -0.424109, -0.433074, -0.348594, -0.194125, -0.322935, 0.34053, -0.324345, -0.409828, 0.143979, 0.159718, 0.147618, 0.143459, 0.155611, 0.142968, 0.158512, 0.141057, 0.14047, 0.204726, 0.147324, 0.151469, 0.177138, 0.162729, 0.333511]"
C1CN[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.2635168370273, None, 90.7541166340461, None, 94.2876198130423, None, 96.7662803630265, None, 95.6148013480444, None, 95.7277529680446, None, None, 96.8447189880424, None]","[-0.267915, -0.198688, -0.423979, 0.067963, -0.376333, -0.202929, -0.322966, -0.112846, -0.294505, 0.141169, 0.136499, 0.132862, 0.131427, 0.204291, 0.133262, 0.145414, 0.145161, 0.130896, 0.127802, 0.136279, 0.142348, 0.132689, 0.146095, 0.146003]"
C=CCC1=CCCC1=O,"[None, 88.4141355729971, 94.389276270964, None, None, None, None, None, None, 109.751324100023, None, 106.139382296011, 77.9177925299952, None, 112.280185370023, 82.5243360989931, None, 91.2805966850009, None]","[-0.287026, -0.134426, -0.297077, 0.001566, -0.161712, -0.238522, -0.307133, 0.196473, -0.300247, 0.12616, 0.131584, 0.155847, 0.161079, 0.17698, 0.167535, 0.145323, 0.147067, 0.158207, 0.15832]"
CC[C@H](C)[C@@H]1N[C@@H]1CC,"[89.959690239983, None, None, None, None, None, None, 85.4108774989819, None, 100.020542037014, None, None, 97.4854056769943, None, None, 98.9782495880063, None, None, None, 92.4145054479917, None, 93.9952006189958, None, 100.245190259018, None, None]","[-0.463276, -0.226735, -0.200107, -0.417125, -0.09895, -0.372143, -0.001543, -0.337018, -0.395749, 0.176139, 0.142889, 0.135278, 0.135803, 0.138582, 0.144351, 0.143771, 0.147185, 0.144461, 0.148862, 0.218807, 0.131156, 0.144474, 0.140114, 0.140371, 0.139477, 0.140927]"
CN1C=C(C(=O)O)N(C)C1,"[61.7224127490427, None, None, 99.9383383580078, None, 110.99755697398, None, 55.5954148728886, None, None, None, None, None, None, 84.9691111630272, 91.5008523440156, None, None, 81.9087497700135, None]","[-0.339008, -0.134154, -0.053086, -0.039826, 0.337869, -0.355709, -0.426154, -0.162296, -0.369171, -0.136849, 0.149742, 0.141597, 0.153139, 0.17617, 0.336026, 0.140694, 0.188544, 0.130043, 0.143315, 0.119114]"
CCCC(CCC)[C@H](C)O,"[None, None, 84.6534741360037, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6067725480134, None, None, None, None, None, None, None, None, 100.110275824037, None, None, 103.780575965009]","[-0.428349, -0.240711, -0.323484, -0.130026, -0.402804, -0.260212, -0.421179, 0.012385, -0.443736, -0.458538, 0.138527, 0.140099, 0.13587, 0.138545, 0.131911, 0.161879, 0.156213, 0.142684, 0.177839, 0.175364, 0.139515, 0.143915, 0.136024, 0.137029, 0.143196, 0.1465, 0.141762, 0.160543, 0.143096, 0.306143]"
C=C(C)c1cccc(O)c1,"[None, 93.2007742250397, 110.354987757997, None, None, None, None, 112.75960224599, None, None, 109.603231976004, None, 88.02759002901, None, None, 110.881467809023, 110.865152575029, 112.164723714029, 89.1922467330301, 110.797381603021]","[-0.316271, 0.060104, -0.489716, 0.138593, -0.228577, -0.134387, -0.216731, 0.25443, -0.429025, -0.264401, 0.127642, 0.118991, 0.169766, 0.155255, 0.137476, 0.147809, 0.142667, 0.152415, 0.320767, 0.153193]"
CC/C=C1/CCOC1=O,"[72.5833385209802, 100.373829603978, None, None, None, None, None, None, None, 100.534471908001, None, None, 79.2644268440196, None, 105.275929912015, 81.9507928730144, None, 95.1899777550112, None]","[-0.411284, -0.286356, -0.087135, -0.085571, -0.319424, -0.06498, -0.237924, 0.350654, -0.31178, 0.14081, 0.132286, 0.158479, 0.131963, 0.168192, 0.149154, 0.155589, 0.153833, 0.134324, 0.129173]"
COCOCCC#N,"[84.8410993270294, 89.584439858003, 90.7415664539707, 86.2887625900127, 80.4930894660208, None, None, 96.2686657259987, None, None, 95.8319194619956, None, 96.8710743660116, None, 93.038249394022, None]","[-0.252041, -0.311369, 0.060321, -0.312015, -0.130594, -0.20094, -0.219835, 0.029609, 0.128709, 0.146256, 0.142683, 0.130175, 0.127325, 0.140387, 0.166874, 0.177723, 0.176731]"
CC[C@H](C)NC(=O)CC#N,"[90.2703071949835, None, None, None, 103.724727664008, None, 81.1237360110337, None, None, 99.7845986530393, None, None, 97.7759423440099, None, None, 100.867051678017, None, None, 110.785458932016, 91.2768316310105, None]","[-0.400357, -0.29792, -0.048612, -0.414078, -0.34711, 0.32333, -0.37689, -0.261255, -0.206811, 0.034911, 0.136788, 0.141671, 0.147743, 0.152533, 0.143466, 0.170061, 0.143494, 0.136089, 0.169797, 0.264503, 0.194857, 0.193788]"
CO[C@@H]1C=CC[C@H](C)O1,"[84.6390414289688, None, None, None, None, None, None, None, None, 96.3107088289996, None, None, None, 111.008224627024, 107.845579267019, 85.5495569880242, None, None, 101.704776193007, None, None]","[-0.245203, -0.296048, 0.142851, -0.141887, -0.161942, -0.215157, -0.00234, -0.42439, -0.298025, 0.114565, 0.138821, 0.152202, 0.114919, 0.146698, 0.142007, 0.140583, 0.140925, 0.120621, 0.133822, 0.147103, 0.149874]"
CC(=N)N(C)CC(=O)O,"[101.845338209009, None, 96.6865867200137, 86.8177526769969, None, None, None, 113.367658467024, 96.2843534510304, None, None, 101.196493903042, 91.3408375490272, None, None, 91.0396332290386, None, None]","[-0.533483, 0.340976, -0.57774, -0.158936, -0.349047, -0.295808, 0.332665, -0.320772, -0.389002, 0.184072, 0.175455, 0.144054, 0.209638, 0.1598, 0.15854, 0.177465, 0.200401, 0.162011, 0.379711]"
CNc1ncccc1C#N,"[89.1765590079983, 108.827003342967, None, None, None, None, None, None, None, None, 91.8610425100336, None, None, 98.6419047639994, 105.748444188999, 114.291979224009, 111.945723073011]","[-0.289492, -0.370378, 0.350166, -0.297728, -0.060471, -0.194992, -0.117046, 0.061366, -0.276768, 0.026824, 0.140019, 0.155148, 0.155103, 0.257051, 0.145799, 0.14873, 0.166669]"
CCC(O)(CC)CC(C)=O,"[None, 85.8244059299723, 98.4467494649927, None, None, 80.9210506040104, 85.715846872961, 86.8547757079391, None, None, None, None, None, None, 106.425526400002, None, None, None, None, None, 92.3072014090129, None, 94.848612859017, None, None]","[-0.449835, -0.353863, 0.247224, -0.478111, -0.288725, -0.459171, -0.485813, 0.354579, -0.475127, -0.346623, 0.133096, 0.149663, 0.151918, 0.170814, 0.175494, 0.337818, 0.149305, 0.146743, 0.138692, 0.176208, 0.142204, 0.187772, 0.190818, 0.159788, 0.162362, 0.16277]"
CC(=O)CCCC=C(C)C,"[85.1981519480197, None, 85.4893161239979, 85.2132121639816, 74.6396855139962, 100.596595299022, None, 98.5019702570316, None, 94.9490142990132, None, None, 90.1943786059968, None, 97.4941908030078, None, 84.5034994850257, None, 106.191465543022, 87.5770385670061, None, None, None, None, None]","[-0.432663, 0.209116, -0.296476, -0.363128, -0.225493, -0.383014, -0.135401, 0.071687, -0.521425, -0.437808, 0.150095, 0.157016, 0.159036, 0.172913, 0.186071, 0.147046, 0.159898, 0.197579, 0.14747, 0.130615, 0.162329, 0.155587, 0.167112, 0.133497, 0.146956, 0.141386]"
O=C(O)[C@@H]1CCC1=O,"[None, 112.214296924975, None, None, None, None, None, None, 115.085150600004, None, 100.878346839989, None, 91.8484923299939, None]","[-0.327141, 0.309642, -0.394445, -0.112243, -0.288487, -0.281762, 0.151573, -0.222031, 0.337931, 0.170984, 0.153602, 0.165879, 0.180791, 0.155707]"
CC(C)C1(C)CCCCC1,"[83.5911013990464, None, 78.9123942950166, 83.7868842070515, None, None, None, None, None, None, None, None, None, 92.502984217018, None, None, None, 97.9397221930244, None, None, None, None, None, None, 96.9413553740481, None, None, None, None, None]","[-0.471421, -0.099877, -0.460942, 0.14293, -0.53017, -0.37403, -0.316421, -0.24943, -0.311531, -0.345567, 0.154275, 0.147532, 0.148783, 0.137779, 0.14479, 0.156844, 0.145387, 0.165498, 0.154059, 0.151695, 0.161067, 0.16812, 0.14277, 0.155257, 0.140342, 0.139548, 0.142266, 0.15744, 0.143676, 0.159329]"
CCC[C@H](C)[C@@H]1CO1,"[88.8220164229661, 87.8820079409851, None, None, None, None, None, None, 100.158594016987, None, None, 96.7543576920209, None, 97.4333224300188, None, None, 100.673151397007, None, None, None, 102.920888635004, None]","[-0.426445, -0.249989, -0.312196, -0.153234, -0.433281, 0.011032, -0.063203, -0.332641, 0.142481, 0.137826, 0.136561, 0.137427, 0.134771, 0.147549, 0.143068, 0.153544, 0.137341, 0.143671, 0.164059, 0.151159, 0.116614, 0.113887]"
C/C=C(\C)[C@H](C)C(C)=O,"[100.640520928983, None, 98.5346007250206, None, None, None, 85.1027705799751, None, 85.0745326750107, None, None, 105.95614966801, None, None, None, None, 100.120315968012, None, None, 94.6170620380309, None, None]","[-0.443459, -0.052223, -0.029676, -0.501852, -0.177838, -0.439059, 0.219924, -0.448679, -0.286472, 0.127138, 0.147367, 0.149993, 0.134632, 0.176972, 0.140692, 0.176151, 0.157606, 0.159674, 0.149751, 0.156558, 0.156236, 0.165988, 0.160574]"
Cc1ccnc(C=O)c1,"[103.641896476003, None, None, None, None, 94.313347682013, None, None, None, 90.9768823290187, None, None, 112.352348905019, 106.691590216008, 92.6184458730118, 113.911081261007]","[-0.46568, 0.127076, -0.142242, -0.075469, -0.229776, 0.129947, 0.081876, -0.277494, -0.20443, 0.155747, 0.15041, 0.167736, 0.145749, 0.14595, 0.11461, 0.175989]"
CCCN1CC=CCC1,"[88.9424981510186, 79.9233112939969, 80.6813421660092, None, None, None, None, None, None, 100.595340281026, None, None, 96.8591516950417, None, 91.9124982480107, None, 76.3747478990387, None, 109.858628139037, 108.501326172004, 85.0657475490329, None, 91.5196776140037, None]","[-0.403104, -0.289458, -0.22993, -0.177454, -0.228476, -0.148839, -0.16823, -0.211016, -0.244565, 0.145512, 0.132016, 0.136721, 0.149556, 0.138486, 0.146232, 0.139582, 0.145343, 0.149466, 0.135794, 0.135216, 0.136156, 0.132206, 0.138102, 0.140685]"
OCCN1CCCNCC1,"[97.0536794850142, 78.5383989310335, 81.2159798340148, None, None, None, None, None, None, None, 105.560191489046, 91.5679958070244, None, 90.5558237900473, None, 88.223372837015, None, 94.7927645580153, None, 87.8393373290215, None, 93.0840575510134, 93.2541124900121, None, 88.235923017019, None]","[-0.478031, -0.018114, -0.26472, -0.247505, -0.230529, -0.297389, -0.204657, -0.325773, -0.21969, -0.244335, 0.314591, 0.125631, 0.107538, 0.144867, 0.144539, 0.138943, 0.155923, 0.148957, 0.131743, 0.149467, 0.151199, 0.20742, 0.155112, 0.14042, 0.146542, 0.167851]"
C[C@H](CO)N1CCCC1,"[None, None, 97.398809434999, None, None, None, None, None, None, 100.387007293016, None, None, None, 92.3166140440248, None, None, 90.1084098729998, None, 95.5777783169952, None, None, None, None, None]","[-0.440193, -0.103116, -0.055491, -0.479064, -0.226441, -0.262477, -0.251933, -0.253749, -0.25072, 0.150209, 0.162282, 0.141202, 0.131402, 0.130565, 0.127271, 0.32526, 0.148665, 0.145809, 0.138927, 0.134111, 0.132726, 0.139757, 0.164178, 0.15082]"
NCCNC(=O)C1CC1,"[88.5961131830014, 76.5736682520002, None, 98.501970256996, None, 99.2662762189568, None, None, None, 97.848105879006, None, 91.9507762969854, None, 89.7482197070175, None, 106.517770223018, 107.409460512014, None, None, None, None]","[-0.569338, -0.168297, -0.14043, -0.398082, 0.366024, -0.417574, -0.190979, -0.254039, -0.253178, 0.233614, 0.228251, 0.129581, 0.162364, 0.143548, 0.160223, 0.246221, 0.125295, 0.137257, 0.160921, 0.137893, 0.160727]"
CCc1ccccc1CN,"[77.9930936099834, 99.0817885729945, None, None, None, None, None, 92.6805692639977, 75.2188763209964, None, 99.0190376730103, None, None, 86.5228234470281, None, 110.567713309031, 111.060307874035, 111.117411192998, 110.502452373017, 78.6067974120034, None, 99.1464220000097, None]","[-0.380409, -0.389926, 0.110468, -0.169391, -0.154458, -0.15606, -0.161763, 0.045188, -0.275518, -0.503073, 0.136252, 0.141112, 0.143626, 0.150586, 0.140503, 0.142634, 0.140394, 0.140887, 0.140766, 0.150226, 0.158957, 0.222738, 0.226262]"
CCC[C@H](C)CC#N,"[88.5917206199768, 88.2497282149842, None, None, None, None, None, 99.2279981700178, None, None, 96.2473304200169, None, 98.0112582189865, None, None, 100.848226407993, None, None, 92.4967091269982, None]","[-0.43436, -0.250085, -0.322168, -0.113936, -0.439657, -0.282513, -0.221241, 0.037477, 0.137501, 0.145383, 0.143384, 0.140401, 0.139486, 0.17527, 0.146603, 0.146067, 0.147036, 0.169953, 0.144605, 0.202095, 0.188698]"
C[C@@H]1C=CCCN1O,"[None, None, None, None, None, None, 64.1941707000087, None, None, None, None, None, 109.397409024025, 108.730366957032, 84.9502858930391, None, 93.7272542760303, None, 71.1519904920271]","[-0.453069, 0.012754, -0.164647, -0.167041, -0.220537, -0.207167, -0.120343, -0.434213, 0.147202, 0.136184, 0.145378, 0.137643, 0.144757, 0.138011, 0.135856, 0.139486, 0.149936, 0.140406, 0.339404]"
CC/C=C/OCCCCC,"[75.350025702022, 104.066720069, None, 100.48238866099, 63.8741411099963, 87.9246785530201, 88.8213889140033, 87.3950609570018, 89.3993247030066, 100.210677264034, None, None, 84.0585956040075, None, 107.616538482027, 108.033204458009, 95.8030540480328, None, 98.2672818910178, None, 97.1666311050144, None, 97.1747887220295, None, 100.15545647203, None, None]","[-0.396224, -0.285693, -0.199971, 0.03746, -0.26874, -0.120431, -0.253542, -0.29786, -0.239114, -0.424217, 0.135456, 0.135266, 0.13208, 0.135107, 0.125054, 0.146669, 0.132093, 0.134983, 0.135169, 0.143324, 0.143488, 0.136012, 0.13613, 0.13171, 0.131686, 0.13575, 0.14259, 0.135766]"
CC(=O)OC[C@H](C)C=O,"[95.5583255380443, None, 100.123453513004, 93.4574254059981, None, None, None, None, 97.305310594021, None, None, 97.799787686021, None, None, 100.695114212023, None, None, 88.0313550830361]","[-0.450506, 0.371098, -0.329703, -0.283229, -0.134048, -0.107219, -0.44812, 0.097532, -0.266993, 0.161682, 0.160831, 0.160289, 0.15962, 0.170946, 0.152157, 0.164296, 0.147339, 0.154431, 0.119599]"
CCCc1occc1C,"[90.4347145530321, 73.438633287961, 110.850092358995, None, None, None, None, 110.115279319996, None, 100.609145479026, None, None, 98.3457205159981, None, 84.1602520620362, None, 117.35736068901, 117.911451136002, 90.0958596929959, None, None]","[-0.461738, -0.204794, -0.409122, 0.212238, -0.248798, -0.016041, -0.218826, 0.022754, -0.470157, 0.15992, 0.145639, 0.135817, 0.131714, 0.147847, 0.158041, 0.173357, 0.152523, 0.138215, 0.158843, 0.136863, 0.155704]"
On1ccc2nccc-2c1,"[43.935670144006, None, None, None, None, None, None, None, None, None, None, 77.1434464240241, 115.73273988801, 114.155809771032, 111.948233109005, 117.63597468502, 113.13297010101]","[-0.388937, 0.083337, -0.043546, -0.270096, 0.137737, -0.276473, -0.030016, -0.319518, 0.031999, -0.052732, 0.352791, 0.17951, 0.155999, 0.131575, 0.129086, 0.179286]"
C=CCCCNCC=C,"[None, 99.1708948509836, 74.4570803949936, 81.0277271339907, 84.0033748119686, 68.4806846789942, 92.0229398319815, None, 109.593191831994, None, 105.713303685016, 83.960704200005, None, 97.5268212709968, None, 90.0669942789974, None, 93.2352872199883, 76.6646570570201, None, 106.980871864991, 109.567463962988, None]","[-0.295249, -0.122857, -0.297235, -0.27779, -0.17716, -0.359257, -0.165073, -0.119831, -0.296775, 0.129944, 0.123772, 0.136976, 0.150424, 0.151442, 0.139016, 0.150727, 0.137899, 0.129213, 0.209062, 0.115517, 0.142043, 0.138869, 0.12592, 0.130403]"
Cc1ccc(C)n1C1CC1,"[109.191586071974, None, None, None, None, None, None, None, None, None, None, 85.4679808180161, None, None, 117.158440336013, None, None, None, None, 99.2405483500217, None, None, None, None]","[-0.489252, 0.093179, -0.222475, -0.22261, 0.093437, -0.489485, -0.009771, -0.194469, -0.254271, -0.254375, 0.163606, 0.146485, 0.150958, 0.130963, 0.130963, 0.163646, 0.150965, 0.146527, 0.148367, 0.160877, 0.147905, 0.14791, 0.160919]"
CCC(=O)c1ccncn1,"[83.3539029969675, None, None, 92.8248963340256, None, None, None, None, None, None, 100.316098776017, None, None, 87.7502310509968, None, 115.199984746999, 105.996937753014, 107.486644118998]","[-0.407365, -0.278108, 0.203884, -0.296283, 0.15403, -0.17009, -0.016535, -0.215989, 0.030107, -0.255655, 0.148096, 0.148063, 0.142682, 0.16471, 0.164745, 0.17858, 0.156159, 0.148969]"
C=C(CCCC)OCC,"[None, 100.887759475001, 78.7724597880132, 88.1832122610094, 89.252487596985, 100.948627848025, 66.9922333310069, 89.3754793610312, 118.677639625029, None, 88.2647884310175, None, 97.6228301480397, None, 97.1189404210278, None, 99.6879622670336, None, None, 95.2866141410169, None, 101.45126255704, None, None]","[-0.4171, 0.293978, -0.348082, -0.265094, -0.241181, -0.423511, -0.282862, -0.116113, -0.422406, 0.125958, 0.141799, 0.150075, 0.153225, 0.1374, 0.151843, 0.130418, 0.127764, 0.136012, 0.13556, 0.140242, 0.134086, 0.135255, 0.143472, 0.143847, 0.135415]"
CCCCN(C=O)C(C)C,"[88.5572076249569, 87.3454877459843, None, 94.1219574369612, 94.8222574809052, None, None, 81.1933895100005, None, 99.9923041320142, None, None, 96.1845795199613, None, 96.7518476559559, None, 91.5642307529626, None, 90.6938757699841, 90.5031130340377, None, None, None, None, None, None]","[-0.4131, -0.272878, -0.277316, -0.286622, -0.076331, 0.151757, -0.378327, -0.194704, -0.38709, -0.39157, 0.136774, 0.129373, 0.146438, 0.15639, 0.140223, 0.149754, 0.146145, 0.165162, 0.198133, 0.106656, 0.157631, 0.146087, 0.154627, 0.141258, 0.148137, 0.154299, 0.149095]"
C#CN1CCOCC1,"[None, 116.085399945975, None, None, None, None, None, None, 111.751195283003, 93.2955280840145, None, 96.4895488940117, None, None, None, None, None]","[-0.508836, 0.259752, -0.184779, -0.195058, -0.115958, -0.302391, -0.116033, -0.195095, 0.197897, 0.155483, 0.150261, 0.137144, 0.137317, 0.137335, 0.137164, 0.155498, 0.150299]"
Cc1nc(CC(=O)O)no1,"[114.847952197961, None, None, 105.093324792977, 84.5380124800099, None, 111.773158098019, None, None, None, 93.1681437569794, None, None, 91.017670413987, None, 113.28608229698]","[-0.465062, 0.32051, -0.313711, 0.239729, -0.384525, 0.345639, -0.297345, -0.405947, -0.125488, -0.137382, 0.171582, 0.170125, 0.166601, 0.191757, 0.1851, 0.338417]"
CC[C@H](OC)C(OC)OC,"[89.3503790010232, None, None, 82.5437888780154, None, 86.012031120998, None, None, None, 100.104628243016, None, None, 96.7863606510114, None, None, 93.7253717489994, None, None, 91.8735926900019, None, None, None, None, None, None]","[-0.436621, -0.229021, -0.019502, -0.316593, -0.243842, 0.125004, -0.311105, -0.240291, -0.307118, -0.253223, 0.141548, 0.150748, 0.131559, 0.152723, 0.136215, 0.153759, 0.142537, 0.126035, 0.133985, 0.140534, 0.139461, 0.156159, 0.118839, 0.153996, 0.11473, 0.139485]"
CC[C@](C)(OC)C(=O)O,"[90.8921686140186, None, None, None, 84.7231276350419, None, None, 110.439073963999, 100.031209690023, None, None, 97.3391960800068, None, 100.813085904011, None, None, 95.6675121040183, None, None, None]","[-0.417506, -0.331231, 0.132474, -0.454382, -0.377938, -0.270237, 0.309854, -0.317628, -0.372279, 0.149415, 0.164898, 0.139759, 0.181437, 0.157075, 0.168537, 0.146896, 0.182347, 0.143727, 0.146708, 0.154778, 0.363297]"
C1=COC2=C(C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.884854700022, 111.239147939012, 73.5471923450079, None, 84.0767933650329, None, 97.4239097950069, None, 97.5512941220063, None, 85.7158468730324, None]","[-0.232252, 0.010368, -0.280821, 0.217821, -0.081987, -0.222507, -0.297571, -0.284618, -0.287686, -0.300485, 0.140799, 0.143123, 0.140558, 0.14204, 0.143944, 0.155663, 0.148592, 0.143808, 0.145282, 0.147765, 0.152471, 0.155694]"
CC(C)C(C)(C)CO,"[84.8567870520254, None, 81.7299097050014, 86.0942347999688, None, 82.0656270199742, 95.431568719972, None, None, None, 93.572887061992, None, None, None, None, None, None, None, None, None, 94.1137998200174, None, 102.803544452015]","[-0.460954, -0.073738, -0.481014, 0.014669, -0.495974, -0.448904, -0.147966, -0.468136, 0.15253, 0.142408, 0.148759, 0.150496, 0.143405, 0.142805, 0.163061, 0.16625, 0.153004, 0.150495, 0.139191, 0.17011, 0.14087, 0.151432, 0.133811, 0.31339]"
CC/C(C)=C/CC(=O)O,"[75.6556225849995, 95.6693946309779, 97.8775988019672, None, 95.8796101459822, 79.2581517539997, None, 111.588670451985, 99.785226162002, None, None, 85.1215958499989, None, 86.5692591130179, None, None, 107.795378547003, 78.0470593839899, None, None]","[-0.43512, -0.277854, 0.090873, -0.513956, -0.146546, -0.396715, 0.350397, -0.31922, -0.412899, 0.142374, 0.14668, 0.143089, 0.142398, 0.136037, 0.174307, 0.149099, 0.156984, 0.17103, 0.180446, 0.18309, 0.335507]"
CCOC/C=C/C(C)(C)C,"[87.3655680340049, 85.4999837770067, 71.2398417520549, 95.1749175390493, None, 96.4895488940117, 72.7565310050067, None, None, 101.306935487048, None, None, 93.6042625120554, None, 80.4278285300428, None, 107.283331203012, 106.426781418034, 100.862659115064, None, None, None, None, None, None, None, None]","[-0.409581, -0.068633, -0.297315, -0.131534, -0.087614, -0.190071, 0.004587, -0.513781, -0.414482, -0.412139, 0.139714, 0.128861, 0.141315, 0.109515, 0.10891, 0.125251, 0.116063, 0.146253, 0.143927, 0.159446, 0.166737, 0.150865, 0.146125, 0.155095, 0.142695, 0.150264, 0.146561, 0.142968]"
COC(OC)[C@H](C)N,"[None, 88.8853948319844, None, None, None, None, None, None, None, None, 94.234909056997, None, None, None, None, 101.121192823018, None, None, 99.924533160007, None]","[-0.247963, -0.296271, 0.068203, -0.312221, -0.239788, 0.011315, -0.425874, -0.526468, 0.116485, 0.152787, 0.141195, 0.132813, 0.130489, 0.128557, 0.14567, 0.125902, 0.149141, 0.153801, 0.128004, 0.230936, 0.233287]"
CN(C)C(=O)C1CC=CC1,"[89.5725171869974, None, 91.7261280750532, None, 79.987944721012, None, None, None, None, None, 91.2096881680373, None, None, None, None, None, 90.3198804060366, None, None, None, None, None, None]","[-0.345658, -0.163565, -0.370676, 0.318939, -0.404286, -0.208858, -0.248877, -0.155424, -0.135025, -0.274292, 0.143136, 0.187602, 0.141919, 0.163515, 0.153271, 0.171992, 0.153981, 0.153228, 0.132342, 0.139004, 0.138434, 0.134478, 0.174821]"
C=CCN1C[C@H](C)OC1=O,"[None, 93.8245181710344, 79.6296370819892, None, None, None, None, None, None, None, 109.781444532018, None, 107.618421009022, 78.4492926530087, None, 91.7211080030302, None, None, 101.79827503402, None, None]","[-0.289052, -0.10787, -0.261923, -0.181363, -0.226275, 0.071214, -0.448818, -0.265143, 0.388845, -0.351305, 0.137644, 0.129685, 0.150057, 0.194083, 0.158003, 0.14608, 0.172051, 0.128063, 0.151172, 0.159598, 0.145255]"
CCC[C@H](C)C[C@H](C)O,"[88.8653145439637, 87.16351013598, None, None, None, None, None, None, 100.136003693008, None, None, 96.6527012340279, None, 96.7907532140003, None, None, 99.0202926910071, None, None, 96.4399756830299, None, None, 100.99694604101, None, None, 103.732885281023]","[-0.431359, -0.251945, -0.302551, -0.057738, -0.488923, -0.325281, 0.021209, -0.450965, -0.464356, 0.14012, 0.137256, 0.134253, 0.140123, 0.135133, 0.140737, 0.143604, 0.157141, 0.141598, 0.147699, 0.161514, 0.154026, 0.152215, 0.132334, 0.152362, 0.137305, 0.135844, 0.308644]"
C=C/C=C/[C@H](C)OCC,"[None, 114.903800498962, None, None, None, None, 87.1547250099665, 87.2243785090047, 110.209405670008, None, 107.304666508994, 107.875072190016, 108.480618375021, None, 101.501463277021, None, None, 93.5415116119999, None, 101.200886465995, None, None]","[-0.320444, -0.078801, -0.03584, -0.228341, -0.03767, -0.401445, -0.295352, -0.072497, -0.407518, 0.13445, 0.124752, 0.126947, 0.127052, 0.155405, 0.136105, 0.145634, 0.136429, 0.144122, 0.130732, 0.107759, 0.129153, 0.140043, 0.139327]"
C#CCCCCC(=O)OC,"[None, 124.731218948012, 78.9117667859825, 89.9603177490171, 85.8413486730009, 94.4463795900338, None, None, 92.9165126479727, None, 88.0627305330282, None, 99.1740323960113, None, 98.4881650590308, None, 92.5149068880236, None, 98.2139436260098, None, None]","[-0.164641, -0.080807, -0.339763, -0.281391, -0.27938, -0.330031, 0.367377, -0.345767, -0.272473, -0.251571, 0.203275, 0.17757, 0.162982, 0.14856, 0.167247, 0.161459, 0.166252, 0.173711, 0.172488, 0.151095, 0.14975, 0.144059]"
CCCN(CC)CCN,"[88.9694810379861, 81.6866115840037, 77.1842345089924, 76.9407610170008, 83.5547058770313, 78.5377714219994, 74.9302221810118, 87.6266117780236, 100.770415292012, None, None, 96.9219025950259, None, 96.083550571038, None, None, None, 99.4118583070173, None, None, 94.9163838310243, None, 88.6971421320316, None, 100.825008575016, None]","[-0.42304, -0.207725, -0.294272, -0.200876, -0.211489, -0.396543, -0.295459, -0.139457, -0.518388, 0.143857, 0.133073, 0.133661, 0.124876, 0.131108, 0.155655, 0.16461, 0.142257, 0.133162, 0.141261, 0.139206, 0.131977, 0.143609, 0.15632, 0.135715, 0.134089, 0.21456, 0.228253]"
C=C[C@H](C)C(=C)CN(C)C,"[None, None, None, None, None, 90.5903367850315, 68.6482295819992, 81.839096271011, None, 109.65970778604, None, 106.416741274024, None, 100.58718266401, None, None, 109.800269802042, None, 82.2425845580268, None, 91.465711840033, None, None, None, None, None]","[-0.293045, -0.138311, -0.129962, -0.475327, 0.057838, -0.30947, -0.308419, -0.196355, -0.353571, -0.351729, 0.130881, 0.139372, 0.146475, 0.158317, 0.155043, 0.160978, 0.15099, 0.136412, 0.123343, 0.189484, 0.151711, 0.1409, 0.130651, 0.146972, 0.144587, 0.161245, 0.130988]"
C=C1C[C@@H]1C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 106.616916645018, None, 97.5155261090253, None, None, 94.473362477037, None, None, None, None, 97.3674339850425, None, None, None, None, None]","[-0.344721, 0.040463, -0.216492, -0.252098, -0.048132, -0.29658, -0.306431, -0.270996, -0.304973, -0.317322, 0.130932, 0.128212, 0.136017, 0.134164, 0.156535, 0.14808, 0.150209, 0.154189, 0.153328, 0.142153, 0.141566, 0.140163, 0.14168, 0.154756, 0.15308, 0.152222]"
CCCc1cccc(=O)[nH]1,"[89.2487225430302, 75.0632540889969, 104.00961674993, None, None, None, None, None, None, None, 100.381359712031, None, None, 96.6445436170128, None, 86.0283463550281, None, 115.009222011017, 109.331520579013, 114.52792260802, 96.6614863599343]","[-0.429716, -0.226824, -0.422323, 0.266406, -0.203925, -0.098856, -0.22143, 0.257282, -0.387138, -0.285055, 0.140504, 0.149359, 0.140571, 0.137352, 0.148837, 0.17637, 0.158479, 0.15034, 0.149033, 0.153505, 0.247227]"
C=C(C#CC)CO,"[None, 135.789810054986, None, 124.086767204963, None, 83.5308605349845, 111.242912993002, None, 87.1540975010038, None, None, None, None, None]","[-0.269455, -0.037747, -0.047858, 0.022349, -0.504222, -0.036226, -0.46383, 0.124029, 0.140833, 0.170089, 0.170346, 0.167042, 0.132655, 0.113921, 0.318075]"
C/C(=N\CC#N)NC#N,"[96.4481332999736, None, 70.6462182379842, None, None, 86.9244292069773, None, None, 94.4501446440243, None, None, 79.2361889390195, None, 97.9472523010054]","[-0.530001, 0.305162, -0.242831, -0.199274, -0.183364, 0.036067, -0.329902, -0.052416, -0.000774, 0.194253, 0.194466, 0.167866, 0.181933, 0.182009, 0.276805]"
CCNCCCOC,"[82.3774989930072, 83.6306344659822, 82.6259925570218, 81.6470785169965, 85.8928044110136, 85.6970216030086, 83.7912767700047, 100.306058632042, None, None, 90.333058095039, None, 93.9839054570243, 90.2897599740414, None, 98.7598764560226, None, 93.7184691500168, None, 95.2953992670304, None, None]","[-0.42621, -0.133836, -0.363682, -0.177649, -0.263899, -0.110763, -0.308761, -0.243609, 0.134093, 0.143288, 0.128715, 0.127118, 0.110282, 0.2015, 0.141438, 0.123169, 0.142895, 0.135693, 0.125588, 0.127471, 0.123799, 0.139107, 0.124254]"
O=C1[C@H]2O[C@H]2[C@H]2CO[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.3960500530338, None, None]","[-0.247394, 0.158579, -0.018139, -0.301184, -0.025814, 0.039911, -0.080249, -0.326021, 0.236027, -0.326617, 0.151213, 0.143884, 0.166641, 0.142962, 0.129169, 0.157031]"
C=C/C=C/C1CCCC1,"[None, 114.426266149991, None, None, None, None, None, None, None, 110.216935778024, None, 107.027935040015, 107.405695458024, 106.477609647049, 74.2449823530297, None, None, None, None, None, None, None, None]","[-0.327465, -0.087846, -0.067967, -0.199497, -0.082846, -0.36109, -0.267222, -0.265927, -0.284629, 0.131369, 0.12267, 0.119832, 0.133275, 0.139262, 0.139509, 0.159876, 0.154353, 0.141742, 0.136165, 0.134047, 0.137551, 0.144671, 0.150167]"
CCC[C@H](C)OC=O,"[89.4005797210035, 89.214837056973, None, None, None, 102.32726512104, None, None, None, None, 97.3071931210162, None, 98.4235316320157, None, None, 101.762507021039, None, None, 97.5469015590174]","[-0.427537, -0.241433, -0.276406, -0.004999, -0.43596, -0.258216, 0.246237, -0.32509, 0.1383, 0.135556, 0.144041, 0.144811, 0.130631, 0.150754, 0.140795, 0.164869, 0.170335, 0.145771, 0.145215, 0.112325]"
CCCCOOCC,"[88.9795211820321, 88.4913191799806, 86.3835164489875, 68.0477034689816, 37.2206963350166, 68.2648215830042, 88.2610233769913, 100.29288094304, None, None, 96.7392974760233, None, 97.7702947630241, None, 94.1640005400334, None, 94.4043364870329, None, 101.478245444008, None, None]","[-0.423604, -0.258197, -0.262129, -0.07787, -0.194091, -0.196135, -0.054315, -0.416601, 0.137454, 0.13878, 0.142258, 0.131581, 0.130225, 0.139761, 0.145518, 0.118973, 0.131265, 0.114448, 0.126684, 0.148035, 0.13548, 0.142481]"
CCCC/N=C1/CCCO1,"[89.150831138992, 88.2785936289826, 77.5519547829914, 83.2610316650237, None, None, None, None, None, None, 99.911982980003, None, None, 97.1490608530231, None, 98.2371614590225, None, 85.9906958150162, None, 90.9793923650124, None, 97.3134682110361, None, 94.9559168980315, None]","[-0.42658, -0.244017, -0.230883, -0.195265, -0.246618, 0.199983, -0.277989, -0.294162, -0.080289, -0.283747, 0.135852, 0.130435, 0.136505, 0.145325, 0.116454, 0.130544, 0.125731, 0.145799, 0.13882, 0.160951, 0.156328, 0.1469, 0.148736, 0.129249, 0.131938]"
N#CCN1CCNCC1,"[None, None, 74.2261570829702, None, None, None, None, None, None, 81.7361847950212, None, 93.618695219019, None, 98.1179347490025, None, 97.4759930420181, None, None, None, None]","[0.037636, -0.210381, -0.229801, -0.144702, -0.247501, -0.215905, -0.335595, -0.21598, -0.247362, 0.194471, 0.19447, 0.16826, 0.139941, 0.145824, 0.150925, 0.210785, 0.150924, 0.14581, 0.139925, 0.168255]"
O=CNC1CC1,"[None, 93.971355276949, None, None, None, None, 92.9623208049997, 102.252591550015, None, None, None, None, None]","[-0.355257, 0.204928, -0.366454, -0.006219, -0.297334, -0.224312, 0.083762, 0.24338, 0.142778, 0.142421, 0.140864, 0.141497, 0.149947]"
CO[C@@H]1C[C@H](N)CC[C@@H]1C,"[84.2556334300451, None, None, None, None, None, None, None, None, None, 94.5336033410276, None, None, None, 98.1449176360414, None, None, 99.7802060900504, None, 97.2733076350304, None, 97.2620124730233, None, None, 98.4429844110379, None, None]","[-0.274156, -0.308924, 0.023391, -0.356679, -0.031219, -0.530243, -0.32034, -0.310633, -0.112784, -0.459029, 0.135483, 0.146062, 0.130623, 0.142541, 0.164492, 0.148598, 0.140986, 0.223723, 0.222915, 0.159243, 0.15274, 0.159515, 0.153247, 0.154182, 0.15506, 0.147387, 0.14382]"
CC(=O)/C=C/C=N/O,"[None, None, 96.4650760429665, None, 113.757969064966, None, 66.128780947011, 94.7080508430152, None, None, 111.277425988022, 108.84833864902, 96.7964007950218, 81.671551368006]","[-0.519774, 0.280876, -0.293048, -0.185366, -0.069731, -0.074879, -0.064574, -0.353153, 0.166929, 0.163558, 0.167055, 0.153374, 0.160294, 0.129929, 0.33851]"
CCCCCCCNC=O,"[89.2989232630461, 87.5375055000345, 88.0376301730203, 87.3730981419859, 88.7749532480135, 82.4735078700145, None, 100.009874384041, None, 100.160476544053, None, None, 96.8403264250535, None, 97.3222533370139, None, 96.9953211480189, None, 96.9212750860632, None, 97.8455958430837, None, 92.8951773420622, None, None, 93.8358133330415]","[-0.426136, -0.235626, -0.273495, -0.283208, -0.305063, -0.233996, -0.22493, -0.337007, 0.205627, -0.377053, 0.134799, 0.141746, 0.135265, 0.129282, 0.13091, 0.133917, 0.133464, 0.145306, 0.13952, 0.134889, 0.13484, 0.140538, 0.175888, 0.166322, 0.177295, 0.248425, 0.088479]"
NC(=O)[C@@H]1CCCN1C=O,"[107.360514810031, None, None, None, None, None, None, 96.0860606070317, None, None, 115.789843207008, None, None, 98.9324414310149, None, 97.9880403860094, None, 91.1005016020276, None, 94.3679409650178]","[-0.501186, 0.338654, -0.372842, -0.150351, -0.279582, -0.314736, -0.19486, -0.10927, 0.20084, -0.436712, 0.251206, 0.299563, 0.194498, 0.179165, 0.153899, 0.177567, 0.147078, 0.154601, 0.152515, 0.109954]"
O[C@@H]1OC[C@@H]2CCCC[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 102.647294711017, None, 92.2450780179914, None, None, 96.3100813200012, None, 96.960808152999, None, 97.6485580170105, None, 97.0957225880151, None, None]","[-0.447887, 0.138976, -0.315395, -0.082144, -0.140327, -0.306143, -0.311408, -0.245963, -0.355345, -0.106899, 0.317991, 0.098984, 0.121246, 0.122423, 0.14216, 0.153725, 0.15095, 0.149413, 0.145378, 0.143779, 0.141917, 0.175905, 0.159304, 0.149362]"
COCCCC(OC)OC,"[85.801815605958, 86.0101485940027, 86.1325128489791, 90.1680232279207, 87.7270132180198, 89.2060519309952, None, None, None, 94.7588790719939, None, None, 93.7962802659987, None, 98.3576431870037, None, 99.3823653840204, None, 94.7889995040249, None, None, None, None, None, None]","[-0.242262, -0.308066, -0.164531, -0.248941, -0.301354, 0.147377, -0.311927, -0.247554, -0.324711, -0.30094, 0.122608, 0.127068, 0.141291, 0.156102, 0.133672, 0.149757, 0.141278, 0.168618, 0.148968, 0.157358, 0.140655, 0.148679, 0.120514, 0.146728, 0.160349, 0.139264]"
N#C[C@]1(C2CC2)CCN=N1,"[None, None, None, None, None, None, None, None, None, None, None, 105.353741028032, None, None, None, None, 98.461809681026, None, 85.5332417540297, None]","[0.059666, -0.254821, 0.116573, -0.118664, -0.244214, -0.268054, -0.309323, -0.184869, -0.105099, -0.117412, 0.153095, 0.163929, 0.1448, 0.142317, 0.153787, 0.175831, 0.168011, 0.172846, 0.151601]"
CCn1cnc(=O)cc1N,"[84.282616316977, 74.534264001977, None, None, None, None, None, None, 107.158456912006, None, 99.4451162840046, None, None, 92.3128489899987, None, 102.113284552045, 114.980356597019, 87.9372287330241, None]","[-0.344867, -0.35471, -0.090132, 0.005201, -0.203392, 0.238977, -0.34385, -0.364058, 0.394182, -0.544749, 0.129173, 0.154845, 0.155834, 0.195752, 0.166412, 0.154342, 0.148342, 0.249316, 0.253384]"
CNC1CCC(C=O)CC1,"[82.066882037971, 83.2403238680046, None, None, None, 82.477272924005, None, None, None, None, 91.0258280310378, None, None, 93.3984395600044, 89.389284559032, None, None, None, None, 84.0843234730139, 87.8889105400034, None, None, None, None]","[-0.345386, -0.341657, -0.095316, -0.312046, -0.320589, -0.067015, 0.067984, -0.270711, -0.353072, -0.291208, 0.140337, 0.133992, 0.143846, 0.207924, 0.143947, 0.150885, 0.178765, 0.157514, 0.166637, 0.159008, 0.104702, 0.163861, 0.16232, 0.157542, 0.157736]"
NNC1=NC(=O)NOC1,"[75.5928716850152, None, None, None, None, None, None, None, None, 84.8913000470096, None, 77.1892545810154, 90.9781373470155, 85.5558320780083, None]","[-0.416948, -0.260496, 0.289863, -0.315485, 0.292827, -0.324968, -0.205258, -0.245905, -0.145846, 0.257645, 0.255822, 0.263753, 0.247048, 0.147022, 0.160927]"
CC[C@H]1CC[C@H]1CC,"[88.1135587619713, None, None, None, None, None, 88.1091661989824, None, 99.7733034910321, None, None, 96.0609602470237, None, None, 98.8257649010345, None, 98.8119597030337, None, None, None, None, 99.7814611080115, None, None]","[-0.418258, -0.346855, -0.040778, -0.26891, -0.325694, -0.120901, -0.293714, -0.420997, 0.135115, 0.14105, 0.135852, 0.152169, 0.144914, 0.128447, 0.140047, 0.13184, 0.137615, 0.148822, 0.143719, 0.136387, 0.140458, 0.136907, 0.140975, 0.141789]"
C1CC1[C@@H]1CC[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.263757895038, None, 99.1608547070089, None, 99.1934851750336, None, None, 104.276935584005, None, None, None, None]","[-0.25555, -0.260111, -0.125819, -0.213064, -0.271635, -0.250784, -0.04676, -0.251337, -0.256225, -0.253076, 0.130574, 0.130641, 0.133993, 0.132968, 0.140394, 0.146071, 0.142537, 0.126674, 0.130051, 0.140014, 0.131626, 0.159196, 0.132461, 0.132688, 0.140521, 0.133954]"
C[C@@H]1CNn2cnnc2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.863174383036, None, 79.6691701490321, 117.725080963045, 85.5413993710448, None]","[-0.448578, -0.122212, -0.22683, -0.262557, -0.048204, -0.022345, -0.198299, -0.166753, 0.162652, -0.329785, 0.156032, 0.146283, 0.151024, 0.154733, 0.164908, 0.151355, 0.236087, 0.164711, 0.167405, 0.170372]"
C[C@@H]1NCCCN1C,"[None, None, None, None, None, None, 80.7748410069871, None, 100.828146120044, None, None, None, 97.9045816890418, 92.5174169240172, None, 99.1853275580185, None, 90.7986697730406, None, 91.8723376720407, None, None]","[-0.474711, -0.073324, -0.324674, -0.206703, -0.265961, -0.21862, -0.131789, -0.386633, 0.156828, 0.152471, 0.147812, 0.149573, 0.207448, 0.139832, 0.14544, 0.130044, 0.136205, 0.142572, 0.137297, 0.139712, 0.154746, 0.142435]"
Nn1ccoc1=O,"[57.3022393530023, None, None, None, None, None, None, 83.5565884040265, None, 121.342042839008, 119.489636271012]","[-0.449854, -0.048599, -0.071266, -0.042888, -0.22492, 0.331148, -0.348222, 0.259221, 0.259206, 0.170314, 0.165861]"
CC[C@@H]1CC[C@@]1(C)CO,"[88.4869266169917, None, None, None, None, None, None, 94.9132462859965, None, 100.060075104021, None, None, 96.3044337390154, None, None, 98.7893693790194, None, 99.4193884149983, None, 98.7655240370083, None, None, 94.2217313680303, None, 103.262881040032]","[-0.41867, -0.242454, -0.258963, -0.312996, -0.25487, 0.05774, -0.497348, -0.074658, -0.459711, 0.144156, 0.144378, 0.136115, 0.126139, 0.140056, 0.160254, 0.152846, 0.140851, 0.135514, 0.135884, 0.151696, 0.171692, 0.151527, 0.134626, 0.124053, 0.312141]"
C[C@@H]1CNCC1(C)C,"[None, None, None, None, None, 84.9590710190169, None, None, 99.2825914529869, None, None, None, 88.8370766389994, None, 90.5401360650156, 89.5034911969933, None, None, None, None, None, None, None]","[-0.471519, -0.13721, -0.175822, -0.382606, -0.166765, 0.042416, -0.503821, -0.440503, 0.148572, 0.153918, 0.150852, 0.135156, 0.133258, 0.126693, 0.207879, 0.130022, 0.128985, 0.148673, 0.155633, 0.175189, 0.146686, 0.151696, 0.142618]"
C=C=C[C@H](OC=C)C(C)C,"[None, None, None, None, 101.429299741953, None, None, 88.2610233769556, None, 89.3095909159835, None, None, None, 107.408833003016, 113.830760108996, None, 94.4576747520053, None, None, None, None, None, None]","[-0.368063, 0.086878, -0.244933, -0.018344, -0.287911, 0.061173, -0.361132, -0.07396, -0.434521, -0.471745, 0.151932, 0.150247, 0.182004, 0.194725, 0.135578, 0.140162, 0.131235, 0.133505, 0.13768, 0.143578, 0.156943, 0.144319, 0.146721, 0.16393]"
C#C/C(C)=C/CNCC,"[None, 132.918956379993, 90.5451561370029, None, 92.5851878959888, 62.9040121960201, 83.9927071589955, 82.4735078699788, 126.412943068011, 87.8920480849955, None, None, 107.248190699029, 69.8856773300139, None, 93.3670641100123, 90.3958089950233, None, 100.387007293016, None, None]","[-0.083788, -0.110884, -0.062949, -0.424848, -0.149316, -0.182288, -0.360619, -0.136927, -0.427476, 0.206167, 0.162631, 0.12586, 0.158103, 0.161378, 0.152237, 0.110944, 0.210026, 0.109723, 0.12858, 0.136031, 0.131103, 0.146312]"
O=C1C=C(C2CC2)CC1,"[None, None, None, 113.777421843988, None, None, None, None, None, None, 114.924508296017, None, None, None, None, None, 84.6622592620172, None, 92.2162126040286, None]","[-0.306313, 0.175576, -0.26657, 0.149047, -0.193458, -0.236371, -0.236407, -0.336319, -0.26769, 0.169374, 0.136802, 0.152875, 0.142728, 0.14273, 0.152874, 0.158202, 0.158209, 0.152353, 0.152358]"
CN1C=C[C@H](O)N(C)C1=O,"[84.9785237980034, None, None, None, None, None, 96.3420842789917, None, None, None, 93.7831025770319, None, None, 110.421503712043, 115.224457598044, None, 105.102737428024, 94.0046132540434, None, None]","[-0.304068, -0.153047, -0.02366, -0.292223, 0.052951, -0.438054, -0.168503, -0.31108, 0.383215, -0.422106, 0.128898, 0.162084, 0.165226, 0.157922, 0.153125, 0.131368, 0.313677, 0.15947, 0.169548, 0.135257]"
C[C@]1(C(N)=O)CCCN1O,"[None, None, 104.812200761009, None, None, None, None, None, 59.7419943450134, None, 101.336428410009, None, None, 115.832513819007, None, 97.3153507379956, None, 96.4493883180061, None, 93.3557689480051, None, 66.537289306014]","[-0.494373, 0.143061, 0.29036, -0.496979, -0.355322, -0.325145, -0.248569, -0.203299, -0.147833, -0.438924, 0.17311, 0.150868, 0.165371, 0.277734, 0.251887, 0.148944, 0.179074, 0.139148, 0.145307, 0.149009, 0.15885, 0.337721]"
CC(=O)[C@@H]1NC=C(C)[C@@H]1C,"[83.8151221119802, None, None, None, None, None, 107.86503204597, None, None, None, 93.6456781059865, None, None, None, 79.320902653984, 111.283701078006, 83.2541290660054, None, None, None, 99.4777467519936, None, None]","[-0.410769, 0.210098, -0.291985, -0.109347, -0.388153, -0.024175, -0.046869, -0.455877, -0.026657, -0.54074, 0.155066, 0.144796, 0.165393, 0.158703, 0.229585, 0.141491, 0.152936, 0.148243, 0.137609, 0.152779, 0.169167, 0.150487, 0.178217]"
COC1CC(=O)NC(=O)C1,"[87.0317332459917, 85.7214944540181, None, None, None, None, None, None, None, None, 95.8068191020233, None, None, 94.0692466810586, None, None, 121.429894099036, None, None]","[-0.275449, -0.299652, 0.015761, -0.371468, 0.303937, -0.312489, -0.295956, 0.291851, -0.311897, -0.312468, 0.133458, 0.153567, 0.148407, 0.152492, 0.193672, 0.180774, 0.255268, 0.177397, 0.172794]"
C=CC(=O)NC(=O)CC,"[None, 97.6159275489858, None, None, None, None, 89.1878541699698, 85.8564088889985, 109.209783833035, None, None, 114.721822889029, 91.1099142370038, None, 100.549532124034, None, None]","[-0.265382, -0.198873, 0.422056, -0.363609, -0.346056, 0.324399, -0.33093, -0.310264, -0.40624, 0.165906, 0.148556, 0.134461, 0.245912, 0.170924, 0.170892, 0.147821, 0.142618, 0.147808]"
Cc1nccnc1CCO,"[100.76476771099, None, None, None, None, None, None, 79.0316210050366, 98.1480551809978, None, 91.0001001620314, None, None, 107.231875465035, 107.48789913703, 90.4855427820108, None, 93.6808186100048, None, None]","[-0.509879, 0.142287, -0.20237, -0.059447, -0.088648, -0.312786, 0.219275, -0.345746, -0.060546, -0.486255, 0.163883, 0.158267, 0.168668, 0.148283, 0.146541, 0.148591, 0.172771, 0.128691, 0.133527, 0.334892]"
CC(=O)C1=CNC(=O)CC1,"[None, None, 102.224353644908, None, None, None, None, None, None, None, 96.2385452940034, None, None, 109.238649246997, 99.1100264779946, 90.1881035160127, None, 82.9008414990056, None]","[-0.539749, 0.275979, -0.317168, -0.055405, -0.002684, -0.311207, 0.297286, -0.323527, -0.312713, -0.318813, 0.163506, 0.165653, 0.166364, 0.174239, 0.248901, 0.172676, 0.168703, 0.166605, 0.181354]"
NC(=O)/C(C=O)=C/CC=O,"[None, None, None, 94.7883719950264, None, None, 92.5632250810086, 62.6046904030267, None, 112.817960583021, None, 84.6258637400734, None, 75.0117983510198, None, 88.8609219810105]","[-0.508396, 0.313627, -0.359637, -0.00255, 0.109227, -0.300455, -0.118966, -0.317574, 0.119419, -0.264034, 0.273949, 0.262639, 0.152953, 0.17034, 0.195533, 0.164251, 0.109674]"
C1N=N[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, 88.8546468910263, None, None, None]","[-0.184702, -0.091944, -0.097535, 0.062167, -0.300099, 0.015681, 0.148347, 0.160555, 0.13833, 0.149199]"
C#CC[C@H](O)CCN(C)C,"[None, 126.572330354001, None, None, None, 84.7519930490403, 82.7157263439736, 82.6285025929798, None, None, 89.7042940770214, None, None, 109.149542969008, 98.456789609003, None, 91.9940744180544, None, 93.5741420800245, None, None, None, None, None]","[-0.185566, -0.09377, -0.297727, 0.058507, -0.479874, -0.346574, -0.234034, -0.295705, -0.342554, -0.338871, 0.203711, 0.168069, 0.170851, 0.126403, 0.342753, 0.172621, 0.167566, 0.164126, 0.156358, 0.164144, 0.138657, 0.151459, 0.13672, 0.145712, 0.147019]"
C=CC[C@](C)(O)CCCC,"[None, 100.89591709198, None, None, None, None, 87.7728213749755, 87.2105733109682, 89.3886570499979, 109.76450178899, None, 105.087049702992, 85.6756862969911, None, 100.125963548998, None, None, 104.878089206021, 96.9683382610157, None, 97.8543809689902, None, 97.1321181099946, None, None, None, None]","[-0.325733, -0.125224, -0.383945, 0.230198, -0.425914, -0.459241, -0.358218, -0.330864, -0.23544, -0.425557, 0.136187, 0.144797, 0.14421, 0.173573, 0.17585, 0.139413, 0.151461, 0.152392, 0.31802, 0.169539, 0.159879, 0.141074, 0.152782, 0.135135, 0.131707, 0.135877, 0.135253, 0.142789]"
C=Cc1ccc(N)nc1,"[None, 117.270136938052, None, None, None, 108.012496661026, None, None, None, 109.064829254044, None, 102.216823537034, 109.805917383028, 111.960155780046, 94.9690945870339, None, 105.867670899019]","[-0.327138, -0.130626, 0.148094, -0.171729, -0.241509, 0.355996, -0.529213, -0.280713, -0.112496, 0.132374, 0.114585, 0.122289, 0.14309, 0.145489, 0.243581, 0.253053, 0.134873]"
C#CCN(CC#N)C(C)=O,"[None, 115.875811939969, None, None, None, None, 95.0556908289936, 88.4524136219718, None, 131.893606674014, 81.7801104250173, None, 84.00902239299, None, 98.0884418260056, None, None]","[-0.130359, -0.009128, -0.428111, -0.139143, -0.212196, -0.178834, 0.040038, 0.355579, -0.522884, -0.372722, 0.216476, 0.205579, 0.223607, 0.20564, 0.222127, 0.176107, 0.17321, 0.175015]"
CCC(C=N)CC,"[None, 76.0923688490026, 91.3063245539717, None, None, None, None, None, None, None, None, 83.8628127960024, 98.6544549440034, 88.0771632399918, None, None, None, None, None]","[-0.417803, -0.257773, -0.097042, -0.168353, -0.281369, -0.257857, -0.417823, 0.142954, 0.145629, 0.140701, 0.137159, 0.139892, 0.149757, 0.122012, 0.213495, 0.137166, 0.139934, 0.14302, 0.145582, 0.140715]"
CN1C[C@@H]1C1=NCCO1,"[78.7197490320393, None, None, None, None, None, None, None, None, None, 95.2062929890414, None, None, 104.908209638016, None, None, 85.5301042090376, None, 93.9274296470243, None]","[-0.330544, -0.242717, -0.163461, -0.044642, 0.21285, -0.260614, -0.165718, -0.087625, -0.295096, 0.123595, 0.150724, 0.14943, 0.146547, 0.13508, 0.159372, 0.133379, 0.131851, 0.126218, 0.121372]"
C1=c2ccccc2=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.702627744011, 110.521277643005, None, None, None, 57.9140606280271, None, None, None]","[-0.161275, 0.098547, -0.215296, -0.13937, -0.139579, -0.215023, 0.098516, -0.161403, -0.282776, -0.282752, 0.133089, 0.134376, 0.140439, 0.140431, 0.134375, 0.133087, 0.14631, 0.145993, 0.146013, 0.146299]"
CC(C)CN(CC#N)N=O,"[86.9457645129591, None, 79.8134972189887, None, 58.4374031340255, None, None, 44.5305486759666, None, None, None, None, 93.2729377600002, None, None, None, 89.5273365390045, None, 80.4384961830159, None]","[-0.490833, -0.052135, -0.440976, -0.314972, 0.026774, -0.230693, -0.183606, 0.047024, 0.089748, -0.349803, 0.175047, 0.156691, 0.153947, 0.146882, 0.146914, 0.151706, 0.151387, 0.213542, 0.181688, 0.21928, 0.202388]"
CC(=O)[C@@H]1CCCCO1,"[85.2420775780158, None, None, None, None, None, None, None, None, 92.9579282420108, None, None, None, 99.0435105240198, None, 97.9598024810094, None, 99.0736309560151, None, 93.7818475590351, None]","[-0.42952, 0.184582, -0.286185, 0.013159, -0.286381, -0.305286, -0.259852, -0.155372, -0.314826, 0.154866, 0.156938, 0.159856, 0.16168, 0.151434, 0.168866, 0.144461, 0.172081, 0.140772, 0.142914, 0.146705, 0.139107]"
N[C@H]1CCCCCC[C@H]1N,"[None, None, None, None, None, None, None, None, None, None, 99.3666776589887, None, None, 95.1052640400111, None, 92.7426926550192, None, 92.5368697030038, None, 92.5130243609926, None, 92.7219848580001, None, 93.8540110939956, None, None, 99.3792278389926, None]","[-0.54348, -0.077325, -0.288539, -0.287593, -0.312041, -0.28955, -0.259081, -0.405991, 0.082591, -0.59061, 0.223845, 0.243738, 0.140728, 0.13403, 0.157756, 0.151954, 0.144794, 0.160206, 0.139286, 0.142634, 0.151306, 0.143789, 0.13872, 0.146337, 0.160099, 0.136254, 0.225683, 0.230459]"
CO[C@H]1OO[C@H]1OC,"[None, None, None, None, None, None, None, None, 97.1678861230469, None, None, None, None, 97.1609835240287, None, None]","[-0.267496, -0.263021, 0.172218, -0.180053, -0.180221, 0.179307, -0.263475, -0.265458, 0.147984, 0.124158, 0.158744, 0.104193, 0.10112, 0.125059, 0.14833, 0.158611]"
CCOCC#N,"[90.5853167130085, 89.0347419739997, 76.1344119520034, None, None, 101.660223054012, None, None, 96.1726568490271, None, 84.9898189600106, None]","[-0.41311, -0.08108, -0.283887, -0.089065, -0.195903, 0.02773, 0.136386, 0.148989, 0.143389, 0.144146, 0.116494, 0.177453, 0.168456]"
Cc1coc(=O)c(C)c1,"[107.09633352102, None, None, None, None, None, 108.402179750005, None, None, 89.4903135079909, None, None, 111.184554656007, 86.3810064129938, None, None, 109.961539614992]","[-0.472389, 0.030516, 0.00476, -0.192173, 0.309619, -0.314412, -0.053812, -0.436136, -0.109083, 0.15878, 0.158757, 0.142608, 0.150354, 0.163721, 0.133272, 0.16375, 0.16187]"
C=C=CC1=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 86.052819206002, 108.506346243992, 80.4912069389898, None, 97.4301848849911, None, 97.2726801259964, None, 86.379751394997, None]","[-0.347483, -0.021524, -0.175534, 0.134135, -0.167517, -0.265052, -0.290245, -0.277847, -0.348347, 0.148194, 0.147164, 0.144988, 0.132297, 0.141863, 0.148266, 0.141415, 0.145811, 0.143615, 0.145526, 0.156681, 0.163596]"
Cc1nccn2cccc12,"[100.582162592023, None, None, None, None, None, None, None, None, None, None, 90.1504529760364, None, None, 109.562443891036, 114.767631046021, 118.99829672404, 117.301512388044, 118.146139502016]","[-0.520727, 0.163559, -0.230139, -0.086203, -0.08067, -0.002538, -0.130637, -0.203594, -0.218524, 0.061692, 0.16012, 0.160666, 0.160614, 0.145085, 0.153415, 0.167658, 0.143722, 0.156501]"
C/C=C/c1cccc(=O)o1,"[105.012376132003, None, 119.428767897988, None, None, None, None, None, None, None, 81.1193434480091, None, None, 108.364529209993, 110.734630703001, 115.519386828013, 109.839175360015, 114.921998260023]","[-0.431903, -0.067082, -0.234797, 0.30223, -0.216581, -0.084795, -0.241601, 0.278009, -0.309397, -0.222173, 0.137216, 0.154721, 0.154744, 0.170034, 0.136751, 0.157516, 0.155655, 0.161454]"
COC(=O)C(C)(C)OO,"[None, 100.813713413009, None, 90.7390564180128, 82.7301590509729, None, 63.8251954080128, 48.1305678090089, 98.7197158800169, None, None, None, None, None, None, None, None, 87.8606726350033]","[-0.256687, -0.281293, 0.366035, -0.372011, 0.158239, -0.429748, -0.451566, -0.179005, -0.329283, 0.155648, 0.148669, 0.155131, 0.167935, 0.153053, 0.156464, 0.158991, 0.164237, 0.164295, 0.350898]"
CC(C)(C)C[C@H](O)C(=O)O,"[86.2416994150245, None, None, 87.6084140169982, None, None, None, None, 113.800012168002, 102.043631053007, None, None, None, None, None, None, None, None, 100.08894051802, None, None, 105.652435312027, None]","[-0.437641, -0.044144, -0.418104, -0.423338, -0.267746, -0.044021, -0.473476, 0.346663, -0.346104, -0.401961, 0.150259, 0.142012, 0.151652, 0.141239, 0.160826, 0.149137, 0.149393, 0.150377, 0.145126, 0.1518, 0.176981, 0.161758, 0.336847, 0.342467]"
C#C/C=C/C(=O)O,"[None, 138.15363645801, None, 107.785338403028, None, None, 133.153017237044, 101.871693587049, 114.502822248047, 113.58728661704]","[-0.068994, -0.094861, -0.166463, -0.192691, 0.355961, -0.330377, -0.407573, 0.216358, 0.183293, 0.167183, 0.338165]"
OC/C=N/CCO,"[86.7531192499817, 90.0268337029918, None, 81.5906027069964, 77.2476129179751, 97.5462740499833, 106.485139754994, 77.2388277919973, None, 100.508116529996, 86.8685809060113, None, 95.081418698, None, 104.138256094998]","[-0.480926, -0.042213, -0.024111, -0.299148, -0.173639, -0.05821, -0.47033, 0.334296, 0.124742, 0.126379, 0.122605, 0.126073, 0.138439, 0.12741, 0.13018, 0.318452]"
C=CCC(=O)CCCC,"[None, 93.4128722670036, 69.8335940829671, None, 83.5296055169876, 82.7935374599912, 87.624729250957, 89.2493500519572, 109.644647570007, None, 106.356500409998, 80.3073468019903, None, 89.5750272229911, None, 97.6918561380081, None, 97.0210490169896, None, 99.7055325189892, None, None]","[-0.301265, -0.11401, -0.332157, 0.295163, -0.295059, -0.371818, -0.280464, -0.227264, -0.427619, 0.129562, 0.136346, 0.156841, 0.162823, 0.159441, 0.170501, 0.165686, 0.147596, 0.152929, 0.126989, 0.128624, 0.137938, 0.141, 0.138217]"
C=C(CC(=O)O)C(C)C,"[None, 92.125223798973, 81.4205477680334, None, 110.748435901002, 95.9348309380212, 74.9339872350023, None, 109.928909147003, None, 82.8092251849159, None, 112.120170574999, 82.992457813024, None, None, None, None, None, None]","[-0.314588, 0.12465, -0.404525, 0.358277, -0.311943, -0.409904, -0.141818, -0.407089, -0.478608, 0.136282, 0.120123, 0.175207, 0.178142, 0.334496, 0.154755, 0.146325, 0.14622, 0.132332, 0.147509, 0.172385, 0.141772]"
c1cc2c(c3c1CC3)C2,"[None, None, None, None, None, None, None, None, None, None, None, 111.055915311011, 109.359130975014, 92.7822257219907, None, 92.9836561110172, None, 88.697142131996, None]","[-0.213361, -0.237807, 0.045614, 0.055837, -0.15718, 0.054795, -0.219824, -0.235105, -0.173194, 0.142086, 0.144293, 0.133871, 0.133871, 0.136804, 0.136793, 0.126254, 0.126253]"
C/C=C/C=C/[C@@H](O)[C@H](C)O,"[102.647922220015, None, 115.903422336007, None, None, None, None, None, None, 81.6702963500092, None, None, 106.886118006016, 108.406572312994, 107.354239720011, 108.965682832009, None, 105.141015476999, None, 101.352743644004, None, None, 104.899424512002]","[-0.436421, -0.083004, -0.138868, -0.02692, -0.3004, -0.051142, -0.483553, 0.110511, -0.441003, -0.47657, 0.147459, 0.148322, 0.137408, 0.127901, 0.125833, 0.125528, 0.165503, 0.139035, 0.322225, 0.12202, 0.15449, 0.133294, 0.151677, 0.326676]"
CCNc1ncccn1,"[81.8378412529785, 90.3211354239978, 109.332148087975, None, None, None, None, None, None, None, None, None, None, None, 102.392526057018, 104.684816434009, None, None]","[-0.463738, -0.087444, -0.355472, 0.405955, -0.298604, -0.037715, -0.206683, -0.042649, -0.306237, 0.147788, 0.147752, 0.14555, 0.139407, 0.139334, 0.246031, 0.144963, 0.138796, 0.142968]"
C/C=C(\CC)CCC,"[100.253975384996, None, 94.8216299719781, 75.0820793589851, 95.4767493680006, 73.7423476439789, 88.8308015490152, 84.9841713789535, None, None, 106.40795614801, 84.0165525010066, None, 100.082665428, None, None, None, None, 96.6276008740199, None, 100.090195536017, None, None]","[-0.46121, -0.106932, 0.080561, -0.360249, -0.387427, -0.365432, -0.212894, -0.426655, 0.135937, 0.147104, 0.152199, 0.126474, 0.155739, 0.133485, 0.137986, 0.137761, 0.141756, 0.147269, 0.146657, 0.136222, 0.129783, 0.135948, 0.135422, 0.140496]"
O=C1C=C(O)CC(=O)O1,"[None, None, None, 116.315695749, None, None, None, None, None, 116.254827376011, None, 83.4756397430169, None]","[-0.268247, 0.306894, -0.310551, 0.232012, -0.393156, -0.313939, 0.297758, -0.258705, -0.17839, 0.16219, 0.338071, 0.193036, 0.193026]"
C=C(C#N)[C@](C)(O)CC,"[None, None, None, None, None, None, None, 90.87522587099, 111.49015153902, None, 101.191473831019, None, None, 104.350354136998, 97.39441687201, None, 98.7598764559869, None, None]","[-0.235088, 0.044276, -0.259568, 0.047028, 0.145372, -0.434093, -0.472591, -0.304208, -0.408674, 0.166682, 0.151643, 0.168237, 0.143355, 0.166812, 0.325233, 0.165998, 0.139799, 0.14892, 0.154915, 0.145951]"
CN1CCN(C)OC1,"[85.6512134460172, None, None, None, 75.6267571709297, None, None, None, 91.8823778160154, None, None, 91.8735926900019, None, 93.4216573930171, None, 94.8730857100266, None, None, 92.7815982130279, None]","[-0.363569, -0.173297, -0.192999, -0.207595, -0.062283, -0.334799, -0.259732, -0.086277, 0.144077, 0.143444, 0.136225, 0.138417, 0.138354, 0.140218, 0.138794, 0.138274, 0.150503, 0.138654, 0.141819, 0.13177]"
COCCOC(C)(C)C,"[None, 85.7767152459857, 81.5272242979781, 84.8925550649708, 84.0410253519805, 84.8404718179596, None, None, 95.3801129819949, None, None, 94.9521518440053, None, 93.7259992579978, None, 100.226992498028, None, None, None, None, None, None, None, None]","[-0.246257, -0.311759, -0.085655, -0.082063, -0.301076, 0.103603, -0.468217, -0.399077, -0.431218, 0.125864, 0.126293, 0.138581, 0.119873, 0.121717, 0.116408, 0.129742, 0.155926, 0.151398, 0.163151, 0.149708, 0.131528, 0.146457, 0.14173, 0.147546, 0.155797]"
CCC(=O)[C@@H]1CCCO1,"[83.7002879650204, 84.1696646969768, None, None, None, None, None, None, None, 100.184949395027, None, None, 88.570385313995, None, None, 96.892409672029, None, 97.140903236008, None, 92.6347611070063, None]","[-0.402845, -0.29769, 0.193242, -0.304095, 0.055394, -0.29748, -0.317703, -0.074058, -0.335908, 0.138889, 0.147963, 0.145757, 0.148455, 0.171378, 0.149019, 0.150639, 0.172476, 0.145974, 0.153326, 0.132267, 0.125001]"
C=C/C=C/COC,"[None, 115.12907623, None, None, 65.1931650279833, 84.3064616589881, 110.228858448994, None, 106.268021641007, 108.100347921018, 108.418494983999, 74.3378536850092, None, 95.3976832340219, None, None]","[-0.324382, -0.079746, -0.094965, -0.128446, -0.108582, -0.299511, -0.24388, 0.133838, 0.124497, 0.12655, 0.123017, 0.137843, 0.125982, 0.117877, 0.123811, 0.141405, 0.12469]"
CCc1ccoc1,"[79.3792609909437, 107.95162828793, None, None, None, None, None, 100.211304772996, None, None, 87.9541714759813, None, 117.912078644929, 117.495412668982, 117.962906873979]","[-0.401314, -0.3055, 0.058811, -0.252806, 0.015324, -0.229174, -0.039466, 0.136298, 0.137768, 0.141815, 0.133208, 0.145259, 0.150569, 0.156163, 0.153045]"
N#Cc1cccc(N)c1O,"[None, None, None, None, None, None, 105.926656745013, None, 113.941201693003, None, 113.068336673995, 112.457770417003, 111.581140344004, 85.4046024089978, None, 76.8673424640078]","[0.033858, -0.247904, 0.114017, -0.167276, -0.180472, -0.153414, 0.209527, -0.670796, 0.139797, -0.418877, 0.164988, 0.149402, 0.152611, 0.273314, 0.251906, 0.349318]"
C=CC(C)(C)C/C=C/C,"[None, 96.516531781015, 73.1844921429963, None, 57.8111491520015, 100.734019769996, None, 101.251087185975, 109.263122098007, None, 105.688830834007, None, None, None, None, None, None, 85.3964447920184, None, 106.380973261007, 106.300652109032, 86.4945855420281, None, None]","[-0.300128, -0.175926, 0.076961, -0.412597, -0.531602, -0.368425, -0.155785, -0.071115, -0.42854, 0.136623, 0.129979, 0.150027, 0.147532, 0.145181, 0.153943, 0.164883, 0.15144, 0.17231, 0.158355, 0.162148, 0.150757, 0.123824, 0.141895, 0.144038, 0.134221]"
CC(CN(C)C)CN(C)C,"[86.8961913020129, 78.225899449002, None, None, None, None, None, None, None, 100.137886220003, None, None, 93.5471591930213, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.414292, -0.169629, -0.272521, -0.172577, -0.359129, -0.344785, -0.273439, -0.182462, -0.355263, -0.350176, 0.140012, 0.140817, 0.153956, 0.157865, 0.149257, 0.176038, 0.134148, 0.151287, 0.144343, 0.128859, 0.138056, 0.138304, 0.151536, 0.151879, 0.143595, 0.148451, 0.138253, 0.128345, 0.139595, 0.139677]"
NC/C=C/CNCCCN,"[72.9717665919983, 92.9102375579885, None, 92.4126229209964, 68.4511917559973, 83.3288026369596, 80.6920098189822, 80.996979192997, 86.3113529139913, 99.8423294810005, None, 76.9250732920047, None, 108.072737525016, 107.898290022993, 77.1578791309876, None, 92.6824517909929, 90.1033898010125, None, 97.7106814079963, None, 90.2979175910208, None, 98.8301574639878, None]","[-0.548597, -0.158241, -0.132858, -0.154834, -0.174108, -0.371519, -0.193857, -0.294398, -0.125693, -0.554419, 0.226055, 0.231435, 0.1177, 0.133251, 0.138061, 0.137273, 0.117699, 0.140979, 0.211965, 0.125336, 0.145939, 0.130358, 0.149095, 0.118449, 0.135444, 0.223718, 0.225769]"
CC[C@H](C(=O)OC)N1CC1,"[91.0132778509981, None, None, None, 99.7971488330076, None, None, None, None, None, 99.8944127280117, None, None, 97.9472523010054, None, None, 98.2221012430249, None, None, 104.634615714029, None, None, None]","[-0.440118, -0.229418, -0.128589, 0.353307, -0.331518, -0.254115, -0.258999, -0.245563, -0.192578, -0.1896, 0.146268, 0.146946, 0.143001, 0.159576, 0.136161, 0.17615, 0.144898, 0.152414, 0.151003, 0.140505, 0.132131, 0.1572, 0.13094]"
OC12C=CC(CC1)CC2,"[103.725982681969, None, None, None, None, None, None, None, None, None, None, 110.759103554011, 109.957147052003, 102.935948851002, None, None, None, None, None, None, None, None]","[-0.465146, 0.24849, -0.203932, -0.206914, -0.021307, -0.312634, -0.322483, -0.305922, -0.295017, 0.310889, 0.139231, 0.135302, 0.129788, 0.146358, 0.144713, 0.135792, 0.154431, 0.145135, 0.146536, 0.14876, 0.14793]"
CC(=O)C[C@@H]1CC(=O)N1,"[86.4249320429899, None, 83.2647967189785, None, None, None, None, None, None, 94.9352091010124, None, None, 91.2868717750208, None, None, 99.7055325190249, None, 109.523538333027]","[-0.453385, 0.262484, -0.291242, -0.400525, 0.071318, -0.299824, 0.258463, -0.314492, -0.354072, 0.156648, 0.162859, 0.159074, 0.168139, 0.183173, 0.152922, 0.159472, 0.14633, 0.232658]"
N[C@@]1(O)COC1=O,"[None, None, None, None, None, None, None, 102.979874480998, None, 105.553288889992, 99.7889912159925, None]","[-0.543099, 0.173336, -0.425194, -0.048866, -0.233911, 0.243702, -0.24908, 0.244578, 0.257908, 0.324302, 0.127342, 0.128981]"
CCC[C@H](N)CCO,"[88.4066054650161, 88.243453125, None, None, None, 89.8730939979876, 98.0972269519834, 100.774807855, None, None, 96.2335252220161, None, 97.6924836470066, None, None, 100.299156033024, None, 99.1470495090081, None, 91.6269816530181, None, 105.152938148004]","[-0.434268, -0.248845, -0.290233, -0.016151, -0.618148, -0.305671, -0.044327, -0.491712, 0.143736, 0.138104, 0.139856, 0.117267, 0.138467, 0.137372, 0.144531, 0.152491, 0.24502, 0.245359, 0.14556, 0.132996, 0.12172, 0.10178, 0.345094]"
O=C1CC[C@H](CCCO)O1,"[None, None, None, None, None, 90.5326059569989, 86.6966434399816, None, None, None, 93.5214313240149, None, 97.2933879230154, None, None, 97.2099292260121, None, 98.1951183560216, None, 93.3626715470233, None, 105.152310639006]","[-0.297789, 0.299949, -0.307846, -0.326505, 0.064988, -0.331083, -0.290057, -0.097543, -0.48132, -0.237642, 0.158295, 0.165353, 0.170291, 0.155496, 0.147803, 0.157405, 0.164002, 0.16172, 0.150598, 0.130441, 0.126206, 0.317239]"
CC1=C(O)C(=O)CN1C,"[109.120677555046, None, 117.073726621013, None, None, None, None, None, None, None, None, None, 75.8087347810409, 75.390813787026, None, 87.4866772710202, None, None]","[-0.507641, 0.14961, 0.062422, -0.454095, 0.201189, -0.361157, -0.229998, -0.150998, -0.367183, 0.173149, 0.170088, 0.174685, 0.343427, 0.167984, 0.159647, 0.158887, 0.151809, 0.158175]"
CN1OC[C@@H]2CCC[C@@H]21,"[67.2181365710429, None, None, None, None, None, None, None, None, None, 94.2788346870288, None, None, 93.9311947010147, None, None, 96.9777508960276, None, 98.3846260740426, None, 98.9217737780418, None, None]","[-0.345035, -0.08954, -0.271341, -0.084638, -0.112965, -0.313529, -0.273165, -0.281499, -0.024838, 0.134157, 0.152531, 0.138953, 0.105828, 0.125921, 0.129546, 0.144173, 0.149169, 0.138359, 0.15189, 0.14277, 0.137783, 0.145471]"
C1=C[C@@H]2C[C@@H]3O[C@@H]3C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.965803361032, 112.151546025027, None, 91.7807213580224, None, None, None, 93.9889255290473, None, None, 83.3777483390143, None]","[-0.160345, -0.174359, -0.07523, -0.385764, 0.071286, -0.332601, 0.07097, -0.431556, -0.110757, -0.247741, 0.138817, 0.145371, 0.139375, 0.148969, 0.191529, 0.118955, 0.120985, 0.19609, 0.156389, 0.144056, 0.136238, 0.139325]"
CC[C@H](C)c1nnc(N)o1,"[90.1943786059968, None, None, None, None, None, None, 118.132334304015, None, None, 99.4250359960197, None, None, 97.2576199100344, None, None, 100.840068791014, None, None, 90.3575309460129, None]","[-0.441167, -0.239969, -0.162926, -0.422273, 0.205743, -0.15055, -0.223591, 0.367793, -0.533574, -0.273843, 0.152792, 0.141338, 0.145381, 0.137469, 0.153574, 0.15419, 0.142458, 0.168301, 0.150542, 0.259403, 0.268911]"
CC(C)[C@@H]1C[C@H](C)CC1=O,"[87.1038967810235, None, None, None, None, None, None, None, None, None, None, None, None, 94.901951124025, None, None, None, None, 96.6959993550256, None, None, None, None, None, 90.9574295500321, None]","[-0.46818, -0.085067, -0.440972, -0.134121, -0.372944, -0.11833, -0.430846, -0.295934, 0.179201, -0.279874, 0.149091, 0.134101, 0.167026, 0.149578, 0.143845, 0.148622, 0.145467, 0.173487, 0.162824, 0.168396, 0.140329, 0.144803, 0.148859, 0.137477, 0.166259, 0.166906]"
CCC(=O)/C=C/C(=O)OC,"[83.8113570579897, None, None, 96.081040534973, None, 103.155577001018, None, 87.7439559610127, 95.5815433710214, 100.368182023028, None, None, 87.9911945070305, None, 107.639128806005, None, None, None, None]","[-0.414188, -0.318825, 0.279974, -0.303943, -0.167389, -0.203035, 0.400241, -0.340693, -0.262452, -0.252605, 0.142665, 0.150399, 0.150423, 0.162793, 0.162778, 0.17832, 0.180674, 0.147701, 0.15358, 0.153583]"
O=C=Cc1cccnc1,"[None, None, None, None, None, None, None, None, None, 96.2360352580097, 110.296001912039, 111.817083728015, 106.968321685022, 105.036848983012]","[-0.118102, 0.242172, -0.337508, 0.166057, -0.152205, -0.150514, -0.067311, -0.208302, -0.124076, 0.179852, 0.145214, 0.141209, 0.144497, 0.13902]"
CC(C)CC[C@H](C)CC#N,"[86.4952130510265, None, 85.1592463900109, 88.4599437299885, None, None, None, None, None, None, None, None, 93.9086043770004, None, None, None, 96.389774963014, None, 97.2933879230154, None, None, 100.995691023013, None, None, 92.617190855015, None]","[-0.448307, -0.099948, -0.432744, -0.315122, -0.347218, -0.115968, -0.441501, -0.272454, -0.224942, 0.037523, 0.150795, 0.152639, 0.143589, 0.129038, 0.137782, 0.143105, 0.14481, 0.154202, 0.15909, 0.15859, 0.187168, 0.14771, 0.145047, 0.170138, 0.147257, 0.200826, 0.188892]"
C/C(=C\C#N)CCC(C)C,"[101.298777869962, None, None, None, 99.592580898989, None, 86.6433051750093, 87.2977970619977, None, 87.6184541610085, None, None, 106.560440835018, 83.596121470998, None, 97.9403497020228, None, 94.6478099790246, None, None, None, None, None, None]","[-0.462987, 0.076736, -0.096763, -0.243798, 0.022791, -0.358863, -0.338662, -0.106517, -0.43137, -0.41913, 0.166164, 0.170252, 0.166526, 0.169959, 0.172865, 0.179149, 0.161729, 0.170406, 0.140844, 0.133483, 0.147378, 0.149632, 0.141753, 0.140402, 0.148022]"
CCON(OCC)C(C)=N,"[90.160493120011, 52.2181614349616, 40.9932804430155, None, None, None, 69.6685592159914, 99.9013153270299, None, 101.42867223299, None, None, 95.9831491310062, None, None, None, None, None, None, 94.6289847090008, None, None, 95.6530793970191]","[-0.411867, -0.073086, -0.274391, 0.075859, -0.267154, -0.170132, -0.382138, 0.160037, -0.426644, -0.355443, 0.142349, 0.144438, 0.140804, 0.131532, 0.146085, 0.166435, 0.13839, 0.138549, 0.139583, 0.14679, 0.158445, 0.149298, 0.156936, 0.225323]"
C=C=CCC(C)(C)C,"[None, None, None, 73.43612325211, 86.6520903010585, None, None, 89.7099416580785, None, None, None, None, 100.281585781069, None, None, None, None, None, None, None, None]","[-0.367255, 0.058637, -0.206721, -0.299609, 0.026998, -0.450593, -0.42178, -0.475232, 0.146744, 0.144109, 0.167322, 0.159328, 0.167536, 0.146146, 0.158371, 0.148863, 0.147601, 0.145936, 0.146932, 0.155421, 0.151831, 0.149416]"
CCCCC(=O)[C@H](C)O,"[89.5637320609839, 88.0872033839665, 83.0294808440019, 86.4927030149615, None, None, None, None, 99.5875608270017, None, None, 97.2946429410123, None, 98.1888432660018, None, 89.6904888789849, None, None, 101.080404738014, None, None, 105.19309872401]","[-0.432969, -0.258884, -0.256858, -0.386868, 0.253136, -0.336149, 0.023804, -0.414761, -0.480821, 0.14383, 0.142459, 0.134041, 0.125745, 0.155368, 0.163585, 0.144403, 0.184561, 0.180319, 0.132183, 0.149735, 0.158984, 0.138241, 0.336915]"
CN(C)/N=C/C(=O)O,"[None, None, 66.7619375280176, None, 98.5841739360025, None, None, 90.0299712480195, None, None, None, None, None, 106.727985738023, 112.239397285019]","[-0.385402, -0.068004, -0.311638, -0.157932, -0.110305, 0.29458, -0.321136, -0.386334, 0.175413, 0.169467, 0.152355, 0.156489, 0.149492, 0.148684, 0.147981, 0.34629]"
CCO/C=C(/C#N)C(=O)O,"[None, None, 105.717068739043, None, None, None, 97.3567663320338, None, 109.583151688055, None, None, None, None, None, None, 112.65731827907]","[-0.412681, -0.11891, -0.184802, 0.073262, -0.02374, -0.235733, 0.026336, 0.329259, -0.305736, -0.393955, 0.142833, 0.156081, 0.155652, 0.146154, 0.145546, 0.161101, 0.339334]"
CC[C@H](N)C(=O)CN,"[90.2803473389938, None, None, None, None, 76.7368205920163, 81.582445090017, 100.41399018002, None, None, 97.5883171530199, None, None, 99.6503117270216, None, 73.1047985000191, None, 99.7569882570376, None]","[-0.456729, -0.263554, -0.060546, -0.523207, 0.122874, -0.286119, -0.208938, -0.511703, 0.154519, 0.145261, 0.150182, 0.154628, 0.154226, 0.16058, 0.240908, 0.2312, 0.164694, 0.16792, 0.227378, 0.236426]"
CC1(C)C[C@H](O)C=CO1,"[84.528599844998, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1520695810311, None, None, None, 112.548759222023, 108.646280751031]","[-0.404127, 0.151434, -0.45521, -0.362324, 0.072134, -0.466075, -0.295833, 0.044244, -0.277029, 0.154746, 0.149261, 0.141179, 0.16428, 0.1539, 0.153657, 0.157084, 0.165142, 0.151278, 0.306666, 0.152802, 0.142792]"
COC(=O)[C@@H]1NC(=O)[C@@H]1N,"[None, 102.935321342146, None, None, None, None, None, None, None, None, 98.720343389158, None, None, None, None, None, 99.4890419141434, None]","[-0.249507, -0.256971, 0.247993, -0.331283, 0.139761, -0.339745, 0.23066, -0.300934, -0.121023, -0.541076, 0.154433, 0.155171, 0.147447, 0.15808, 0.246514, 0.154512, 0.242924, 0.263044]"
CC(C)CCN(C)CCN,"[88.8169963510144, None, 85.9863032519559, 82.3454960340166, 78.1669136030083, 78.2798652230085, 80.5821957440098, 74.3089882710108, 87.2030432030229, None, None, None, 96.6878417380105, None, None, None, 97.6642457420422, None, 93.2961555930486, None, 93.2748202870311, None, None, 91.3728405080177, None, 88.321891750016, None, 100.787985544039, None]","[-0.422895, -0.056771, -0.453847, -0.364726, -0.258946, -0.214772, -0.362954, -0.236245, -0.190634, -0.51437, 0.138216, 0.138556, 0.143166, 0.126281, 0.14484, 0.131645, 0.146877, 0.155857, 0.165413, 0.153857, 0.17489, 0.153664, 0.148661, 0.140874, 0.130448, 0.146482, 0.146185, 0.139617, 0.233651, 0.216981]"
OCC1=CCCCO1,"[84.1508394269886, 100.178674304972, None, None, None, None, None, None, 104.696111596016, 81.3615619220039, None, 111.787590805018, 83.2139684899998, None, 98.580408882012, None, 95.0086276540054, None]","[-0.468583, -0.076665, 0.196398, -0.242726, -0.250733, -0.300326, -0.110406, -0.327953, 0.32178, 0.121927, 0.123559, 0.143939, 0.142559, 0.147961, 0.143799, 0.152554, 0.141882, 0.141033]"
O=c1o[nH]c2c1CNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 77.839981414049, 79.8567953400221, None, 95.7578734000399, 90.9241715730448, None, 89.201659368042, None]","[-0.312016, 0.26679, -0.188428, -0.162446, 0.128956, -0.071597, -0.218069, -0.368967, -0.219637, -0.25245, 0.25287, 0.160705, 0.155823, 0.216226, 0.148682, 0.148581, 0.159665, 0.155314]"
C[C@H](C=O)C(=O)N(C)C,"[None, None, None, None, None, 91.2460836899811, 90.2916425009653, None, 99.4720991710079, None, None, None, None, 91.6652597019929, None, None, None, None, None]","[-0.414843, -0.239954, 0.107624, -0.271112, 0.343307, -0.411033, -0.151131, -0.3576, -0.368181, 0.171806, 0.143344, 0.167228, 0.156365, 0.140996, 0.188909, 0.150879, 0.149766, 0.155719, 0.17523, 0.162679]"
C=CC(C)(OC)OC,"[None, 96.3226315000408, 75.6945281429726, 76.0340105120072, None, None, None, 109.588171760007, None, 108.586667396003, 101.201513975029, None, None, None, None, None, None, None, None]","[-0.259464, -0.243093, 0.365143, -0.451362, -0.311326, -0.260038, -0.331077, -0.306668, 0.132085, 0.146941, 0.170247, 0.156098, 0.15202, 0.159269, 0.144928, 0.142809, 0.136346, 0.166292, 0.149014, 0.141837]"
NC[C@@H]1CNCCO1,"[89.2085619670246, None, None, None, None, None, None, None, 101.232261916023, None, 91.3916657780059, None, None, 91.3031870090153, None, 94.1658830670286, 91.7192254760349, None, 95.9988368560022, None]","[-0.530881, -0.153727, 0.019568, -0.23066, -0.367202, -0.174948, -0.102466, -0.3172, 0.217758, 0.238368, 0.140866, 0.131404, 0.112752, 0.143567, 0.141476, 0.210771, 0.130535, 0.133068, 0.130568, 0.126384]"
C=C[C@H](N)CN,"[None, None, None, None, 88.020059921029, 109.462042451004, None, 105.996310244015, None, 99.4049557080347, None, 90.0851920400228, None, 98.154957780016, None]","[-0.286809, -0.188865, 0.108115, -0.60929, -0.18526, -0.585608, 0.131018, 0.126201, 0.15476, 0.121777, 0.233397, 0.238913, 0.134728, 0.130835, 0.242228, 0.23386]"
COC(=O)[C@@H]1C=C[C@@H]2C[C@H]12,"[92.5098868159649, 100.159221525985, None, None, None, None, None, None, None, None, None, 98.1725280320073, None, None, None, 114.194087820042, 112.363016557992, None, 108.029439404019, None, None]","[-0.255193, -0.27508, 0.358659, -0.329867, -0.122855, -0.188139, -0.142833, -0.083034, -0.29811, -0.143578, 0.150142, 0.143528, 0.151313, 0.156576, 0.151286, 0.14325, 0.134924, 0.137228, 0.17207, 0.139714]"
CC1(C)C[C@@H]1N,"[98.3011673770036, None, None, None, None, None, None, None, None, None, None, None, 107.484761592003, None, None, 94.2110637150037, None]","[-0.410511, 0.062498, -0.453426, -0.286231, -0.065284, -0.570003, 0.145152, 0.126788, 0.140582, 0.164035, 0.134357, 0.141569, 0.13423, 0.144502, 0.122097, 0.236157, 0.233486]"
C=CCCCC(C)(C)CO,"[None, 99.3967980909839, 73.8703594800124, 86.8485006180263, 85.3029459510404, 87.0003577960352, None, 83.0708964380043, 95.6781797570271, 109.494672919029, None, 105.764131914031, 84.0184350280376, None, 95.7095552070192, None, 93.9857879840196, None, None, None, None, None, None, None, 93.5540617920395, None, 103.347594755032]","[-0.305701, -0.098553, -0.288234, -0.31456, -0.30414, 0.021213, -0.451122, -0.455708, -0.149018, -0.470183, 0.119985, 0.127009, 0.133887, 0.152648, 0.140874, 0.160963, 0.149387, 0.156719, 0.169624, 0.141193, 0.168066, 0.147023, 0.149704, 0.153625, 0.147442, 0.147314, 0.137016, 0.313527]"
CN/N=C(/C)N,"[66.2975808680129, 65.5182146899831, None, 100.604752916002, 102.243806424001, 93.3338061329892, None, None, 77.7025569430036, 88.075908221995, None, None, 78.5233387150001, None]","[-0.297162, -0.309454, -0.214416, 0.287706, -0.465164, -0.577524, 0.142798, 0.126559, 0.128926, 0.221381, 0.156847, 0.153646, 0.140978, 0.240636, 0.264243]"
CO/C=C/C1CC1,"[59.2393596359626, 100.168634160997, None, None, None, None, None, 97.6912286290097, None, None, 108.129213335016, 105.888378696002, 93.3582789839988, None, None, None, None]","[-0.287256, -0.272107, 0.088144, -0.257957, -0.128754, -0.234776, -0.305355, 0.150077, 0.147722, 0.146485, 0.138735, 0.147106, 0.127441, 0.134172, 0.132692, 0.139689, 0.133943]"
C[C@H](C=O)CN(C)C,"[None, None, None, None, 79.8919358440047, 78.908001731992, None, 101.059069432032, None, None, None, 88.2095676390142, 89.9358448980075, None, 91.5579556630141, None, None, None, None, None]","[-0.414578, -0.134442, 0.096002, -0.27238, -0.281415, -0.183819, -0.346848, -0.360162, 0.159784, 0.143926, 0.152242, 0.154742, 0.10579, 0.165577, 0.167167, 0.132471, 0.140018, 0.142257, 0.146655, 0.140956, 0.146057]"
CCOC/C=N/N(C)C,"[87.7678013030238, 85.598502689972, 68.5741835199722, 88.4549236580011, None, 60.0933993849822, 72.459719248007, None, 101.13060545803, None, None, 93.981395420995, None, 79.2901547129903, None, 99.9697138079999, 90.6373999599841, None, None, None, None, None]","[-0.406077, -0.068758, -0.306025, -0.134019, -0.136565, -0.101453, -0.066405, -0.314832, -0.387533, 0.127906, 0.140393, 0.137926, 0.113633, 0.118201, 0.13016, 0.14044, 0.121035, 0.13818, 0.132997, 0.155779, 0.159077, 0.14792, 0.158024]"
CN1CNC=C1CCN,"[52.6636928249781, None, None, None, None, 92.0172922509601, None, 86.6426776660109, None, 89.4281901170051, None, None, 83.4919549770113, None, 66.9520727550012, 100.105883261013, 80.078933526032, None, 90.2834848840215, None, 98.0457712140063, None]","[-0.378405, -0.161356, -0.126269, -0.34519, -0.138312, 0.102884, -0.309218, -0.199174, -0.551637, 0.149984, 0.155362, 0.140189, 0.111981, 0.131018, 0.220383, 0.152257, 0.164764, 0.149669, 0.139452, 0.137076, 0.227511, 0.227032]"
CNCCN(C)C(=O)OC,"[82.5431613689456, 84.0780483829941, None, None, 91.5529355909554, 98.5289531439635, None, 98.3319153179973, 90.0858195489499, 91.8773577439924, None, None, 92.8587818200114, 87.434594024009, None, 94.2041611160033, None, 91.679064899958, None, None, 97.9654500619951, None, None]","[-0.332067, -0.374971, -0.185375, -0.197229, -0.230609, -0.365973, 0.486829, -0.418699, -0.319824, -0.24356, 0.12855, 0.138357, 0.141106, 0.22064, 0.134225, 0.164646, 0.166977, 0.158927, 0.15491, 0.167369, 0.168949, 0.150649, 0.138114, 0.148058]"
COC(=O)[C@]1(C)CCOC1,"[93.5440216479935, 100.390144838009, None, None, None, None, None, None, None, None, 98.3833710560101, None, None, 100.618558114003, None, None, 98.3156000840028, None, 92.6084057290015, None, 93.8132230090272, None]","[-0.256331, -0.280393, 0.346686, -0.332293, 0.026104, -0.456192, -0.358839, -0.040989, -0.324988, -0.085868, 0.14441, 0.15065, 0.155625, 0.148253, 0.163752, 0.167414, 0.171149, 0.149828, 0.135902, 0.108559, 0.148118, 0.119446]"
CCOC(=O)N[C@H](C)CO,"[90.4717375840099, 95.3776029459656, 101.607512298003, None, 103.345712227966, None, None, None, 97.7307616959456, 101.610022333996, None, None, 96.3834998729941, None, 107.416363111033, None, 102.160975236032, None, None, 94.2010235710112, None, 104.037854655002]","[-0.433889, -0.08371, -0.317505, 0.560714, -0.491785, -0.372624, -0.092587, -0.371713, -0.088609, -0.480931, 0.168374, 0.139807, 0.140146, 0.137397, 0.152639, 0.248815, 0.13137, 0.133401, 0.155622, 0.147214, 0.132674, 0.128474, 0.356706]"
CCCc1cc[nH]c1C,"[89.1194556889998, None, 106.925651073023, None, None, None, None, 110.436563927969, None, 99.9941866590095, None, None, 96.7342774040359, None, None, None, 117.316572604006, 117.747043778025, 90.4736201110052, 85.7855003720349, None, None]","[-0.425943, -0.201237, -0.477949, 0.125199, -0.258944, -0.066093, -0.293235, 0.122329, -0.491533, 0.139438, 0.132715, 0.135373, 0.129658, 0.139418, 0.161223, 0.151513, 0.129582, 0.152722, 0.235894, 0.150433, 0.1492, 0.160237]"
C=CCC(C#N)CC=C,"[None, None, 68.3169048300153, None, None, None, None, None, None, None, None, None, None, 89.6107952360078, None, None, None, None, None]","[-0.319454, -0.128608, -0.310026, -0.065925, -0.246496, 0.043803, -0.316837, -0.103705, -0.318917, 0.141319, 0.138886, 0.16864, 0.1791, 0.175507, 0.172652, 0.185273, 0.175497, 0.144511, 0.146595, 0.138186]"
C[C@]1([C@@H]2CO2)CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.048152433016, None, None, None, 102.970461846021, None, 102.033590909033, None, 92.1001234390364, None]","[-0.42686, 0.03198, -0.025038, -0.054056, -0.329507, -0.327672, -0.245819, 0.13056, -0.253124, 0.149534, 0.152946, 0.16572, 0.165537, 0.122717, 0.11848, 0.149061, 0.152589, 0.150543, 0.172411]"
C#CCCOCC#C,"[None, 124.153910668007, 76.3910631329975, 86.9821600350099, 72.3775155690005, None, None, None, 88.3695824340383, None, 95.1341294540096, None, 81.7932881140197, None, None]","[-0.154195, -0.106355, -0.300647, -0.085328, -0.280841, -0.165162, -0.151016, -0.051541, 0.207063, 0.167185, 0.16721, 0.129867, 0.129837, 0.14206, 0.142056, 0.209808]"
CC/C(=N/O)c1ccco1,"[78.6206026100043, 98.4605546629579, None, 64.6610373959714, 118.466169091993, None, None, None, None, None, 100.436580503998, None, None, None, None, 81.136286191002, 117.642249775004, 118.436048659997, 117.618404432993]","[-0.432044, -0.275242, 0.105961, -0.098403, -0.381018, 0.212079, -0.208217, -0.178709, -0.036402, -0.248907, 0.138248, 0.152369, 0.145966, 0.152, 0.145252, 0.335117, 0.165122, 0.148426, 0.158404]"
CC/C=C(\C=C/C#N)CC,"[67.8456455710281, 98.8734555849855, None, 112.039221914025, None, None, None, None, 77.1233661360034, None, None, None, 75.1523603670216, None, None, None, 103.792498636051, 85.2533727400229, None, 99.1953677020288, None, None]","[-0.403038, -0.313443, -0.111335, 0.057503, -0.137767, -0.124081, -0.180135, 0.012671, -0.311373, -0.410439, 0.164328, 0.140411, 0.13191, 0.159808, 0.144398, 0.139075, 0.155932, 0.168655, 0.14109, 0.152022, 0.145868, 0.146625, 0.131316]"
CNc1cc(C)ccc1O,"[66.5692922650403, 101.58241193803, None, None, 102.651059765043, None, None, None, 112.408824715019, None, 89.3302987130382, None, None, 80.5194448440256, 110.596578722993, 88.9456356960463, None, None, 111.586160416027, 110.449114108009, 73.0978959010366]","[-0.371484, -0.46971, 0.288326, -0.259809, 0.077081, -0.485871, -0.176973, -0.208728, 0.140102, -0.460369, 0.150783, 0.162169, 0.153193, 0.241731, 0.168466, 0.154591, 0.150711, 0.1364, 0.134309, 0.145808, 0.329273]"
CO[C@@H]1CC=C[C@H]1O,"[84.2204929258841, None, None, None, None, None, None, None, 96.1230836380096, None, None, None, 85.3079660229921, None, 111.396652698007, 112.602097486995, None, 102.528695509995]","[-0.253536, -0.307219, -0.032952, -0.280011, -0.15332, -0.161924, 0.083533, -0.4674, 0.135379, 0.144103, 0.128646, 0.131677, 0.146607, 0.151836, 0.141218, 0.148692, 0.127396, 0.317274]"
CCOCCO[C@H](C)CC,"[87.5833136569545, 85.4698633449757, 85.7064342379848, 81.7581476100014, 85.5859525100036, None, None, None, 89.6553483750023, 101.320740685013, None, None, 93.7435695099891, None, 95.008000145007, None, 94.2292614760113, None, None, 100.285350834988, None, None, 98.2948922870194, None, None, None, None]","[-0.410015, -0.07348, -0.308769, -0.094728, -0.083888, -0.309559, 0.005729, -0.437906, -0.242542, -0.4231, 0.129938, 0.140227, 0.140445, 0.113346, 0.113759, 0.120242, 0.12251, 0.119682, 0.123857, 0.127873, 0.150588, 0.15111, 0.142599, 0.125562, 0.137761, 0.153073, 0.12746, 0.138223]"
COC(=O)CCNC1CC1,"[93.1775563919913, 101.451890066003, None, 93.6205777460142, 78.0181939699914, 79.1226098099496, 93.5509242469761, None, None, None, 98.1769205950319, None, None, 92.7144547500191, None, 91.014532868995, None, 91.5930961670324, 98.212688608013, None, None, None, None]","[-0.252999, -0.273761, 0.372158, -0.343556, -0.3024, -0.230136, -0.364923, -0.061204, -0.261094, -0.276549, 0.143204, 0.150533, 0.150109, 0.170222, 0.17526, 0.151256, 0.157432, 0.21671, 0.117667, 0.135786, 0.148301, 0.13929, 0.138693]"
CC(C)(CC=O)CC(=O)O,"[84.5568377500337, None, 76.7976889650053, 84.0843234730139, None, 79.9741395230112, 94.1169373650095, None, 109.588171760007, None, None, None, None, None, None, 90.5696289880125, None, 86.0371314810059, 90.6047694920308, None, None]","[-0.444392, -0.016345, -0.424956, -0.428586, 0.176779, -0.329247, -0.430443, 0.349768, -0.309676, -0.378419, 0.163409, 0.160841, 0.159638, 0.159331, 0.179815, 0.147793, 0.225115, 0.166491, 0.138144, 0.172667, 0.208962, 0.353312]"
CO[C@@]12C=C[C@@H](C[C@H]1N)C2,"[None, None, None, None, None, None, None, None, None, None, None, 92.4088578670416, None, None, 111.759352900018, 111.525919552037, None, 98.058321394046, None, None, 97.0787798450222, None, 104.840438666044, None]","[-0.197936, -0.308688, 0.226671, -0.25148, -0.174025, -0.063379, -0.304347, -0.105188, -0.559074, -0.284438, 0.10943, 0.135064, 0.137112, 0.153834, 0.140164, 0.137129, 0.150009, 0.137318, 0.163328, 0.230351, 0.234484, 0.147394, 0.146267]"
C=CC(C)(C)[C@H](O)C(=C)C,"[None, 95.1491896700072, 71.8905685850172, None, None, None, None, None, 96.9545330630149, 108.416612456968, None, 106.325752469004, None, None, None, None, None, None, None, 104.035344619008, 110.216308269026, None, 87.5268378470258, None, None]","[-0.312204, -0.190951, 0.062954, -0.42502, -0.525256, 0.014439, -0.470487, -0.037711, -0.26962, -0.443366, 0.131777, 0.139849, 0.182863, 0.141508, 0.151529, 0.170685, 0.165551, 0.156621, 0.170139, 0.149268, 0.319466, 0.127983, 0.119968, 0.168396, 0.163956, 0.137661]"
CO[C@H](O)CC(C)(C)C,"[84.4294534231056, None, None, None, 84.954678456135, 84.691124676087, None, None, 96.034604869126, None, None, None, 103.939335742108, 98.3130900481162, None, 100.1560839811, None, None, None, None, None, None, None, None]","[-0.246156, -0.293342, 0.134374, -0.458011, -0.354506, 0.027541, -0.428389, -0.489469, -0.433761, 0.140193, 0.121257, 0.152303, 0.146432, 0.309902, 0.169269, 0.150702, 0.16332, 0.13836, 0.139489, 0.158826, 0.15985, 0.150753, 0.14684, 0.145953, 0.14827]"
OCC12CCCN1CCC2,"[100.002344276025, 81.9407527290041, None, None, None, None, None, None, None, None, None, None, 97.0982326240444, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.47449, -0.065893, 0.076087, -0.309198, -0.276419, -0.23587, -0.244912, -0.22507, -0.274617, -0.322281, 0.325252, 0.110039, 0.13577, 0.166965, 0.150171, 0.144857, 0.139373, 0.14756, 0.157586, 0.145436, 0.138224, 0.142693, 0.145029, 0.147804, 0.155904]"
C1=CC12CCCC2,"[None, None, None, None, None, None, None, None, 105.75409177002, None, 92.6454287600507, None, 95.753480837051, None, None, None, None, None]","[-0.142093, -0.14214, -0.015523, -0.287909, -0.270213, -0.270219, -0.287882, 0.162175, 0.162178, 0.140785, 0.135731, 0.135323, 0.133973, 0.135322, 0.133978, 0.135731, 0.140784]"
CCNCCCNC(C)C,"[82.317885638015, 81.5366369329899, 82.4866855590168, 80.5388976230121, 79.714350797025, 82.6278750840171, 81.3596793950087, 81.6370383730218, None, 100.362534442043, None, None, 90.2828573750231, None, 92.3241441520415, 90.0023608520179, None, 97.8135928840575, None, 89.3880295410351, None, 92.9573007330124, 89.6315030330268, None, None, None, None, None, None]","[-0.426847, -0.135049, -0.361008, -0.18038, -0.280011, -0.182173, -0.352826, -0.010507, -0.424836, -0.437815, 0.134851, 0.129215, 0.144298, 0.109674, 0.127946, 0.202119, 0.132381, 0.117507, 0.139994, 0.142078, 0.118475, 0.135112, 0.199457, 0.112126, 0.148723, 0.135773, 0.143832, 0.13308, 0.148401, 0.13641]"
CCOCC[C@H](C)N,"[87.1553525190006, 84.8203915300103, 85.0193118830075, 86.1143150880251, None, None, None, 101.257989785029, None, None, 93.4731131310299, None, 92.8889022520424, None, 98.5013427480332, None, None, 100.097098135035, None, None, 100.29288094304, None]","[-0.409845, -0.069211, -0.305343, -0.046173, -0.298145, -0.063775, -0.410975, -0.53972, 0.128167, 0.138827, 0.138653, 0.109268, 0.110715, 0.132888, 0.105723, 0.143402, 0.145306, 0.132063, 0.132349, 0.135791, 0.135564, 0.228607, 0.225863]"
N#Cc1[nH]cnc1O,"[None, None, None, None, None, None, 120.369403889003, None, 90.5457836460013, 116.500183394998, 86.2555046129897]","[0.030018, -0.234205, 0.145338, -0.288391, 0.072746, -0.315345, 0.221933, -0.411362, 0.264348, 0.172671, 0.342248]"
O=Nc1cnccn1,"[None, 46.313929253994, None, None, None, None, None, None, 107.733882665016, 107.577632924018, 107.917742802015]","[-0.214925, 0.126647, 0.127173, -0.096581, -0.178343, -0.032225, -0.060604, -0.170987, 0.182135, 0.158713, 0.158996]"
C=C/C=C/CN,"[None, 115.024282226997, None, None, 67.5864843540047, 110.183677800984, None, 107.230620447002, 108.048264674007, 107.497311772007, 70.9016144009815, None, 99.9295532320122, None]","[-0.326713, -0.077435, -0.078365, -0.158667, -0.169259, -0.547706, 0.12335, 0.133078, 0.126442, 0.122673, 0.138688, 0.118079, 0.137008, 0.226702, 0.232124]"
COC(=O)CC#CCO,"[None, 100.873954277035, None, None, 118.781178610018, None, None, 82.6222275030313, 98.4875375500324, None, None, 83.9914521410343, None, 82.171048532029, None, 104.84232119304]","[-0.253301, -0.270882, 0.390477, -0.310572, -0.415914, 0.040083, -0.085618, -0.077573, -0.455042, 0.153963, 0.146679, 0.153481, 0.190406, 0.19056, 0.14095, 0.139275, 0.323029]"
Cc1ccc(C(C)(C)O)o1,"[112.259477573004, None, None, None, 104.900052021001, None, None, 81.8177609649936, None, None, 86.4186569530414, None, None, 118.124804196034, 117.895763411042, None, None, None, None, None, None, None]","[-0.478731, 0.205851, -0.221289, -0.186604, 0.144759, 0.166899, -0.483539, -0.403965, -0.452534, -0.291892, 0.155985, 0.14808, 0.15625, 0.145344, 0.164108, 0.165932, 0.147459, 0.157967, 0.14376, 0.144077, 0.152664, 0.319418]"
CCC/C=C/N=N/CC,"[89.8304233859883, None, 103.078393393999, None, None, None, 55.7089940019942, 69.4872091149855, 99.9182580700228, None, None, 97.3768466200187, None, None, None, 108.756722335001, 108.771782550999, 74.0027638789992, None, 101.064717013018, None, None]","[-0.425363, -0.236349, -0.301541, -0.05566, -0.105106, -0.108193, -0.141846, -0.125212, -0.409943, 0.143571, 0.137992, 0.136646, 0.138134, 0.134916, 0.149261, 0.142733, 0.149297, 0.110781, 0.120575, 0.129161, 0.134509, 0.137843, 0.143794]"
CC(C)=NOC[C@H](C)O,"[None, None, None, 54.5154718840113, None, None, None, None, 87.6561047010205, None, None, None, None, None, 97.8317906450115, None, None, 101.221594263014, None, None, 107.123943917022]","[-0.474291, 0.201433, -0.461419, -0.164696, -0.220679, -0.129281, 0.069118, -0.420026, -0.481191, 0.153111, 0.155413, 0.155415, 0.16827, 0.139118, 0.168835, 0.148407, 0.129688, 0.105318, 0.151591, 0.136882, 0.130925, 0.338059]"
OCCCCn1cccc1,"[95.738420620982, 87.1917480409801, 90.2866224289779, 82.4458974740128, 84.1458193550013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.475317, -0.103179, -0.284826, -0.251282, -0.303946, -0.014158, -0.132202, -0.212597, -0.207945, -0.132539, 0.313855, 0.122207, 0.12353, 0.166251, 0.145788, 0.165666, 0.146223, 0.177183, 0.169777, 0.160295, 0.133505, 0.134168, 0.159542]"
CC1(C)CNC(C)(C)C1,"[84.777720918011, None, None, None, None, 80.015555116978, None, None, None, None, None, None, None, None, None, 89.6886063520253, None, 92.1967598250064, None, None, None, None, None, None, 96.2247400960026, None]","[-0.444316, 0.082062, -0.482771, -0.197435, -0.36261, 0.094327, -0.414943, -0.465042, -0.381992, 0.148532, 0.138837, 0.150866, 0.143247, 0.145206, 0.167661, 0.132464, 0.139178, 0.208107, 0.138639, 0.141273, 0.144412, 0.148708, 0.1447, 0.147726, 0.164004, 0.16916]"
CCCC[C@@H]1CCC(=O)C1,"[88.843979237982, 87.3191323679795, 88.1499542839864, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.426284, -0.235856, -0.285256, -0.317421, -0.122209, -0.299311, -0.284612, 0.223976, -0.277021, -0.354313, 0.135942, 0.142484, 0.136848, 0.131313, 0.13095, 0.139983, 0.148764, 0.148293, 0.149568, 0.146349, 0.149151, 0.151727, 0.164729, 0.159032, 0.172571, 0.170601]"
CC(=O)N[C@H](CN)C(C)C,"[88.4317058250241, None, 98.4467494649927, None, None, 87.0800514390124, None, 87.7182280919706, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.461317, 0.391891, -0.39929, -0.421759, -0.030861, -0.225824, -0.568064, -0.081292, -0.400385, -0.494919, 0.161655, 0.163287, 0.120277, 0.24658, 0.179305, 0.162565, 0.17662, 0.227605, 0.236492, 0.130558, 0.130613, 0.144446, 0.146502, 0.143038, 0.15563, 0.166645]"
COCCCCC=O,"[85.4635882549202, 86.6100471979863, 87.274579228985, 90.3299205499756, 83.2353037959816, 85.9869307609543, None, 96.0113870360062, None, None, 93.4417376810021, None, 100.27656570901, None, 96.9068423790283, None, 89.9785155100068, None, 89.35163401902]","[-0.262761, -0.322454, -0.170605, -0.287908, -0.279391, -0.269699, 0.103455, -0.289271, 0.162547, 0.127803, 0.139055, 0.182635, 0.136756, 0.149776, 0.143193, 0.147372, 0.166465, 0.159992, 0.156999, 0.106043]"
CN(C)C(=N)CCN,"[82.6259925569862, None, 93.1963816620151, None, 92.7213573490374, 76.3245471790227, 86.3345707470397, 89.6540933570411, None, None, None, None, None, 93.8182430810146, 93.5741420800245, None, 90.4629524580321, None, 98.7881143610226, None]","[-0.367472, -0.187282, -0.319715, 0.228001, -0.439107, -0.390141, -0.146315, -0.551181, 0.163244, 0.158641, 0.149287, 0.149031, 0.124966, 0.167434, 0.197211, 0.180654, 0.141825, 0.147415, 0.133497, 0.230739, 0.229268]"
C=COCCNCC,"[None, 102.242551406076, 68.6839975951229, 82.3442410160911, 84.6409239561067, 83.722250780072, 82.4766454151135, 115.586530291129, None, 108.4492429251, 97.7069163541128, None, None, None, 94.1514503601007, 90.401456576116, None, 100.403322527118, None, None]","[-0.38894, 0.074236, -0.284271, -0.123135, -0.172189, -0.374733, -0.13791, -0.426565, 0.145233, 0.132782, 0.135603, 0.138809, 0.149366, 0.130438, 0.13385, 0.219861, 0.111345, 0.126071, 0.131264, 0.144219, 0.134667]"
CCN(CO)N=O,"[85.3569117250112, 73.4304756709816, 71.6678028900089, 90.5520587359855, None, None, 103.486274244003, None, None, 91.3006769730216, None, None, None, 104.946487687026]","[-0.382062, -0.228333, 0.00734, -0.066565, -0.461099, 0.093073, -0.389272, 0.150037, 0.141381, 0.155153, 0.156484, 0.165356, 0.148031, 0.167112, 0.343365]"
COC[C@H](N)C#N,"[None, 86.5516888609909, None, None, None, None, 96.2843534510304, None, None, 95.3041843930082, None, None, 102.937203869034, None]","[-0.245334, -0.32348, -0.10212, 0.071302, -0.557914, -0.243962, 0.035742, 0.144454, 0.132564, 0.135864, 0.1553, 0.136555, 0.164536, 0.242021, 0.254472]"
C=CC(=C)CC(C)=O,"[None, 113.00370324698, None, None, 73.8477691559981, 86.4142643899812, None, 109.962794633024, None, None, 111.034580005029, None, 89.6955089510079, None, 94.8285325710321, None, None]","[-0.323188, -0.13272, 0.141733, -0.303293, -0.439873, 0.247701, -0.45252, -0.286344, 0.165098, 0.136511, 0.130198, 0.129817, 0.13217, 0.17475, 0.192274, 0.158251, 0.170868, 0.158567]"
NCC(=O)CCO,"[79.8887982990126, 78.5929922140026, None, None, 81.1456988259782, 95.452276516991, 100.407087581001, None, 73.7003045410137, None, 91.5956062029904, None, 93.7391769470002, None, 103.379597713987]","[-0.514388, -0.224127, 0.236901, -0.304269, -0.308793, -0.103404, -0.478725, 0.231581, 0.230484, 0.17795, 0.155442, 0.153577, 0.1566, 0.14694, 0.125131, 0.319101]"
COCCC1=CCOCC1,"[84.7739558640206, 85.4165250800034, 73.2008073769194, 99.9916766229802, None, None, None, None, None, None, 95.4114884320227, None, None, 93.2352872200239, None, 86.9645897829829, None, 109.827252689045, 78.3237908530402, None, 95.0632209370459, None, 86.1689083710299, None]","[-0.248269, -0.30769, -0.089085, -0.329724, 0.030436, -0.177934, -0.090781, -0.312091, -0.125226, -0.260111, 0.130166, 0.140921, 0.125491, 0.141266, 0.120922, 0.158897, 0.138624, 0.129706, 0.133922, 0.128324, 0.132589, 0.134841, 0.145185, 0.149622]"
Cn1ccnc1CCN,"[79.8957008979952, None, None, None, None, 108.168118892989, 69.9616059190006, 86.3860264850168, None, 93.2145794230049, None, None, 118.520762374997, 115.289091025024, 86.2247566719959, None, 90.6254772890142, None, 96.7524751650256, None]","[-0.357213, -0.091387, -0.122829, -0.135846, -0.301115, 0.24015, -0.399282, -0.137842, -0.551902, 0.173835, 0.164247, 0.155048, 0.155444, 0.137448, 0.17499, 0.16521, 0.119733, 0.150651, 0.229195, 0.231466]"
CCNC(=O)[C@@H]1CN1,"[83.1198421399878, 98.8125872119965, 102.390643529987, None, None, None, None, None, 101.076012175025, None, None, None, None, 107.423265710015, None, 105.064459379014, None, 95.527577597015]","[-0.406791, -0.157059, -0.356033, 0.324974, -0.397499, -0.092923, -0.14017, -0.416249, 0.166365, 0.126473, 0.134043, 0.155802, 0.134792, 0.271853, 0.152168, 0.135066, 0.134826, 0.230362]"
C#CC#CCCO,"[None, 164.320134248971, None, None, 74.0529645989794, 97.8769712930045, 132.683640505016, None, None, None, None, None]","[-0.257071, -0.003616, 0.126707, -0.166407, -0.305018, -0.065195, -0.464197, 0.209945, 0.174571, 0.162032, 0.129925, 0.134916, 0.323407]"
CN[C@@H](CCO)C(=O)O,"[84.4344734951286, None, None, 88.6557265381005, 96.0277022701077, None, None, 112.128955701084, 93.0024813811123, None, None, 94.4225342481297, None, 97.2714251081422, None, 93.8640512381486, None, 106.971459230121, None]","[-0.314852, -0.473424, -0.097854, -0.285175, -0.129623, -0.507807, 0.347376, -0.33185, -0.38389, 0.148021, 0.14773, 0.131263, 0.27066, 0.170605, 0.15249, 0.166006, 0.125421, 0.178524, 0.326989, 0.359389]"
CC1=C[C@H](C)C(=O)N1C,"[None, None, None, None, None, None, None, None, None, 85.7108268010094, None, None, 116.517126138027, None, 101.120565314019, None, None, 91.5460329920085, None, None]","[-0.485983, 0.171136, -0.278607, -0.068226, -0.430005, 0.215163, -0.366822, -0.112896, -0.366986, 0.162548, 0.152567, 0.1657, 0.151462, 0.150691, 0.143616, 0.140839, 0.164849, 0.150998, 0.154173, 0.185783]"
C=COC(C)(C)C(=C)C,"[None, 101.156333327, 54.3592221430134, 74.8216631239292, None, 92.5111418339974, None, 99.6057585879201, 113.221448870036, None, 106.694727761035, None, None, None, None, None, None, 109.083027015034, None, 88.4831615630369, None, None]","[-0.371737, 0.024971, -0.262501, 0.149486, -0.497059, -0.41236, -0.020304, -0.27407, -0.426983, 0.133256, 0.135681, 0.156977, 0.165165, 0.164343, 0.169023, 0.1494, 0.154668, 0.148482, 0.138744, 0.117985, 0.14559, 0.135623, 0.17562]"
CC/C=N/CCCCC,"[79.2035584710306, None, None, 75.8407377399958, 77.2225125579671, 89.0736475320085, 87.462204419975, 89.2229946739881, 100.474858553009, None, None, 86.1626332810101, None, 95.9417335370037, 85.0111542660281, None, 98.5578185580333, None, 97.3316659720258, None, 97.0467768860317, None, None, None, None]","[-0.425476, -0.228502, -0.066986, -0.183014, -0.19883, -0.218847, -0.308372, -0.230278, -0.423364, 0.137863, 0.143093, 0.144567, 0.138584, 0.13456, 0.098982, 0.133048, 0.139217, 0.141305, 0.131382, 0.128276, 0.146114, 0.130361, 0.127419, 0.140721, 0.133534, 0.134643]"
COC[C@@H]1NC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 95.5125173810173, None, None, 93.9092318859989, None, None, None, None, 97.5412539780317, None]","[-0.245186, -0.314389, -0.1109, 0.105282, -0.3308, 0.225446, -0.319365, -0.137041, -0.544411, 0.128652, 0.128477, 0.142189, 0.140633, 0.107997, 0.1337, 0.24685, 0.151759, 0.246302, 0.244806]"
CO[C@H](C)CC(C)C,"[84.7306577429872, None, None, None, 86.1714184070236, 87.6648898269983, None, 94.3830011810155, None, None, None, 100.225737480031, None, None, 98.7554838930336, None, 94.7977846300383, None, None, None, None, None, None]","[-0.250969, -0.303434, 2.9e-05, -0.440063, -0.316879, -0.057282, -0.431414, -0.469926, 0.131934, 0.123372, 0.142601, 0.141959, 0.144258, 0.141891, 0.15379, 0.147293, 0.146577, 0.139584, 0.136118, 0.142025, 0.140007, 0.144831, 0.142222, 0.151476]"
CN(C)c1cn[nH]c(=O)n1,"[86.4487773849654, None, 101.839063118989, None, None, None, None, None, None, None, 91.0710086790307, None, None, None, None, None, 106.456901849994, 101.387256638988]","[-0.297317, -0.15166, -0.385338, 0.319052, -0.205157, -0.069226, -0.189579, 0.273634, -0.359415, -0.326029, 0.167819, 0.125562, 0.168443, 0.172701, 0.149026, 0.17332, 0.169081, 0.265083]"
CC(C)[C@@H]1CCC[C@@H]1C,"[87.5569582790211, None, None, None, None, None, None, None, None, None, None, None, 95.3004193390178, None, None, None, None, 95.236413421001, None, 94.5756464440285, None, 95.4296861930124, None, None, 99.4645690630269, None, None]","[-0.434041, -0.158398, -0.432456, -0.139086, -0.355702, -0.280795, -0.30392, -0.059036, -0.490887, 0.144096, 0.145039, 0.143858, 0.144905, 0.142622, 0.141601, 0.150456, 0.147843, 0.161349, 0.155201, 0.150807, 0.134425, 0.145999, 0.14517, 0.147703, 0.146335, 0.15753, 0.149383]"
CC1=NC(=O)C(C)=C1C,"[None, None, None, None, None, None, None, None, None, 88.3055765160215, None, None, None, None, None, None, None, None]","[-0.507639, 0.16639, -0.213262, 0.282522, -0.240703, -0.03256, -0.451681, 0.016868, -0.462847, 0.172984, 0.164555, 0.164349, 0.166645, 0.133701, 0.166758, 0.164692, 0.144835, 0.164394]"
COC1=NC=CC1,"[62.908404759009, 109.41497927598, None, None, None, None, None, None, None, None, 113.518260627036, 116.59054469102, 75.0707841970136, None]","[-0.24194, -0.277993, 0.286285, -0.290472, -0.05659, -0.204878, -0.259088, 0.148973, 0.148947, 0.14371, 0.141575, 0.141354, 0.160053, 0.160062]"
CC1=CN(C)C(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 83.1989082740022, None, None, 115.377569794015, 91.6853399900135, None, None, None, 101.052794342012, None, None]","[-0.465772, -0.066911, -0.034755, -0.114959, -0.3542, 0.222393, -0.369262, -0.072272, -0.45867, 0.153516, 0.157671, 0.139261, 0.158687, 0.148837, 0.182474, 0.149574, 0.155425, 0.170199, 0.148891, 0.149873]"
C#CC[C@H](O)CO,"[None, 126.558525156, None, None, None, 97.901444144014, 131.177618905038, 90.0669942790331, None, None, 105.410844347031, 93.656345759031, None, 105.954894650013]","[-0.115316, -0.14019, -0.333455, 0.022526, -0.489661, -0.04791, -0.472584, 0.210215, 0.167621, 0.163786, 0.133073, 0.330266, 0.122154, 0.121655, 0.327819]"
C=CC[C@H](C=O)C(=C)C,"[None, 99.4407237210514, None, None, None, None, None, 99.9483785020538, 109.612644611016, None, 105.573369178049, 85.0293520270178, None, None, None, 110.466684360036, None, 88.1982724770427, None, None]","[-0.309067, -0.070336, -0.377153, -0.133394, 0.110258, -0.263288, -0.004645, -0.260218, -0.460116, 0.124346, 0.13066, 0.147107, 0.163175, 0.189182, 0.167663, 0.113332, 0.122219, 0.127779, 0.143159, 0.175569, 0.163769]"
C=C(C(=O)CC)[C@H](C)O,"[None, 94.7149534419621, None, 83.6042790879774, 84.7551305939967, None, None, None, 107.626578626001, None, 89.7726925579914, None, 100.485526206017, None, None, None, 100.463563391002, None, None, 106.746811008011]","[-0.286906, 0.014464, 0.254388, -0.323105, -0.348105, -0.414527, 0.066647, -0.459817, -0.473183, 0.144455, 0.164325, 0.164761, 0.163875, 0.149892, 0.139501, 0.147607, 0.135296, 0.166472, 0.132376, 0.148321, 0.313263]"
CCN[C@H](C)C(=O)OC,"[83.3325676909857, 85.1893668220062, None, None, None, None, 100.038739798004, None, 100.527569309018, None, None, 91.3019319910184, None, 96.8001658490122, None, 101.305052960017, None, None, 98.3005398680408, None, None]","[-0.434529, -0.142731, -0.34799, -0.103177, -0.423028, 0.368105, -0.345916, -0.271703, -0.254285, 0.137729, 0.143524, 0.13466, 0.130153, 0.125741, 0.221113, 0.159332, 0.155221, 0.149579, 0.149873, 0.151005, 0.152286, 0.145037]"
NCC[C@@H]1CCCNC1,"[86.3640636700009, 81.1544839520274, None, None, None, None, None, None, None, 98.1681354690184, None, 89.8310508950224, None, 97.2105567350105, None, None, 97.771549781021, None, 98.0589489030087, None, 90.6330073970308, None, 94.2229863860271, 90.4824052370187, None]","[-0.553911, -0.161337, -0.285942, -0.089876, -0.313335, -0.248426, -0.204238, -0.354595, -0.256885, 0.225249, 0.225713, 0.134746, 0.127582, 0.151948, 0.133967, 0.13853, 0.153102, 0.146051, 0.135658, 0.137767, 0.134635, 0.132492, 0.206409, 0.148171, 0.136525]"
CCC[C@@H]1CNCCO1,"[89.8310508950224, 89.3585366180026, None, None, None, None, None, None, None, None, None, None, 97.1308630920334, None, 98.5145204370356, None, None, 91.5259527040235, None, 93.7761999780137, 91.5661132800292, None, 95.8576473310377, None]","[-0.427493, -0.234175, -0.312666, 0.057641, -0.229424, -0.366953, -0.174062, -0.102062, -0.31113, 0.14081, 0.136908, 0.13201, 0.151982, 0.12276, 0.145393, 0.136183, 0.124418, 0.145004, 0.141325, 0.21013, 0.131572, 0.128469, 0.129649, 0.123711]"
CCCO[C@H](CC)OO,"[90.0669942789974, 85.5200640649916, 84.3999605000017, None, None, 90.8124749710414, None, 42.1585646559984, 99.843584499033, None, None, 97.7847274700234, None, 92.5738927340173, None, None, 97.4559127540331, None, 100.365671987035, None, None, None]","[-0.437534, -0.232895, -0.093687, -0.340258, 0.138486, -0.238081, -0.437939, -0.176254, -0.327271, 0.13848, 0.138273, 0.147745, 0.130986, 0.139122, 0.130652, 0.120795, 0.138275, 0.131883, 0.14963, 0.140166, 0.158456, 0.14568, 0.335291]"
COC[C@H](O)CCO,"[87.528092864987, 88.9186528090074, None, None, None, 90.2063012770024, 97.7182115160129, 95.996954329007, None, None, 95.7459507290343, None, None, 106.391640914016, None, None, 91.7386782550215, None, 108.149293623001]","[-0.246497, -0.336574, -0.111389, 0.095065, -0.523408, -0.339812, -0.043949, -0.4841, 0.143417, 0.130493, 0.132557, 0.123532, 0.137414, 0.128951, 0.333677, 0.132816, 0.154878, 0.109002, 0.124432, 0.339492]"
CC(C)OCCC(C)(C)C,"[85.3945622650588, None, 86.1689083710299, 84.2512408670205, 84.1364067200251, 84.4093731350493, 84.7657982470055, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.435809, 0.02939, -0.409131, -0.293483, -0.148392, -0.261035, -0.020124, -0.442415, -0.466792, -0.427374, 0.145457, 0.150965, 0.141798, 0.108183, 0.142024, 0.129979, 0.144389, 0.128657, 0.135129, 0.152054, 0.159328, 0.152027, 0.147638, 0.142597, 0.150165, 0.148922, 0.154782, 0.14724, 0.148829, 0.145]"
CC(C)NC(C)(C)CO,"[80.3242895450189, None, 80.431593583962, 83.6921303480053, 81.4782785959589, None, 78.806345273999, 98.7441887309908, None, None, None, 91.0484183550164, None, None, None, 93.4034596319917, None, None, None, None, None, None, 93.144298415004, None, 104.007734223006]","[-0.418737, -0.09269, -0.375893, -0.42337, -0.005504, -0.46334, -0.432111, -0.011104, -0.480652, 0.141679, 0.143598, 0.151711, 0.142462, 0.13584, 0.141889, 0.136517, 0.215985, 0.155215, 0.156332, 0.15988, 0.142241, 0.16615, 0.144305, 0.128398, 0.114948, 0.326251]"
CCC[C@H](CC)CN,"[88.5082619229735, None, None, None, None, None, 85.8438587090302, 99.3177319570409, None, None, 96.5002165470205, None, 96.2818434150011, None, None, 96.0822955530055, None, 99.4193884149983, None, None, 89.9684753659965, None, 98.0539288310214, None]","[-0.42575, -0.237533, -0.413953, -0.058712, -0.207771, -0.474183, -0.264742, -0.549642, 0.134503, 0.14111, 0.138673, 0.13007, 0.1413, 0.167088, 0.148173, 0.140023, 0.130137, 0.142694, 0.139934, 0.154595, 0.141189, 0.163288, 0.155658, 0.229571, 0.234281]"
CC(C)CO/C=C\C=O,"[89.0730200230101, None, None, None, 101.593079591003, None, 102.06684888602, None, None, None, None, 95.9040829970274, None, None, None, None, None, 105.741541590016, 113.966929562009, None]","[-0.439097, -0.122966, -0.42594, -0.124333, -0.262861, 0.077431, -0.22948, 0.117595, -0.301867, 0.145061, 0.143139, 0.153403, 0.137072, 0.161733, 0.147201, 0.135433, 0.150037, 0.145907, 0.137013, 0.155123, 0.100397]"
Cc1cc(CCCO)no1,"[111.215302597001, None, None, 106.780068984998, 80.6098061400114, 86.2925276440389, 95.3863880720147, None, None, None, 89.1112980720204, None, None, 119.721814601033, 87.4189062990486, None, 95.4918095840696, None, 89.5474168270251, None, 102.069358922049]","[-0.461442, 0.226582, -0.252547, 0.105913, -0.368338, -0.249694, -0.092456, -0.472148, -0.13015, -0.146608, 0.16365, 0.150678, 0.164455, 0.158483, 0.176175, 0.162455, 0.147715, 0.149304, 0.135416, 0.120173, 0.312386]"
C#CC[C@H](O)/C=C/CC,"[None, 126.15691939598, None, None, None, None, 99.7274953339694, 75.8463853210172, 131.781282563012, 90.4554223500155, None, None, 105.666868018991, 108.725346885009, 106.460666903984, 83.6011415429854, None, 100.427167868986, None, None]","[-0.111719, -0.134021, -0.351036, 0.042345, -0.456927, -0.166918, -0.112195, -0.256176, -0.416961, 0.208673, 0.173653, 0.163671, 0.123979, 0.3192, 0.148178, 0.136695, 0.140536, 0.132144, 0.140616, 0.138143, 0.138123]"
CCCc1cccnc1N,"[88.048297826029, 76.1984178699845, 102.469082155003, None, None, None, None, None, 106.574873542017, None, 99.9257881780395, None, None, 95.601623659042, None, 87.0587161330306, None, 110.145399752027, 113.224586415028, 106.054668581046, 95.0349830320459, None]","[-0.416544, -0.230674, -0.512875, 0.068941, -0.120006, -0.190447, -0.071791, -0.281878, 0.325271, -0.525582, 0.145361, 0.139449, 0.135549, 0.144172, 0.13472, 0.157947, 0.191492, 0.142736, 0.136078, 0.136725, 0.243501, 0.247855]"
C[C@H](N)C(=O)NCCN,"[None, None, None, None, 100.126591057961, 101.384119093925, 76.1532372219915, 88.9443806780138, 100.718959553963, None, None, None, 99.678549631986, None, 108.535211658026, 90.2753272670065, None, 88.6136834350283, None, 99.9226506330118, None]","[-0.455918, -0.027166, -0.601373, 0.323074, -0.402382, -0.374645, -0.147953, -0.167425, -0.565498, 0.143113, 0.171319, 0.139851, 0.147035, 0.246711, 0.240081, 0.28114, 0.157774, 0.143627, 0.162381, 0.128004, 0.226549, 0.231701]"
CCCCC/N=C/N(C)C,"[89.1012579280101, 87.285246881958, 88.8653145439994, 76.3396073949847, 81.093615578967, None, None, 82.7571419379761, None, 100.023679582006, None, None, 97.0191664899944, None, 97.2400496580074, None, 98.8533752970005, None, 85.3449890540056, None, None, 90.5093881239862, None, None, None, None, None]","[-0.423213, -0.229341, -0.309745, -0.198098, -0.226329, -0.303511, 0.075538, -0.149297, -0.33167, -0.321082, 0.13952, 0.133629, 0.132445, 0.129426, 0.126158, 0.145993, 0.122791, 0.125782, 0.135371, 0.133472, 0.123403, 0.095668, 0.146622, 0.166773, 0.132651, 0.146836, 0.143964, 0.136246]"
C=CCO[C@H](C)C(=O)O,"[None, 96.6721540130144, 71.8466429549854, None, None, None, None, 108.179414054997, 109.851725540019, None, 106.466314485041, 80.6173362480281, None, None, 101.151313255013, None, None, None]","[-0.299273, -0.10286, -0.098934, -0.363303, -0.004755, -0.424276, 0.328748, -0.317042, -0.378655, 0.138892, 0.132977, 0.147752, 0.130605, 0.138311, 0.144106, 0.155806, 0.136756, 0.176479, 0.358666]"
C[C@]1(O)CCC(=O)N(O)C1,"[None, None, None, None, None, None, None, 73.7649379680289, None, None, 101.288737726023, None, None, 105.519403404042, 98.4605546630292, None, 91.8842603430106, None, 81.1582490059822, 89.0410170639839, None]","[-0.438218, 0.127424, -0.452848, -0.311223, -0.272556, 0.273472, -0.451142, 0.049456, -0.417593, -0.232641, 0.167465, 0.146293, 0.149303, 0.318708, 0.159235, 0.162927, 0.165952, 0.17793, 0.357097, 0.161685, 0.15927]"
C=C=C[C@H](N)C(=O)O,"[None, None, None, None, None, None, 113.127950028987, None, None, None, None, 103.054548051987, None, None]","[-0.357681, 0.024764, -0.203161, -0.047032, -0.61469, 0.34706, -0.318546, -0.382683, 0.155207, 0.159113, 0.193106, 0.165511, 0.257077, 0.256478, 0.365478]"
CO/C(N)=N\C(C)=O,"[76.0107926789945, 96.5140217449856, None, None, None, 85.6261130859736, None, 100.786103017008, None, None, 104.142648657987, None, 95.9875416939951, None, None]","[-0.270155, -0.272959, 0.458151, -0.493924, -0.370077, 0.277273, -0.415943, -0.371162, 0.148341, 0.150736, 0.187843, 0.270532, 0.264941, 0.151219, 0.146901, 0.138283]"
OCC1=CC[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, 79.9339789470413, None, 117.245664087042, 83.0382659700154, None, None, None]","[-0.464854, -0.065097, 0.197399, -0.290648, -0.276479, 0.174614, -0.444653, -0.322303, 0.327216, 0.131282, 0.126164, 0.1516, 0.16139, 0.140672, 0.131689, 0.322008]"
NCC[C@@H]1CCCO1,"[86.6985259670126, 82.2262693239966, None, None, None, None, None, None, 98.7743091630218, None, 90.700150860004, None, 98.456789609003, None, None, 96.6934893189962, None, 96.2736857980217, None, 92.0110171610116, None]","[-0.555335, -0.158002, -0.256583, 0.030357, -0.285969, -0.302145, -0.047413, -0.329823, 0.226081, 0.226084, 0.120183, 0.147464, 0.141492, 0.12889, 0.114808, 0.146416, 0.14298, 0.145178, 0.140204, 0.112487, 0.112646]"
CCC1(C=O)COC1,"[89.924549735929, 80.5652530009812, 83.9293287500128, None, None, None, None, None, 100.600987862011, None, None, 97.4508926820101, None, 88.5070069050123, None, None, None, None]","[-0.43402, -0.283699, -0.005844, 0.055253, -0.26619, -0.033284, -0.316271, -0.07233, 0.167851, 0.145712, 0.131251, 0.140154, 0.157531, 0.128484, 0.122586, 0.113881, 0.131021, 0.117914]"
C/C=C(\OCC)C(N)=O,"[100.750962513025, None, 99.6735295600343, None, 88.5565801159942, 97.4935632940451, 103.213935338013, None, 83.8232797290309, None, None, 110.763496117036, 94.4620673150299, None, 101.220966754015, None, None, 113.813817366039, None]","[-0.463609, -0.063988, 0.054792, -0.357812, -0.138583, -0.383321, 0.328056, -0.500863, -0.371904, 0.1585, 0.154379, 0.161083, 0.174586, 0.147648, 0.154327, 0.14021, 0.145475, 0.132563, 0.255359, 0.273101]"
CCCN1CCCC(=O)C1,"[88.8232714410342, 80.8846550819596, 81.3609344129699, None, None, None, None, None, None, None, 100.551414651029, None, None, 96.7349049129987, None, 92.0637279170212, None, 90.9216615370154, None, 96.6677614499898, None, 88.5007318150282, None, 73.5817053400278, None]","[-0.398064, -0.29812, -0.234825, -0.175222, -0.277531, -0.260985, -0.291002, 0.238234, -0.281084, -0.273842, 0.141459, 0.138765, 0.137534, 0.1491, 0.14305, 0.14503, 0.155003, 0.164577, 0.154111, 0.15459, 0.144375, 0.156512, 0.159488, 0.152282, 0.156566]"
C=C(C)C(=O)NC1CC1,"[None, None, 95.1247168189977, None, 91.2893818109788, None, None, None, None, 108.48501093801, None, 88.6218410520078, None, None, 99.6377615470176, 100.722724608025, None, None, None, None]","[-0.314959, 0.004067, -0.431457, 0.360535, -0.371936, -0.395995, -0.01432, -0.29102, -0.217945, 0.128578, 0.137586, 0.131599, 0.153611, 0.173331, 0.24701, 0.138116, 0.139838, 0.140387, 0.143105, 0.139869]"
C=CC(C)(CO)CO,"[None, 97.1929864829836, 75.8068522539743, 71.1450878929732, None, None, None, 108.225222211988, None, 104.578139903993, 99.8341718639854, None, None, None, None, None, None, None, None]","[-0.303164, -0.095711, -0.056658, -0.552821, -0.034143, -0.481809, -0.078368, -0.505501, 0.130754, 0.132434, 0.150093, 0.167888, 0.15786, 0.176071, 0.121061, 0.133252, 0.341226, 0.136368, 0.13919, 0.321977]"
O=C[C@H](O)CCC(=O)O,"[None, None, None, None, 87.5393880269941, 96.3703221839917, None, 112.573232072997, 90.9611946040226, None, 111.298761294004, 99.5392426340167, None, 92.5613425540133, None, 114.199735400992]","[-0.297664, 0.131376, -0.02514, -0.484281, -0.257525, -0.34478, 0.352104, -0.338405, -0.403671, 0.119033, 0.171078, 0.337462, 0.170091, 0.152748, 0.203941, 0.177763, 0.335871]"
C[C@H](O)[C@H](C)C=O,"[None, None, None, None, None, None, 99.88374507511, None, None, None, 103.661349255132, None, 100.020542037121, None, None, 87.9466413681073]","[-0.452139, 0.043706, -0.476257, -0.099872, -0.457101, 0.089724, -0.268949, 0.172184, 0.138143, 0.145048, 0.12441, 0.315164, 0.14745, 0.144726, 0.15426, 0.168125, 0.111378]"
Cc1cccc(=O)n1N,"[107.005344716036, None, None, None, None, None, None, None, None, 88.337579475012, None, None, 114.603223688008, 109.657825259045, 114.389243119013, 84.3039516230301, None]","[-0.387542, 0.14766, -0.229794, -0.068723, -0.269548, 0.257928, -0.405046, -0.022097, -0.453932, 0.159339, 0.137654, 0.159103, 0.149624, 0.148978, 0.153919, 0.261275, 0.261204]"
Nc1ccnc(CO)c1,"[108.803785510025, None, None, None, None, 98.0250634170229, 88.5295972290266, None, None, 99.0566882130222, None, 113.607994414024, 106.719828121008, 79.2079510340195, None, 103.971338701027, 113.210153708029]","[-0.533148, 0.308073, -0.216482, -0.101701, -0.344342, 0.194853, -0.08598, -0.488023, -0.248596, 0.247457, 0.248234, 0.139803, 0.140532, 0.124334, 0.125323, 0.340215, 0.149449]"
CC(C)OCOCOCO,"[85.0023691399076, None, 83.517682845875, 88.263533412878, 86.6081646709197, 87.2952870258257, None, 89.7463371799152, 98.1317399468606, None, None, None, 91.9426186799346, None, None, None, 95.9938167839079, None, 95.028707941919, None, 95.4202735579292, None, 105.331778212874]","[-0.378772, -0.08509, -0.393857, -0.297093, 0.07082, -0.310011, -0.011517, -0.309738, 0.036761, -0.465551, 0.141047, 0.127053, 0.144941, 0.148962, 0.142545, 0.17068, 0.133104, 0.116712, 0.127461, 0.182351, 0.126011, 0.12872, 0.139038, 0.315423]"
CC[C@H](O)[C@@H]1CCCN1,"[89.8843891600304, None, None, None, None, None, None, None, None, 99.9759888980198, None, None, 97.5155261090253, None, None, 106.906198294037, None, 96.3985600890275, None, 96.4638210250054, None, 90.6913657340261, None, 92.9296903370108]","[-0.426581, -0.271054, 0.048942, -0.483147, -0.072813, -0.237533, -0.304804, -0.147993, -0.45214, 0.136184, 0.129555, 0.156087, 0.133915, 0.123711, 0.13971, 0.324163, 0.140619, 0.141753, 0.149768, 0.135832, 0.152103, 0.130837, 0.129913, 0.222972]"
COC1CCC(CO)CC1,"[84.0786758920281, 85.7371821790142, None, None, None, 85.0462947700107, 95.0713785540253, None, None, None, 94.3899037800694, None, None, 94.3171127360391, None, None, None, None, 96.638896036027, 93.316863390032, None, 101.863535970034, None, None, None, None]","[-0.263307, -0.300436, 0.033964, -0.289508, -0.344081, -0.087975, -0.116633, -0.471935, -0.339001, -0.282419, 0.142332, 0.123823, 0.130602, 0.126848, 0.143828, 0.159184, 0.179132, 0.137842, 0.138484, 0.126432, 0.125817, 0.312921, 0.137684, 0.176272, 0.152837, 0.147294]"
CCc1c(C)cc[nH]c1=O,"[None, 104.750704878985, None, 101.383491585033, None, None, None, None, None, None, None, None, None, 86.5862018560108, None, 89.6867238250301, None, None, 114.502822248012, 111.71228972503, 95.4535315350592]","[-0.407734, -0.334106, -0.020452, 0.126745, -0.515055, -0.223863, -0.009249, -0.260352, 0.267693, -0.398132, 0.123237, 0.169523, 0.13801, 0.146592, 0.161631, 0.179624, 0.141062, 0.167236, 0.136706, 0.160499, 0.250386]"
OCC#CC1CC1,"[81.4192927500009, 117.565693677019, None, 133.634316640006, None, None, None, None, None, None, 97.4778755690133, None, None, None, None]","[-0.453557, -0.075361, -0.076025, -0.017443, -0.202074, -0.242196, -0.238393, 0.313214, 0.141157, 0.13712, 0.142184, 0.144039, 0.140515, 0.146115, 0.140706]"
O=CC#CC1CC1,"[None, 114.035328043015, None, 136.154392783993, None, None, None, 85.7076892560173, 95.26904388899, None, None, None, None]","[-0.26096, 0.017128, 0.066044, -0.010124, -0.201214, -0.236137, -0.236127, 0.110436, 0.152126, 0.152053, 0.147352, 0.147353, 0.152069]"
O=C(O)NCCO,"[None, 113.409074060991, 105.375076334014, None, None, None, 113.939946675042, 109.812192473012, None, None, 91.4625742950052, None, None]","[-0.462345, 0.513903, -0.443313, -0.373979, -0.204196, -0.054967, -0.479822, 0.348351, 0.256122, 0.13529, 0.173372, 0.116687, 0.123958, 0.350937]"
CN=c1ccn(C)cc1,"[77.2934210750021, None, None, None, None, 63.4505725349956, None, None, None, 79.4282066930341, None, None, 114.401165790054, 110.427778802027, 90.6474401040301, None, None, None, None]","[-0.37677, -0.222257, 0.159546, -0.348636, -0.030367, -0.088872, -0.332601, -0.027983, -0.23967, 0.137697, 0.14237, 0.137504, 0.156479, 0.156066, 0.164559, 0.14867, 0.155506, 0.160385, 0.148374]"
CC1(CC=O)CC1,"[97.0323441789968, 87.8650651979923, None, None, None, None, None, 98.3519956060179, None, None, 87.1992781489967, None, 87.7985492440175, None, None, None, None]","[-0.428795, -0.059762, -0.245622, 0.09781, -0.264216, -0.249799, -0.270184, 0.156955, 0.134726, 0.1539, 0.152492, 0.155222, 0.102679, 0.137536, 0.141866, 0.142515, 0.142677]"
CC[C@]1(C)CCN1,"[None, None, None, None, None, None, None, None, None, None, 97.5092510190055, None, 100.595967790024, None, None, 100.47423104401, None, 93.1198255639944, None, 93.4637004960179]","[-0.446839, -0.234864, 0.105719, -0.492383, -0.295105, -0.162197, -0.351656, 0.140256, 0.145754, 0.141217, 0.131364, 0.142111, 0.152429, 0.154164, 0.148556, 0.138023, 0.138093, 0.128834, 0.111698, 0.204829]"
CC(=O)[C@H](C)C(=O)NO,"[None, None, None, None, None, None, 81.1927620010021, 75.22138635699, 94.6672627580112, None, None, None, 100.862659114993, None, None, 86.0735270029854, 77.3844098799864]","[-0.461919, 0.304168, -0.342527, -0.238304, -0.426982, 0.334175, -0.433354, -0.144226, -0.395221, 0.156185, 0.164743, 0.177016, 0.167949, 0.177396, 0.169656, 0.143884, 0.294496, 0.352867]"
CC(C)(CN)C(N)=O,"[80.2910315679959, None, 71.7223961730137, None, 83.9506640560303, 99.7111801000463, None, None, None, None, None, None, None, 87.9271885890138, None, 95.5953485690222, None, 111.054032784015, None]","[-0.447261, 0.109695, -0.616503, -0.255486, -0.561974, 0.325124, -0.489615, -0.375907, 0.167419, 0.1433, 0.166586, 0.176229, 0.161524, 0.17566, 0.183316, 0.146944, 0.235427, 0.23977, 0.260198, 0.255554]"
Cc1cccn1CCO,"[110.371930500954, None, None, None, None, None, 81.3672095029897, 97.2155768069265, None, 87.1133094159998, None, None, 117.386853612007, 117.280177081991, 117.509845376017, 94.9985875099951, None, 95.7867388140027, None, 104.805925670989]","[-0.489104, 0.116893, -0.217014, -0.18771, -0.216924, -0.062176, -0.284688, -0.032132, -0.466095, 0.146299, 0.165936, 0.15388, 0.134866, 0.137228, 0.184414, 0.159252, 0.169082, 0.12849, 0.126548, 0.332955]"
CCC(=O)C(=O)C(C)C,"[82.994967848982, None, None, 74.160896147028, None, None, 76.7801187129783, None, 100.356886861021, None, None, 87.1591175730268, None, 84.7526205580387, None, None, None, None, None, None]","[-0.408703, -0.280848, 0.173211, -0.280501, 0.201507, -0.271715, -0.11538, -0.452776, -0.414122, 0.144458, 0.146985, 0.149101, 0.169279, 0.163682, 0.157112, 0.170234, 0.150687, 0.150535, 0.150272, 0.152065, 0.144915]"
C/C=C/C(=O)/C=C/C,"[101.631357640014, None, 95.5984861139786, None, None, None, None, 83.5747861650162, None, None, 105.041869054999, None, None, None, None, None, None]","[-0.425683, -0.035664, -0.270409, 0.333712, -0.349614, -0.270435, -0.035625, -0.425687, 0.153123, 0.137125, 0.153129, 0.163815, 0.132521, 0.132509, 0.163811, 0.153135, 0.153116, 0.137121]"
C#CCCCn1cccc1,"[None, 126.52401216098, 80.8331993439825, 85.1950144029919, 84.2901464249936, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.169519, -0.073999, -0.358355, -0.23278, -0.319685, -0.010846, -0.146284, -0.209329, -0.215274, -0.131725, 0.203255, 0.166243, 0.211025, 0.155894, 0.153799, 0.196832, 0.169179, 0.181968, 0.135008, 0.134379, 0.160214]"
C=C(C#N)C[C@H](C)O,"[None, None, None, 97.1685136320097, None, None, None, 111.739900121032, None, 87.2312811080229, None, None, 100.953647920013, None, None, 104.905699602022]","[-0.255888, 0.139365, -0.224816, 0.027839, -0.332794, 0.037318, -0.443454, -0.462973, 0.136936, 0.150476, 0.160136, 0.170753, 0.14806, 0.139572, 0.150545, 0.142917, 0.316008]"
C[C@@H]1[C@H](C(N)=O)C1(C)C,"[None, None, None, 99.8730774220299, None, None, 95.1636223770064, None, None, 97.0386192690166, None, None, None, None, 111.582395362037, None, None, None, None, None, None, None]","[-0.460294, -0.071076, -0.237123, 0.428844, -0.518332, -0.410723, 0.024177, -0.420799, -0.444388, 0.141885, 0.170816, 0.142528, 0.137623, 0.122645, 0.256108, 0.250567, 0.127614, 0.148765, 0.148617, 0.173746, 0.144018, 0.144781]"
COCCN(N=O)C(N)=O,"[89.2995507719732, 85.5621071679925, None, None, 48.3834539359768, None, 76.8416145950371, None, None, None, None, None, None, None, None, None, None, None]","[-0.248345, -0.305945, -0.094088, -0.215161, -0.026611, 0.071361, -0.319594, 0.406195, -0.505563, -0.365137, 0.142731, 0.129316, 0.129825, 0.141237, 0.136667, 0.180163, 0.186458, 0.286615, 0.269874]"
CO/N=C1/C=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 96.4393481739958, None, None, 114.746923249002, 114.03344551602, None, None, 89.0033665240076, None]","[-0.223602, -0.216416, -0.086773, 0.131052, -0.141844, -0.21038, 0.102694, -0.457075, -0.387434, 0.133475, 0.133975, 0.132934, 0.157463, 0.154535, 0.129472, 0.309296, 0.1762, 0.16243]"
CN/N=C(\C)C(C)=O,"[75.621737098978, 66.0490873040339, None, None, 90.9160139560297, None, None, 89.6139327810355, None, None, 86.3866539940152, 86.8083400420207, None, None, 94.8919109800147, None, None]","[-0.292258, -0.235865, -0.107018, 0.095989, -0.572975, 0.240738, -0.438901, -0.324792, 0.155166, 0.139811, 0.13781, 0.2281, 0.183033, 0.155044, 0.173608, 0.153176, 0.153619, 0.155716]"
C[C@@H]1N=C(N)CNC1=O,"[None, None, None, 103.444231141002, None, None, None, None, None, 101.156960835999, None, None, None, 97.8073177940377, None, 81.8409787980063, None, 107.496056753974]","[-0.399344, -0.060494, -0.245947, 0.230419, -0.527231, -0.19232, -0.342343, 0.284441, -0.371032, 0.142456, 0.133239, 0.157163, 0.148483, 0.242009, 0.254019, 0.164644, 0.139616, 0.242224]"
CC(O)(O)n1ccnc1,"[None, None, None, 84.7532480670015, None, None, None, None, None, 102.524930456041, None, None, None, None, 119.059792606028, 115.445340766022, None]","[-0.398864, 0.274561, -0.442534, -0.433757, -0.06988, -0.14774, -0.115379, -0.279017, 0.000679, 0.149075, 0.159495, 0.155968, 0.329766, 0.326776, 0.176994, 0.139467, 0.174393]"
C=C[C@H](CC(C)=O)OC,"[None, None, None, 84.7727008460237, 85.5476744609933, None, None, 87.9234235349876, 109.674768002038, None, 106.894903132029, None, 91.5648582620323, None, 94.8793608000464, None, None, 95.916005668033, None, None]","[-0.269158, -0.151754, -0.034185, -0.3122, 0.279346, -0.470619, -0.301805, -0.317845, -0.242718, 0.136711, 0.135006, 0.158299, 0.172584, 0.167996, 0.162123, 0.154792, 0.168687, 0.150323, 0.140967, 0.140504, 0.132946]"
C=C/C=C(\C#N)N(C)C,"[None, 117.437054331987, None, None, None, 91.9790142020211, 69.0586204679975, None, 110.286589277027, None, None, 108.965682832009, None, None, None, None, None, None]","[-0.32263, -0.118534, -0.155441, 0.240284, -0.294048, 0.041337, -0.180454, -0.334742, -0.395914, 0.137717, 0.119075, 0.149761, 0.163467, 0.14497, 0.146529, 0.173636, 0.170199, 0.163271, 0.151521]"
CCc1c(C)[nH][nH]c1=O,"[77.8625717379919, 111.000067009973, None, 109.383603826024, None, None, None, None, None, 100.308568668, None, None, 87.0103979400099, None, 89.9942032350028, None, None, 72.3285698670171, 80.4560664350072]","[-0.412553, -0.289474, -0.091729, 0.175366, -0.461223, -0.240407, -0.267615, 0.270774, -0.369181, 0.136084, 0.127747, 0.173036, 0.125399, 0.157454, 0.152457, 0.169723, 0.148789, 0.242602, 0.252749]"
CCn1cccc(N)c1=O,"[None, 73.4172979819435, None, None, None, None, 112.133975772964, None, None, None, None, None, None, None, None, 112.740149466967, 113.997677502967, 111.409202877939, 87.5682534409926, None]","[-0.410288, -0.200364, -0.076987, -0.075421, -0.221488, -0.166251, 0.123775, -0.532539, 0.294442, -0.45719, 0.141373, 0.135211, 0.175219, 0.170515, 0.142478, 0.160611, 0.143261, 0.142513, 0.238811, 0.272317]"
COCCOCON,"[84.2230029620204, 85.4874335970027, 83.6645199520037, 82.0348790789805, None, 58.5371770649876, 54.0661754400042, 95.4817694400236, None, None, 94.9690945869982, None, 97.668010795997, None, 94.7682917069701, None, 82.771574645011, None]","[-0.24598, -0.310353, -0.076688, -0.082025, -0.30754, 0.062577, -0.274295, -0.401093, 0.127391, 0.139221, 0.126513, 0.118361, 0.123657, 0.115978, 0.143843, 0.12147, 0.12513, 0.247189, 0.246644]"
C/C=C(C)/C=C/C(C)C,"[101.360901260983, None, 98.5640936479818, 111.988393685011, None, 97.2689150720059, 69.7137398639843, None, 80.6035310499916, None, None, 106.534712966011, 90.2069287860008, None, None, 107.38310513401, 106.140637314008, 77.8569241570062, None, None, None, None, None, None]","[-0.451167, -0.090691, 0.107856, -0.527068, -0.131136, -0.195261, -0.140289, -0.411816, -0.411833, 0.148407, 0.148419, 0.125959, 0.126043, 0.12427, 0.164475, 0.164406, 0.125689, 0.160691, 0.118159, 0.139969, 0.145635, 0.13684, 0.136832, 0.145633, 0.139979]"
O=Cc1cccn1CO,"[None, None, None, None, None, None, 90.1535905210285, 95.9800115860141, None, 92.0756505880268, 117.517375484034, 118.224578127032, 117.540593317047, None, None, 112.436435111057]","[-0.388322, 0.12158, 0.055282, -0.175894, -0.236168, -0.076765, -0.046974, -0.033085, -0.465307, 0.110525, 0.155851, 0.148303, 0.17755, 0.127304, 0.172266, 0.353853]"
COC(=O)[C@@]1(N)C[C@@H]1CO,"[93.1229631090935, 100.373829604121, None, None, None, None, None, None, 95.5420103041212, None, 98.3476030431717, None, None, 95.2778290151461, None, 108.547761838172, None, None, 90.076406914152, None, 109.812192473119]","[-0.250365, -0.278709, 0.324481, -0.346393, 0.052715, -0.621479, -0.237113, -0.121267, -0.069245, -0.485687, 0.14489, 0.15253, 0.152159, 0.250925, 0.257818, 0.157243, 0.16355, 0.15703, 0.127345, 0.122111, 0.347461]"
CC(C)OC(=O)CN(C)C,"[88.8998275389836, None, None, 99.5687355570136, None, 83.5785512190424, 75.1693031100502, 81.8849044280024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.435695, 0.014039, -0.395892, -0.273018, 0.406965, -0.356848, -0.344878, -0.181864, -0.35992, -0.358693, 0.142669, 0.144131, 0.169694, 0.14155, 0.146064, 0.145262, 0.139507, 0.187774, 0.186679, 0.167103, 0.135521, 0.13846, 0.13826, 0.135619, 0.16751]"
COCC(C)(C)CCC=O,"[86.6797006970244, 87.7853715550151, 85.0387646619584, 88.5772879130132, None, 87.49295236104, 83.7856291889833, 85.3769920128891, None, 96.2134449340311, None, None, 94.2531068179154, None, None, None, None, None, None, None, 97.7966501410289, None, 89.1050229820006, None, 91.2636539420081]","[-0.269935, -0.32357, -0.191598, -0.002356, -0.444318, -0.449378, -0.330278, -0.25883, 0.109025, -0.290498, 0.127903, 0.16497, 0.140287, 0.149454, 0.193394, 0.154558, 0.147596, 0.153617, 0.149003, 0.144846, 0.167028, 0.159562, 0.180637, 0.159127, 0.154576, 0.105178]"
CCCOC(CC)CC,"[90.1799458990333, 84.7545030849983, 85.1065356340013, 86.5272160099814, 83.8195146750047, None, None, None, 99.6867072490367, None, None, 98.2114335900161, None, 92.1942497890127, None, 94.7036582799906, None, None, None, None, None, None, None, None, None, None]","[-0.438032, -0.228297, -0.11782, -0.311799, 0.029411, -0.277355, -0.426693, -0.291417, -0.442354, 0.13637, 0.144999, 0.135404, 0.135516, 0.133886, 0.125307, 0.120347, 0.135346, 0.129211, 0.146849, 0.155557, 0.137844, 0.127103, 0.155, 0.147748, 0.152141, 0.143072, 0.142657]"
C/C=N/CCC(C)C,"[None, None, 75.5100404969747, 77.3053437460077, 87.0536960609719, 87.7106979839896, None, 90.5257033580164, None, None, 95.5495404119952, 84.4269433870049, None, 98.9249113229983, None, 94.6365148170175, None, None, None, None, None, None]","[-0.413129, -0.020878, -0.186422, -0.23383, -0.236353, -0.123315, -0.43843, -0.429176, 0.145276, 0.142018, 0.144448, 0.092654, 0.146684, 0.142822, 0.142251, 0.138895, 0.144417, 0.133022, 0.143049, 0.145289, 0.141057, 0.137353, 0.142299]"
CCOC1=NC[C@@H](C)N1,"[90.5294684120069, 70.1153456239691, 110.304787038017, None, None, None, None, None, None, 101.389139166019, None, None, 96.4694686060268, None, None, None, None, 100.811203377016, None, None, 93.4925659100164]","[-0.40219, -0.083709, -0.289351, 0.370734, -0.346467, -0.154444, 0.011061, -0.481684, -0.375433, 0.140105, 0.137566, 0.143518, 0.138372, 0.136379, 0.123299, 0.130419, 0.125454, 0.139795, 0.159148, 0.144641, 0.232787]"
CNC[C@@H]1CNCCO1,"[85.0036241579757, 85.1724240789776, None, None, None, None, None, None, None, 91.2818517029978, None, None, 96.5228068709991, 90.2157139120143, None, None, 91.1983930059945, None, 94.4928152559879, 91.4305713360147, None, 95.9166331769958, None]","[-0.330289, -0.37357, -0.178617, 0.044872, -0.232779, -0.365153, -0.17292, -0.111325, -0.333283, 0.137289, 0.138209, 0.122435, 0.225694, 0.140683, 0.13219, 0.126149, 0.133381, 0.169753, 0.210291, 0.132029, 0.129055, 0.130066, 0.12584]"
COC(C#CC=O)OC,"[None, 69.1069386609112, 117.014113265985, None, 114.595693580027, None, None, None, None, None, None, 72.9598439210284, 86.9470195310272, None, None, None]","[-0.245287, -0.286127, 0.020208, 0.035755, 0.093555, 0.02574, -0.248432, -0.280949, -0.24689, 0.158678, 0.146582, 0.124861, 0.15812, 0.120854, 0.119215, 0.157195, 0.146921]"
CCc1cc2n(c1)CCC2,"[77.9805434299794, 105.947992050995, None, None, None, None, None, None, None, None, None, 99.9929316410127, None, None, 86.7976723890119, None, 117.356105671013, 118.14551199291, 91.4933222359989, None, 96.4769987140078, None, 86.0503091700083, None]","[-0.397063, -0.336201, 0.052822, -0.297328, 0.09786, -0.039719, -0.165775, -0.180392, -0.289586, -0.269115, 0.130161, 0.135464, 0.135825, 0.127558, 0.141655, 0.137599, 0.153308, 0.139387, 0.142298, 0.144768, 0.144971, 0.147691, 0.143811]"
CO/C=C/CCCO,"[62.279640741027, 100.591575226999, None, None, 74.2882804740274, 85.8695865780009, 94.6923631179478, 97.7213490610407, None, None, 108.32562365202, 111.148786643026, 82.3316908360158, None, 96.8698193480147, None, 92.7320250020104, None, None]","[-0.283245, -0.272517, 0.071741, -0.238724, -0.349238, -0.221364, -0.094679, -0.472113, 0.150509, 0.144504, 0.148149, 0.135891, 0.151519, 0.152159, 0.150299, 0.139057, 0.141854, 0.128727, 0.107426, 0.310044]"
CC1(C)COCCN1N,"[None, None, None, None, None, None, None, 65.794318650035, None, None, None, None, None, None, None, 96.3973050710306, None, 95.3443449690139, None, 90.9109938840424, None, 79.5066453180144, None]","[-0.441252, 0.146576, -0.528116, -0.137997, -0.307046, -0.106334, -0.252531, -0.124906, -0.492473, 0.136557, 0.1448, 0.168253, 0.161956, 0.165838, 0.149849, 0.1486, 0.141824, 0.130136, 0.133942, 0.137208, 0.148515, 0.248844, 0.227755]"
CN(C)/C=C/C=C\C=N,"[64.8147771009756, None, 100.560827286041, None, 117.934668968979, None, 108.10348546601, None, None, None, None, None, None, None, 105.672515600012, 107.380595098016, None, 110.725218068025, 93.0758999339983, 89.2600177050373]","[-0.380102, -0.14134, -0.323823, -7.4e-05, -0.197416, -0.148727, -0.107218, -0.111141, -0.33098, 0.168646, 0.147364, 0.1599, 0.143852, 0.147651, 0.149059, 0.134514, 0.130487, 0.123822, 0.141961, 0.085922, 0.207644]"
CN(N=O)C(=O)NCCO,"[79.3309427978873, 47.8795642088935, None, 78.5534591468528, None, None, None, 82.2350544499031, None, 93.0344843398888, None, None, 112.193589127885, None, None, 91.4707319119133, None, 103.688959650884]","[-0.352791, -0.003578, 0.06787, -0.315895, 0.480892, -0.471298, -0.358025, -0.228894, -0.052726, -0.477097, 0.191935, 0.166566, 0.167171, 0.273738, 0.141106, 0.178235, 0.127166, 0.117201, 0.348424]"
CNC(=O)N(CCO)N=O,"[104.982883209041, None, None, 78.202681616025, 80.687617256029, 81.0227070619677, None, 47.5538870380024, None, 94.2694220520525, None, None, 113.783696934008, 93.1562210860095, None, 91.6138039640514, None, 109.890003588994]","[-0.294556, -0.362036, 0.450438, -0.435714, 0.012315, -0.343977, -0.01658, -0.475243, 0.07521, -0.324483, 0.142443, 0.161432, 0.162519, 0.273971, 0.204848, 0.173481, 0.120564, 0.140576, 0.334793]"
Cc1[nH]cc2c1CCCC2,"[110.224465886005, None, None, None, None, None, None, None, None, None, None, 85.1241058860282, None, None, 88.8333115850089, 117.621541978021, None, None, 97.201771608997, None, 97.4144971600307, None, 86.5673765860227, None]","[-0.48328, 0.15686, -0.293512, -0.111913, -0.01616, -0.024427, -0.335316, -0.275986, -0.278731, -0.304505, 0.146546, 0.146948, 0.153911, 0.233712, 0.146524, 0.138598, 0.152775, 0.139707, 0.142733, 0.142827, 0.139166, 0.145711, 0.137813]"
NC1(CC(=O)O)CC1,"[96.9582981170054, 86.1224727049688, None, None, 112.504206082992, None, None, None, 95.7070451709899, None, 92.5600875360165, None, None, None, None, None, None]","[-0.600467, 0.0105, -0.322382, 0.338848, -0.318293, -0.387015, -0.260524, -0.245037, 0.254499, 0.24819, 0.150731, 0.162229, 0.371402, 0.146109, 0.164702, 0.144765, 0.141742]"
CC(=O)c1coc(C#N)c1,"[None, None, 104.534841782995, None, None, None, None, None, None, None, 95.4265486480203, None, None, None, 119.663456264002]","[-0.513252, 0.260426, -0.28799, 0.021525, -0.024455, -0.207688, 0.302472, -0.2548, 0.048794, -0.232219, 0.169088, 0.168204, 0.168284, 0.189512, 0.192099]"
COCOCC(=N)N,"[85.7290245619634, None, None, 81.0854579619876, 92.9121200850194, None, 104.247442661008, None, None, None, 96.5736351000135, None, 86.7223713090237, None, 96.0164071080292, 104.169631545026, None]","[-0.254039, -0.316553, 0.046653, -0.329608, -0.204038, 0.217392, -0.396634, -0.528282, 0.14224, 0.127922, 0.146754, 0.130535, 0.157386, 0.167502, 0.168469, 0.224527, 0.244489, 0.255285]"
C[C@@]12CCCO[C@]1(C)OO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.8417019720378, None, None, 93.9424898630576, None, 95.3895256170425, None, 92.8487416760011, None, 103.040742854058, None, None]","[-0.463408, 0.146413, -0.344529, -0.280107, -0.127473, -0.283785, 0.32912, -0.500953, -0.181935, -0.181008, 0.16642, 0.153276, 0.158977, 0.18591, 0.14519, 0.146476, 0.146233, 0.148077, 0.154798, 0.153908, 0.169274, 0.159128]"
COc1n[nH]c(=O)n1N,"[56.777641829007, 111.12682382801, None, None, None, None, None, 57.8538197640008, None, 99.1426569460192, None, None, 91.1902353890151, 85.9825381980368, None]","[-0.251135, -0.262774, 0.387192, -0.268414, -0.225969, 0.285975, -0.380739, -0.08555, -0.43703, 0.15257, 0.152791, 0.152832, 0.262059, 0.259151, 0.25904]"
O=CNC(=O)C(=O)O,"[None, 103.849601955049, None, None, 86.5849468380496, None, None, 92.2306453110279, None, None]","[-0.246239, 0.186766, -0.320593, 0.262403, -0.295224, 0.305461, -0.302397, -0.354587, 0.113082, 0.285736, 0.365592]"
CCCNCC(C)=O,"[89.5442792819973, 80.2584011000069, 84.1702922060109, 78.6532330780289, 76.6345366249892, 84.8404718179596, None, 100.168634161033, None, None, 97.4082220700109, None, 90.1648856830356, None, 94.2010235710112, 72.3737505150457, None, 95.1008714770222, None, None]","[-0.435872, -0.242085, -0.176092, -0.335595, -0.292767, 0.27027, -0.457598, -0.305669, 0.134211, 0.142821, 0.138691, 0.128527, 0.137413, 0.13691, 0.126078, 0.216915, 0.17614, 0.166487, 0.150535, 0.158776, 0.161906]"
C[C@@H]1C[C@H](O)C[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.3497349160314, None, None, None, 95.9222807580172, None, None, None, 99.569363066012, None, None, 100.06070261302, None]","[-0.505383, -0.102607, -0.351905, 0.126792, -0.488564, -0.365965, 0.05517, -0.642682, 0.14981, 0.15397, 0.152154, 0.134822, 0.136368, 0.162497, 0.128462, 0.331076, 0.146187, 0.156564, 0.134404, 0.246305, 0.242523]"
CC(C)C1(C)OO1,"[87.158490063957, None, 94.7852344499987, 97.9836478230205, None, None, None, None, None, None, 93.2365422380208, None, None, None, None, None, None]","[-0.472708, -0.109652, -0.472768, 0.383768, -0.474304, -0.206296, -0.206297, 0.154057, 0.165378, 0.145734, 0.147015, 0.154067, 0.145711, 0.165404, 0.157901, 0.157949, 0.165043]"
C=CCC1=CC(=O)CCC1,"[None, 84.8153714579873, 85.4962187229092, None, None, None, None, None, None, None, 109.670375439013, None, 106.19774063297, 76.440636344015, None, 111.776923151903, 91.1224644170078, None, 97.2456972390288, None, 83.837084926996, None]","[-0.290507, -0.100764, -0.386158, 0.119185, -0.225093, 0.244016, -0.305333, -0.308759, -0.29243, -0.320879, 0.136617, 0.126656, 0.150639, 0.160883, 0.173164, 0.148506, 0.161124, 0.159457, 0.160595, 0.150293, 0.15816, 0.18063]"
CCn1ccc(OC)c1C,"[82.5080208649987, 75.9386291439983, None, None, None, 103.397795475013, 55.8853240310127, None, 111.065327946023, None, 100.455405773986, None, None, 89.9552976770297, None, 117.742651215, 117.487882561037, 95.4924370930323, None, None, 84.1439368280417, None, None]","[-0.359337, -0.269714, -0.028412, -0.143406, -0.287965, 0.198025, -0.318099, -0.289278, 0.02816, -0.477832, 0.144411, 0.138698, 0.140812, 0.157781, 0.153137, 0.16222, 0.153005, 0.142515, 0.144422, 0.142618, 0.159239, 0.167577, 0.141425]"
CN(C)/C=C(/C#N)CC#N,"[69.0328925990268, None, 101.902441528007, None, None, None, 84.0397703340194, None, None, 90.3612960000391, None, None, None, None, None, 101.59684464503, 79.3629457570562, None]","[-0.364335, -0.119624, -0.318201, 0.0058, 0.01334, -0.272286, 0.015268, -0.38718, -0.157003, 0.038776, 0.168511, 0.175039, 0.156321, 0.158919, 0.157709, 0.146615, 0.164628, 0.205045, 0.212659]"
CC[C@@H]1CN1C,"[87.58958874701, None, None, None, 79.2744669880121, None, 100.130983621003, None, None, 95.9078480510001, None, None, 104.497191243001, None, 94.6327497630091, None, None]","[-0.426648, -0.281749, -0.023178, -0.178144, -0.246239, -0.327673, 0.138628, 0.134284, 0.141848, 0.130006, 0.140021, 0.13621, 0.13092, 0.122836, 0.145008, 0.145792, 0.118079]"
CCOC(=O)[C@H]1O[C@@H]1C=O,"[90.7999247910374, 97.6724033590216, 101.769409620022, None, None, None, None, None, None, None, 101.714188828161, None, None, 96.402952652159, None, None, None, 91.2900093200842]","[-0.403802, -0.101656, -0.262951, 0.311187, -0.313973, -0.004617, -0.288337, 0.057841, 0.073193, -0.247433, 0.146539, 0.146762, 0.143278, 0.146712, 0.148959, 0.159611, 0.175964, 0.112723]"
C=CCC(=O)NO,"[None, None, 75.3801461339816, None, 80.0293603150145, 73.088483265989, 109.613899629013, None, 105.749071697997, None, None, 84.3905478650255, None]","[-0.300109, -0.094487, -0.342984, 0.348258, -0.416907, -0.153484, -0.393046, 0.1379, 0.125626, 0.166479, 0.143701, 0.167058, 0.258472, 0.353522]"
C=C/C=C/[C@H](N)C(=O)O,"[None, 113.305535076002, None, None, None, None, None, 109.723713704021, 109.500948009013, None, 107.731372629022, 98.2484566210297, 109.316460363015, None, 101.389766675017, None, None]","[-0.320173, -0.091268, -0.084245, -0.18835, -0.088395, -0.624077, 0.350947, -0.308884, -0.377893, 0.125948, 0.13803, 0.131104, 0.139915, 0.168007, 0.158645, 0.256959, 0.25001, 0.36372]"
CC[C@](C)(CN)OC,"[89.5154138679989, None, None, None, 88.0049997050313, None, 83.4185364239827, 98.7096757360066, None, None, 97.4013194710283, None, 99.8398194450069, None, None, 89.9176471370178, None, 99.4444887750062, None, 94.1960034990239, None, None]","[-0.434471, -0.330434, 0.182373, -0.434084, -0.184197, -0.558703, -0.34139, -0.270737, 0.154713, 0.143442, 0.140473, 0.151506, 0.154976, 0.146714, 0.171873, 0.14492, 0.139878, 0.133057, 0.223596, 0.246023, 0.135453, 0.137774, 0.147244]"
CC(=O)C1(CO)CC1,"[84.6522191180069, None, 92.9039624680044, None, 92.9704784219791, None, None, None, 94.8065697560162, None, None, 90.9925700540147, None, 102.826134775993, None, None, None, None]","[-0.499175, 0.280354, -0.328336, -0.047452, -0.156982, -0.45648, -0.22824, -0.248754, 0.157819, 0.157253, 0.177822, 0.144953, 0.122576, 0.315882, 0.161368, 0.146574, 0.159137, 0.14168]"
C[C@@H]1COC(=O)[C@H]1N,"[None, None, None, None, None, None, None, None, 100.958040483002, None, None, None, 96.2862359780257, None, None, 101.335800901011, None]","[-0.438258, -0.161787, -0.065455, -0.227381, 0.302657, -0.293632, -0.092701, -0.53418, 0.168531, 0.138228, 0.150371, 0.142666, 0.131865, 0.143001, 0.157742, 0.23222, 0.246113]"
CC1(NC2CC2)CNC1,"[85.7880104079929, 81.4274503669803, 91.8434722579709, None, None, None, None, None, None, None, 99.9866565509215, None, None, 90.4020840850075, 97.6027498600191, None, None, None, None, None, None, 93.6550907410341, None, None]","[-0.476827, 0.093342, -0.354385, -0.082542, -0.274196, -0.249611, -0.138257, -0.385085, -0.16936, 0.159459, 0.161822, 0.133152, 0.228725, 0.116669, 0.136504, 0.137344, 0.141334, 0.13263, 0.11312, 0.121969, 0.207189, 0.126093, 0.120911]"
CN1C(=O)C=C(CO)C1=O,"[108.74919222702, None, None, None, None, 106.798266745952, 78.5139260799526, None, None, None, 94.5750189349944, None, None, 118.222695600001, 73.7787431659941, None, 103.744807952028]","[-0.331653, -0.136365, 0.29974, -0.299186, -0.212465, 0.008973, -0.080897, -0.461782, 0.228916, -0.309954, 0.1609, 0.160895, 0.17546, 0.181861, 0.146396, 0.146422, 0.322737]"
C=CCN(C=O)CC,"[None, 92.1609918119897, 80.1554896240171, 96.2165824790232, None, 94.6540850690088, 83.2528740480086, 109.428784474017, None, 106.929416127014, 78.0991426310367, None, 92.6617439940452, 91.6715347920127, None, 100.151063909041, None, None]","[-0.294995, -0.089139, -0.297959, -0.105432, 0.177855, -0.378588, -0.233904, -0.370605, 0.128878, 0.137463, 0.156787, 0.169144, 0.192282, 0.085031, 0.144859, 0.161387, 0.141939, 0.141221, 0.133776]"
CC(=O)/C=C/C(=O)N(C)C,"[None, None, 96.0590777199215, None, 93.5986149309984, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.478583, 0.295515, -0.309757, -0.180889, -0.232871, 0.365123, -0.410041, -0.147625, -0.351945, -0.370075, 0.161543, 0.159247, 0.165434, 0.180496, 0.179168, 0.18576, 0.148383, 0.152324, 0.161872, 0.171637, 0.155284]"
C=C(/C=C/C=O)N(C)C,"[None, None, None, 98.6676326329701, None, 92.5644800990411, 76.6188488999931, None, None, None, None, 111.811436147029, 89.4288176260035, 89.8674464170018, None, None, None, None, None]","[-0.416956, 0.248858, -0.287999, -0.070693, 0.0869, -0.278383, -0.195953, -0.397238, -0.333912, 0.14587, 0.146244, 0.17365, 0.169997, 0.085998, 0.162522, 0.145345, 0.164143, 0.147259, 0.157799, 0.14655]"
CN1CCCCN1CCN,"[59.6152375269767, None, None, None, None, None, 60.4573546049907, 73.4298481620189, 86.1551031730291, None, 93.124218127019, None, None, 92.6309960530158, None, 98.8301574640235, None, 99.4683341170174, None, 91.0415157560339, None, 92.8794896170305, None, 87.9485238950312, None, 99.1137915319851, None]","[-0.379401, -0.125963, -0.249943, -0.243189, -0.238063, -0.270168, -0.096198, -0.302882, -0.180164, -0.552091, 0.14637, 0.159276, 0.141981, 0.131935, 0.13988, 0.137763, 0.134161, 0.134696, 0.136598, 0.143045, 0.14601, 0.168804, 0.168006, 0.163859, 0.130828, 0.229866, 0.224985]"
CCOCC(CO)CO,"[87.7201106189659, 85.4228001699875, 84.9038502270136, 86.1394154479974, 86.1293753039871, None, None, None, 101.379099021973, None, None, 93.8847590349893, None, 94.0290861050173, None, 97.3467261880234, None, None, None, None, None, None]","[-0.413672, -0.068117, -0.307759, -0.171264, -0.14928, -0.090905, -0.50995, -0.054508, -0.483294, 0.14402, 0.13899, 0.132608, 0.11411, 0.110378, 0.139027, 0.148482, 0.147184, 0.154258, 0.116016, 0.32215, 0.119072, 0.127271, 0.335183]"
C=CCOC(=O)CCN,"[None, 98.7065381910145, 79.4871925389565, 101.080404737978, None, 93.9857879839839, 78.7348092480013, 86.780102136985, 110.36377288401, None, 107.753335444002, 82.6328951560044, None, 92.8568992930162, None, 90.9706072389989, None, 100.083292936999, None]","[-0.295317, -0.126388, -0.0919, -0.275872, 0.35188, -0.340864, -0.293233, -0.157652, -0.549744, 0.13269, 0.140725, 0.13907, 0.151266, 0.15015, 0.154662, 0.171998, 0.144662, 0.134718, 0.232269, 0.226879]"
COC(=O)C1(C)CC(O)C1,"[92.1195762179872, 100.804928287031, None, 94.1395276890238, 84.5072645390162, None, None, 99.1834450310232, None, None, None, None, None, 102.875080478048, None, None, None, None, 95.1058915490452, 103.449251213025, None, None]","[-0.256837, -0.254973, 0.387587, -0.415965, -0.011713, -0.450879, -0.26171, 0.029443, -0.476515, -0.261446, 0.146809, 0.153628, 0.153642, 0.142486, 0.156944, 0.156969, 0.155926, 0.140048, 0.128368, 0.342295, 0.140052, 0.155842]"
CCc1c[nH]c(C#N)c1C,"[79.1288848999694, None, None, None, None, None, None, None, 111.283073568972, None, 99.5141422740087, None, None, 87.2526164139691, None, 118.086526146988, 95.7603834359622, 89.1194556889642, None, None]","[-0.396508, -0.36626, 0.042896, -0.066444, -0.302518, 0.258067, -0.308455, 0.032167, -0.013432, -0.503953, 0.142044, 0.139088, 0.140892, 0.158346, 0.136314, 0.162327, 0.254586, 0.169551, 0.162873, 0.158419]"
CN[C@H](O)c1cccnc1,"[84.2217479439879, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.360506, -0.336853, -0.045423, -0.461706, 0.082546, -0.130362, -0.146512, -0.055852, -0.211952, -0.108725, 0.144564, 0.15689, 0.150566, 0.218584, 0.165558, 0.318492, 0.177015, 0.141571, 0.143367, 0.15874]"
CNC(=O)Cn1cccn1,"[101.460047682947, 102.959166684014, None, 83.205183364022, 96.5378670869968, None, None, None, None, None, 92.6542138860285, None, None, 111.396652698007, 88.375230015024, None, 118.48750439801, 119.399274975027, 115.714542126984]","[-0.299569, -0.339683, 0.349503, -0.386139, -0.256188, 0.090587, -0.085983, -0.233709, -0.066761, -0.31271, 0.139524, 0.161564, 0.153369, 0.270367, 0.173183, 0.177663, 0.168595, 0.148669, 0.147718]"
C[C@H](C=O)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, None, 99.7525956940131, None, None, None, 88.8960624850288, 117.347320545, 117.606481762023, 117.873800596026, 92.8179937350074]","[-0.394619, -0.219273, 0.136099, -0.30715, 0.191039, -0.236902, -0.205892, -0.094095, -0.29003, 0.14452, 0.160517, 0.154596, 0.151971, 0.121075, 0.135937, 0.133211, 0.153503, 0.26549]"
Cc1ccnc(N)c1CO,"[101.453145083964, None, None, None, None, 108.113525609985, None, 101.231006897954, 84.19664758398, None, 91.7167154400056, None, None, 113.144265262982, 105.747189171002, 95.8199967909901, None, 82.655485479983, None, 104.298898398985]","[-0.539502, 0.147754, -0.180046, -0.082751, -0.283729, 0.344788, -0.532626, -0.134334, -0.154946, -0.483491, 0.145361, 0.175202, 0.16417, 0.127357, 0.137873, 0.272908, 0.244125, 0.140663, 0.171128, 0.320096]"
NC1[C@@H](O)C=C[C@H]1O,"[None, None, None, None, None, None, None, None, 101.072874630033, None, None, None, None, 112.598959942003, 112.601469978032, None, None]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)[C@H](C)CN,"[96.7185896790042, 97.9930604579967, None, None, None, None, None, 88.9500282590352, None, None, 107.213677704045, None, 99.336557227029, None, None, 88.26604344905, None, 95.9900517300244, None]","[-0.28967, -0.361152, 0.365864, -0.399363, -0.115147, -0.478969, -0.192301, -0.561225, 0.132312, 0.157111, 0.156411, 0.242655, 0.118798, 0.14693, 0.16966, 0.143902, 0.16794, 0.128227, 0.236043, 0.231974]"
COCCN1C=NCCC1,"[85.3569117250112, 85.9128846990343, 77.6360409890288, 81.6138205400091, None, None, None, None, None, None, 95.6286065460096, None, None, 93.6544632320357, None, 90.2445793260484, None, 101.308818014043, 83.3564130329969, None, 98.7090482270439, None, 89.3585366180383, None]","[-0.246511, -0.309479, -0.034396, -0.307948, -0.132134, -0.002079, -0.272013, -0.155466, -0.301524, -0.196609, 0.132067, 0.126738, 0.141683, 0.130189, 0.117563, 0.16375, 0.16152, 0.131743, 0.132022, 0.134483, 0.137148, 0.1474, 0.143067, 0.158786]"
CN(N=O)C(C)(C)C(=O)O,"[None, 43.8678991718918, None, 57.0179777758639, 74.174073835852, None, 80.3726077378969, None, 110.603481321905, 97.1647485778765, None, None, None, None, None, None, None, None, None]","[-0.380782, 0.078851, 0.059459, -0.365419, -0.097912, -0.370207, -0.425057, 0.324886, -0.295728, -0.395579, 0.182403, 0.163405, 0.178523, 0.170685, 0.163904, 0.148928, 0.159951, 0.176535, 0.181294, 0.341859]"
OCCN1COCOC1,"[96.6319934370088, 83.5296055170233, 86.5554539150171, None, None, None, None, None, None, None, 91.8867703790043, None, 93.4844082930013, None, 95.0833012250309, None, 94.5863140970015, None, None, None]","[-0.474424, -0.031757, -0.276023, -0.227795, -0.095018, -0.306192, 0.055198, -0.309113, -0.068037, 0.319077, 0.128199, 0.108272, 0.151209, 0.166965, 0.158999, 0.149984, 0.111613, 0.141381, 0.158651, 0.138812]"
CNCc1nc(C)c(C)[nH]1,"[None, None, 101.483893024994, None, None, 108.436692744989, None, 111.219067651027, None, None, None, None, None, None, 79.2901547129903, None, None, None, None, 86.5134108120162, None, None, 88.8709621249852]","[-0.329572, -0.400283, -0.206959, 0.208896, -0.310502, 0.096114, -0.453919, 0.112633, -0.453968, -0.311949, 0.144588, 0.141758, 0.132586, 0.223754, 0.152037, 0.149256, 0.149883, 0.148544, 0.117484, 0.152386, 0.136466, 0.15086, 0.249906]"
Cc1cc(O)cnc1N,"[104.684188925011, None, None, 111.43555825598, None, None, None, 106.290611965021, None, 88.7573829960222, None, None, 111.186437183002, 79.1395525530138, 105.093952302011, 90.7785894850199, None]","[-0.549413, 0.00711, -0.151679, 0.178846, -0.433833, -0.110638, -0.270652, 0.300098, -0.539844, 0.160127, 0.138415, 0.18135, 0.137456, 0.318401, 0.149084, 0.244329, 0.240843]"
CCC1=N[C@H](C)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 100.010501893004, None, None, 89.057332298014, None, None, 101.438084868002, None, None, 104.905072093024]","[-0.419055, -0.317375, 0.244593, -0.256031, -0.016091, -0.412508, 0.23556, -0.321948, -0.343161, 0.156541, 0.151968, 0.130069, 0.161985, 0.155079, 0.152849, 0.135839, 0.152595, 0.158569, 0.25052]"
CN(C)c1cnc[nH]1,"[65.3531798229717, None, 102.037983472022, None, None, None, None, None, 90.2866224290136, None, None, None, None, None, 115.571470075024, 114.696095020023, 76.0591108720152]","[-0.390356, -0.207001, -0.320616, 0.227559, -0.164174, -0.279722, 0.030546, -0.333813, 0.157573, 0.145514, 0.165401, 0.146962, 0.144452, 0.12595, 0.152037, 0.151773, 0.247912]"
C#C[C@@H]1O[C@]1(C)[C@H](C)O,"[None, None, None, None, None, None, None, None, None, None, None, 99.2443134040122, None, None, None, 101.111780188006, None, None, 105.363153663009]","[-0.060451, -0.120764, -0.074078, -0.319583, 0.138556, -0.489724, 0.064698, -0.450494, -0.463547, 0.212176, 0.143297, 0.153365, 0.163533, 0.174442, 0.145708, 0.14886, 0.155494, 0.153676, 0.324836]"
CN(C)NC[C@H](O)CO,"[None, None, 63.2058440249714, 69.5763153930102, None, None, None, 98.5634661389834, 94.4200242119933, None, None, None, None, None, 79.077429162028, 97.4126146329998, None, None, 107.831774069018, 93.618695219019, None, 106.291866983018]","[-0.290618, -0.257691, -0.330955, -0.272823, -0.244855, 0.036845, -0.512667, -0.051244, -0.479742, 0.143687, 0.156659, 0.129297, 0.149621, 0.136062, 0.155734, 0.205163, 0.165161, 0.136311, 0.110829, 0.344171, 0.126405, 0.118143, 0.326505]"
COC(=O)c1cnnn1O,"[95.781091233017, 100.846971389997, None, 113.474962506003, None, None, None, None, 73.0495777079802, None, None, None, None, 118.247795960152, 85.1554813360204]","[-0.25271, -0.26621, 0.338502, -0.299235, 0.00269, -0.110041, -0.172361, -0.146197, 0.245071, -0.315727, 0.156785, 0.14969, 0.156779, 0.159735, 0.353229]"
C=CCN1C[C@H](N)C1=O,"[None, 91.222865857004, None, None, None, None, None, None, None, 109.749441573028, None, 107.62532360804, 77.9717583040373, None, 96.5748901180103, None, None, 98.1185622580366, None]","[-0.289405, -0.10878, -0.228499, -0.109206, -0.157078, -0.068667, -0.537109, 0.193675, -0.339853, 0.137149, 0.127754, 0.14962, 0.181668, 0.152305, 0.141693, 0.136855, 0.146321, 0.241361, 0.230197]"
CN1[C@@H](O)CCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 93.7473345640152, None, None, None, None, 98.8715730580259, None, 98.8916533460109, None, 98.9004384720244, None, None, None]","[-0.357542, -0.183812, 0.026459, -0.465894, -0.267338, -0.283935, -0.267457, 0.026247, -0.465847, 0.157819, 0.157685, 0.12781, 0.146344, 0.313336, 0.156007, 0.134197, 0.1448, 0.151175, 0.134235, 0.156028, 0.146361, 0.313323]"
C=C/C=C/N(CC)CC,"[None, 116.332010982995, None, None, 64.2217810959746, 79.138297535017, None, None, 110.354360249034, None, None, 108.537094185021, 104.544881927006, 88.6827094250324, None, 100.112158351033, None, None, None, None, None, None, None]","[-0.358638, -0.114369, -0.165941, -0.032547, -0.107463, -0.277059, -0.377593, -0.275941, -0.364762, 0.123443, 0.112102, 0.105709, 0.131029, 0.135107, 0.15064, 0.164074, 0.131607, 0.161872, 0.136438, 0.149288, 0.154158, 0.134368, 0.145179, 0.1393]"
CCCCNCC(C)=O,"[89.1696564089801, 87.7150905469785, 80.4027281699992, 83.9494090379621, 77.8199011259927, 76.5818258690152, 84.8078413500063, None, 100.164241598008, None, None, 97.0015962380031, None, 97.1496883619859, None, 90.0688768059926, None, 94.1564704320167, 72.3260598309877, None, 95.0632209370102, None, None]","[-0.427214, -0.2489, -0.271785, -0.180558, -0.333902, -0.294215, 0.270514, -0.457513, -0.305543, 0.13643, 0.140368, 0.137207, 0.131738, 0.127254, 0.133175, 0.142805, 0.128077, 0.140492, 0.217216, 0.176625, 0.166512, 0.150728, 0.158753, 0.161735]"
NCC(=O)CC(=O)CN,"[82.399461808023, 79.1113146480138, None, None, None, None, None, None, 104.120685843007, None, 72.4942322430269, None, 91.2084331500048, None, None, None, None, None]","[-0.511234, -0.220007, 0.202218, -0.288239, -0.351841, 0.202149, -0.288267, -0.220008, -0.511225, 0.233341, 0.234448, 0.160536, 0.188125, 0.176763, 0.176777, 0.160625, 0.188036, 0.234461, 0.233343]"
CN(C)/C=C1\CCOC1=O,"[69.7281725709835, None, 101.052166833014, None, None, None, None, None, None, None, 89.8059505350144, None, None, None, None, None, 102.945988995012, 80.9085004240064, None, 94.1420377250175, None]","[-0.316749, -0.125508, -0.373653, 0.023237, -0.159255, -0.398826, -0.056084, -0.252244, 0.318837, -0.340761, 0.148704, 0.150282, 0.152304, 0.171715, 0.149315, 0.169669, 0.168225, 0.160092, 0.161392, 0.122228, 0.127078]"
CC(C)C[C@@H](N)C(C)C,"[87.0744038580266, None, 85.1856017680157, None, None, None, 87.9842919080123, None, None, None, None, 94.2468317280382, None, None, None, 96.7029019540081, None, None, 98.9475016470126, None, 95.0556908290292, None, None, None, None, None, None]","[-0.423139, -0.123532, -0.436317, -0.434576, 0.046382, -0.588691, -0.081433, -0.502531, -0.449926, 0.142351, 0.139528, 0.142495, 0.13842, 0.144749, 0.142268, 0.14626, 0.191062, 0.152111, 0.162733, 0.225671, 0.233606, 0.134511, 0.156729, 0.145735, 0.147473, 0.140175, 0.168506, 0.139381]"
CCc1ccc(N)nc1C,"[76.8541647749697, 101.65269294596, None, None, None, 106.341440194, None, None, 98.5722512649969, None, 99.5254374360159, None, None, 85.717729399992, None, 110.002327699996, 112.249437429029, 94.9785072219744, None, 90.426556936017, None, None]","[-0.373571, -0.401308, 0.039275, -0.146119, -0.256779, 0.350988, -0.536949, -0.290885, 0.179941, -0.5152, 0.139174, 0.13334, 0.137886, 0.143151, 0.153635, 0.145326, 0.145153, 0.239207, 0.247244, 0.145039, 0.164895, 0.156556]"
CC(=O)[C@H](O)[C@H](C)C=O,"[87.0066328859837, None, None, None, None, None, None, None, 94.7243660770097, None, None, None, 106.604993974012, None, 100.255230402992, None, None, 89.1012579280101]","[-0.459213, 0.260202, -0.305794, -0.045412, -0.465319, -0.13868, -0.422815, 0.11585, -0.313328, 0.171889, 0.162404, 0.157295, 0.167995, 0.339542, 0.179341, 0.154083, 0.164868, 0.148321, 0.128771]"
COc1ccn[nH]1,"[58.2547980149872, 107.804163673017, None, None, None, None, None, None, None, None, 119.386724795023, 114.682917331021, 96.1030033500246]","[-0.286416, -0.292106, 0.30979, -0.27083, -0.10902, -0.226013, -0.139237, 0.154524, 0.154464, 0.154062, 0.156703, 0.138064, 0.256017]"
CN(N)[C@@H]1CCCC[C@H]1O,"[63.5936445869554, 63.7611894899247, None, None, None, None, None, None, None, None, 92.5751477520141, None, None, 77.3975875690245, None, None, 100.418382743044, None, 100.363161951041, None, 100.302293578016, None, 101.129977949031, None, None, 99.7651458740171]","[-0.383796, -0.106446, -0.53272, -0.086839, -0.343814, -0.285302, -0.29004, -0.278981, 0.048334, -0.487281, 0.14843, 0.156942, 0.137003, 0.235193, 0.257536, 0.142557, 0.149275, 0.176448, 0.142729, 0.146513, 0.144266, 0.14347, 0.147563, 0.149905, 0.118299, 0.350758]"
CCCc1coc(C)c1,"[89.4401127880107, 77.3931950059999, 108.155568712985, None, None, None, 111.858499321982, None, None, 100.078272865047, None, None, 97.0116363820134, None, 88.1097937080164, None, 117.846190200024, 86.7926523170246, None, None, 117.785321827035]","[-0.427801, -0.223173, -0.366651, 0.101555, -0.071476, -0.248992, 0.249518, -0.467395, -0.284613, 0.141894, 0.136013, 0.13593, 0.134315, 0.136785, 0.152736, 0.141217, 0.150877, 0.155116, 0.145876, 0.154922, 0.153345]"
C1CC1N(C1CC1)C1CC1,"[None, None, 82.1434381359917, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9173812150173, None, None, None, None, None, None, None, None, None, None]","[-0.255074, -0.254872, -0.076391, -0.206146, -0.076561, -0.254795, -0.25499, -0.076407, -0.254862, -0.254932, 0.131922, 0.134337, 0.131883, 0.13433, 0.122587, 0.122617, 0.131848, 0.134317, 0.134319, 0.131923, 0.12257, 0.131847, 0.134333, 0.134325, 0.131871]"
CC(C)CNCCCO,"[88.1662695179809, None, 80.7553882280363, 84.1370342289878, 84.8705922500262, 84.7739558640206, 89.6760561720213, 98.8439626620243, None, None, None, 95.8902777990266, None, None, None, 91.8892804150336, None, 92.9234152470266, 90.8959336680447, None, None, None, 91.6025088020443, None, 105.455397486025]","[-0.43799, -0.122519, -0.408086, -0.167605, -0.475644, -0.165278, -0.295945, -0.058949, -0.487989, 0.14191, 0.147386, 0.140522, 0.125196, 0.142559, 0.146286, 0.138662, 0.125749, 0.150132, 0.234622, 0.154083, 0.128834, 0.140905, 0.135982, 0.104505, 0.122456, 0.340215]"
Cc1cc(C(N)=O)n(N)c1,"[109.005215898909, None, None, 111.810181128961, 101.259872311989, None, None, 62.3900823250335, None, None, 90.3274105140176, None, None, 115.750937648999, 110.789851495005, None, 84.9377357129637, None, 119.168979172037]","[-0.482003, 0.014538, -0.203443, 0.012773, 0.346198, -0.498522, -0.416978, -0.011027, -0.456844, -0.099601, 0.151748, 0.150034, 0.139747, 0.147865, 0.259939, 0.2559, 0.2517, 0.275622, 0.162352]"
COC(OC)N1CCC1=O,"[None, 87.1001317269617, None, None, 98.1286024020112, None, None, None, None, None, None, None, None, 94.1752957021475, None, None, None, 98.0645964840301, None, 99.6082686239137, None]","[-0.238127, -0.299602, 0.179328, -0.299771, -0.248234, -0.121105, -0.164235, -0.303511, 0.217112, -0.327901, 0.13272, 0.147609, 0.137125, 0.172412, 0.122823, 0.15445, 0.142336, 0.146745, 0.143561, 0.155495, 0.15077]"
C[C@@H]1CO[C@H](O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2577487270185, None, None, None, None, 100.62169565903, None, None, 98.421021596022, None]","[-0.442266, -0.093089, -0.141841, -0.319073, 0.187422, -0.474968, -0.129623, -0.43371, -0.349237, 0.143689, 0.1448, 0.144851, 0.131032, 0.143833, 0.142925, 0.134085, 0.317067, 0.137588, 0.138176, 0.139987, 0.159532, 0.148134, 0.170684]"
C[C@H](N)C1=CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.634245839034, None, None, None, 99.7124351180074, None, 107.32851185104, 83.1355298650195, None, 97.1559634520414, None, 97.6975037190296, None, 85.2721980100111, None]","[-0.474294, 0.002487, -0.566066, 0.031606, -0.143348, -0.25894, -0.289939, -0.279814, -0.371967, 0.13922, 0.145142, 0.160553, 0.119567, 0.233292, 0.224396, 0.132041, 0.143211, 0.13938, 0.140007, 0.142765, 0.146058, 0.141131, 0.164339, 0.179172]"
CO[C@H](C)[C@@H]1O[C@@H]1C,"[86.658365391007, None, None, None, None, None, None, None, 95.3763479280044, None, None, None, 101.583666956027, None, None, None, None, 97.8255155550274, None, None]","[-0.252125, -0.305586, -0.041321, -0.40657, -0.024538, -0.333791, 0.0934, -0.458058, 0.139635, 0.126541, 0.148591, 0.157026, 0.145722, 0.151999, 0.137515, 0.157096, 0.119404, 0.141428, 0.154147, 0.149484]"
C=C1CC[C@@H]1CN(C)C,"[None, None, None, None, None, None, 79.0755466349971, None, None, 108.594825013018, None, 86.0082660670432, None, 99.4827668240166, None, None, 90.1874760070142, None, 91.5052449070402, None, None, None, None, None]","[-0.322562, 0.015209, -0.291018, -0.263615, -0.075185, -0.296945, -0.179485, -0.343271, -0.362652, 0.125118, 0.123433, 0.14571, 0.140524, 0.151605, 0.13228, 0.152037, 0.149454, 0.159615, 0.139918, 0.129592, 0.1393, 0.152213, 0.13749, 0.141237]"
COC(=O)C1CC(OC)C1,"[92.2249977300064, 101.71983640904, None, 94.2976599570526, None, None, 88.8389591660303, 83.9136410250168, None, None, 98.202648464074, None, None, 91.6081563830657, None, None, 94.6026293310674, 95.3142245370899, None, None, None, None]","[-0.254373, -0.269586, 0.334302, -0.348651, -0.113478, -0.290311, -0.00927, -0.304634, -0.246819, -0.268896, 0.144509, 0.151845, 0.149794, 0.148661, 0.160941, 0.163253, 0.147565, 0.142708, 0.128189, 0.129589, 0.15953, 0.145132]"
N#Cc1ncc(O)cn1,"[None, None, None, None, None, 115.102093342997, None, None, None, 105.883358624051, 91.9714840940044, None]","[0.037914, -0.203285, 0.278774, -0.211211, -0.069782, 0.218573, -0.404557, -0.096038, -0.216526, 0.173697, 0.333915, 0.158527]"
CCN(C(C)=O)C(=O)OC,"[87.2582639950618, 100.246445277015, None, 89.0441546090473, None, None, None, None, 90.9448793700281, 101.458165156023, None, None, 97.8455958430124, None, 96.88927212693, None, None, 98.6895954480216, None, None]","[-0.429326, -0.175887, -0.190908, 0.3314, -0.446345, -0.346062, 0.472895, -0.380324, -0.299326, -0.251101, 0.162236, 0.142003, 0.141873, 0.154008, 0.168876, 0.168883, 0.166679, 0.155125, 0.155228, 0.14545, 0.154622]"
CON(C)C(=O)CC#N,"[57.2225457100251, None, 77.776603004995, 78.7737148059744, None, 79.8266749080268, None, None, 97.7477044389742, None, None, 93.7184691499811, None, None, 92.5067492710085, None]","[-0.232715, -0.259479, -0.049996, -0.315153, 0.308701, -0.353691, -0.250057, -0.19717, 0.015158, 0.155218, 0.131843, 0.168433, 0.184596, 0.144219, 0.159135, 0.191958, 0.198998]"
C=C(O)CCCC(C)=O,"[None, 111.764372972006, None, 79.9459016179755, 86.1839685869919, 85.7898929349881, 86.032738918017, None, 113.359500850009, None, 85.092102927002, 85.3544016890175, None, 95.9887967119919, None, 90.5062505789942, None, 94.5066204539887, None, None]","[-0.412075, 0.28453, -0.432598, -0.446238, -0.221665, -0.436712, 0.354228, -0.465515, -0.363722, 0.133706, 0.126295, 0.347471, 0.199865, 0.158854, 0.145879, 0.160236, 0.156389, 0.221926, 0.16131, 0.15762, 0.170216]"
C[C@@H]1[C@H](C=O)C1(C)C,"[None, None, None, None, None, 94.3196227719615, None, None, 96.8710743660116, None, None, None, None, 86.4751327630059, None, None, None, None, None, None]","[-0.440844, -0.087698, -0.09604, 0.078525, -0.285217, -0.017021, -0.420552, -0.417789, 0.152848, 0.120656, 0.161579, 0.145785, 0.147551, 0.08131, 0.165014, 0.121854, 0.153977, 0.148282, 0.153263, 0.134517]"
CC1CCC(ON)CC1,"[88.7686781580294, None, None, None, 59.0736972599885, None, None, None, None, 100.420265270004, None, None, 95.5903284969992, None, None, None, None, 94.6754203750262, 81.9570679629986, None, None, None, None, None]","[-0.430536, -0.115245, -0.319895, -0.31306, 0.083855, -0.27211, -0.415592, -0.273058, -0.311393, 0.139385, 0.14231, 0.142359, 0.132741, 0.143323, 0.153365, 0.159817, 0.147523, 0.116638, 0.244889, 0.248739, 0.146988, 0.15416, 0.144409, 0.150385]"
CC(C)c1cc(=O)[nH][nH]1,"[77.3756247540086, None, 105.302912799018, None, None, None, None, None, None, None, None, None, 83.8766179940032, None, None, None, 119.591920238004, 80.7397005030045, 72.65236451102]","[-0.409183, -0.152824, -0.490927, 0.202324, -0.260557, 0.263477, -0.363081, -0.265534, -0.260357, 0.145719, 0.14974, 0.157536, 0.140606, 0.170611, 0.158372, 0.146551, 0.16176, 0.252095, 0.253671]"
CN(C)C1(CO)CC1,"[77.8280587429721, None, 88.279221137981, 86.040269025998, None, None, None, None, 88.791268482008, None, None, None, None, None, 92.0116446700101, None, 102.081281593019, None, None, None, None]","[-0.370452, -0.16681, -0.371861, -0.094073, -0.040856, -0.448523, -0.251502, -0.283954, 0.138934, 0.168579, 0.135664, 0.144943, 0.14547, 0.148652, 0.141168, 0.106257, 0.312099, 0.139925, 0.14571, 0.147368, 0.153259]"
CN[C@@](C)(CCO)C(=O)O,"[82.9504147099518, None, None, None, 87.8914205759614, 95.5325976690023, None, None, 110.712040378987, 93.030091777114, None, None, 93.953157515995, 100.890897020028, None, None, 96.7562402191232, None, 90.061346697976, None, 106.99342204503, None]","[-0.339996, -0.480096, 0.036196, -0.475559, -0.294247, -0.125089, -0.507515, 0.351056, -0.333505, -0.381259, 0.151312, 0.142712, 0.155779, 0.274634, 0.162587, 0.179925, 0.173274, 0.153817, 0.163231, 0.180365, 0.12461, 0.326806, 0.360963]"
CCc1cccc(O)c1N,"[78.2466072460211, 100.909722289981, None, None, None, None, 112.893889172007, None, 105.459162540016, None, 98.8847507470283, None, None, 86.7016635120046, None, 111.754960336994, 110.842562250907, 111.174514511997, 76.3477650119998, 82.9635923990255, None]","[-0.380158, -0.418005, 0.173108, -0.19657, -0.122032, -0.23637, 0.208032, -0.441553, 0.095496, -0.658337, 0.120948, 0.149469, 0.142001, 0.139328, 0.150585, 0.138657, 0.138956, 0.146316, 0.347533, 0.245388, 0.25721]"
CNc1ccccc1N=O,"[81.6872390930021, 107.84934432101, None, None, None, None, None, None, None, None, 87.1923755500498, None, None, 95.3813680000274, None, 110.353732740036, 112.320973454991, 112.797880295036]","[-0.360445, -0.347348, 0.208126, -0.255522, -0.122473, -0.181669, -0.144862, 0.059836, 0.079205, -0.295964, 0.15228, 0.160725, 0.160724, 0.258402, 0.167892, 0.146207, 0.146514, 0.168374]"
CCOC(=O)C1=NCCC1,"[89.8868991959884, 94.2211038589962, 100.920389943025, None, 98.3225026830211, None, None, None, None, None, 101.512758439028, None, None, 95.682572320016, None, 79.9703744690207, None, 95.7854837960415, None, 86.6627579540672, None]","[-0.403126, -0.106115, -0.228097, 0.324917, -0.336383, 0.032385, -0.141003, -0.144186, -0.291339, -0.300896, 0.136879, 0.146598, 0.145706, 0.140675, 0.140928, 0.139845, 0.140147, 0.143354, 0.141972, 0.155956, 0.161784]"
Cc1ccnc2c1C(=O)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.188818402012, 108.030694422015, 97.4157521780275]","[-0.480853, 0.07193, -0.146751, -0.058024, -0.230767, 0.227379, -0.057104, 0.232699, -0.240014, -0.358553, 0.167515, 0.161976, 0.166084, 0.144863, 0.147541, 0.252078]"
CCCN(CC)[C@H](C)CO,"[88.7718157029858, 79.2914097309871, 77.1290137169892, 76.6276340259709, 80.0130450809843, None, None, None, 98.1147972039747, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.430643, -0.264769, -0.268034, -0.241612, -0.222708, -0.391663, -0.2002, -0.422987, -0.010001, -0.474595, 0.141854, 0.139526, 0.147653, 0.14783, 0.141378, 0.155285, 0.154305, 0.151121, 0.152131, 0.140857, 0.141619, 0.130289, 0.168815, 0.153125, 0.153414, 0.14646, 0.110046, 0.125424, 0.326081]"
CO[C@@H]1CO[C@@H](OC)OO1,"[87.2582639949905, None, None, None, None, None, None, None, None, None, 96.7104320620248, None, None, None, 100.119060949908, None, None, 97.7922575780043, None, None]","[-0.252675, -0.298499, 0.170982, -0.124255, -0.298159, 0.300266, -0.305521, -0.243363, -0.184078, -0.183511, 0.155691, 0.142383, 0.122731, 0.128266, 0.144407, 0.156852, 0.14518, 0.154549, 0.141333, 0.127421]"
CC[C@@H]1COC[C@H](O)[C@@H]1O,"[87.8782428870303, None, None, None, None, None, None, None, None, None, 99.7262403160439, None, None, 96.2115624070715, None, None, 95.4692192600553, None, 95.3863880720504, None, None, 103.066470723029, None, 103.632483841026]","[-0.465876, -0.25087, -0.156124, -0.164663, -0.30743, -0.118042, -0.048193, -0.487068, 0.079396, -0.486664, 0.143944, 0.161218, 0.142449, 0.157177, 0.136648, 0.151316, 0.14159, 0.162347, 0.143064, 0.132441, 0.127782, 0.320856, 0.151979, 0.332724]"
CCC(CC)[C@H](O)C#N,"[None, 86.9238016979788, None, None, None, None, None, None, None, None, None, None, None, 96.321376482044, None, None, None, None, None, None, 105.087049703028]","[-0.45438, -0.2736, -0.150011, -0.291383, -0.462912, 0.108768, -0.456363, -0.292424, 0.049151, 0.15006, 0.142479, 0.149577, 0.158377, 0.165094, 0.161583, 0.171961, 0.154169, 0.153194, 0.153011, 0.150023, 0.187427, 0.326198]"
COCCOCCN1CC1,"[84.4765165979511, 85.4435079670066, 82.6109323410242, 85.2753355549675, 85.0500598240012, 81.8692167029707, 79.5273531150335, None, None, None, 95.4754943500038, None, None, 94.8643005839774, None, 94.9659570420061, None, 94.2957774300217, None, 94.4520271710196, None, 104.934565016021, None, None, None]","[-0.246501, -0.310255, -0.077782, -0.084192, -0.31302, -0.075192, -0.200349, -0.249182, -0.187143, -0.190732, 0.126926, 0.13949, 0.126514, 0.120192, 0.119204, 0.122604, 0.120458, 0.128882, 0.117808, 0.14408, 0.135688, 0.127706, 0.13504, 0.141159, 0.128596]"
CCc1cc(CO)co1,"[76.0716610519835, 110.169245094002, None, None, 105.715186212012, 84.5386399890083, None, None, None, 100.99945607704, None, None, 84.3202668570246, None, 118.693954859024, 85.2841206810166, None, 103.86717220704, 117.763359012019]","[-0.41466, -0.301311, 0.254228, -0.257288, -0.060266, -0.053416, -0.461168, -0.04698, -0.251983, 0.140038, 0.140647, 0.151945, 0.14777, 0.143637, 0.155332, 0.114168, 0.131819, 0.311864, 0.155624]"
CNC1=CC(=O)N(C)C1=O,"[80.489951920993, 118.172494880021, None, None, None, None, None, None, None, None, 90.3518833650272, None, None, None, None, 93.7630222890113, None, None]","[-0.326534, -0.336655, 0.147876, -0.28629, 0.261666, -0.322885, -0.128161, -0.33284, 0.253869, -0.33957, 0.163799, 0.152064, 0.163817, 0.267217, 0.171337, 0.156006, 0.155983, 0.179302]"
CCc1cccn1CCO,"[75.5351408569826, 107.963550958971, None, None, None, None, 80.188120092006, 81.414900187012, 97.3586488589933, None, 99.3585200420093, None, None, 84.6327663389847, None, 117.273274483008, 117.458389638004, 117.381206030985, 95.0889488059809, None, 95.9266733210417, None, None]","[-0.377531, -0.352272, 0.100175, -0.202528, -0.190859, -0.212377, -0.067453, -0.283622, -0.031931, -0.465926, 0.1494, 0.14023, 0.127637, 0.13972, 0.153577, 0.136794, 0.137224, 0.182964, 0.153591, 0.171016, 0.1284, 0.130147, 0.333625]"
CNCc1nc(N)n[nH]1,"[None, None, None, None, None, 114.466426726032, None, None, None, 92.7928933750351, None, None, None, 78.7956776209903, None, 97.0455218679278, None, 91.8717101630423]","[-0.328501, -0.406319, -0.20099, 0.181688, -0.358124, 0.340689, -0.541762, -0.295012, -0.126271, 0.133686, 0.145089, 0.14747, 0.228977, 0.157372, 0.156847, 0.251136, 0.249871, 0.264153]"
C=C(C#N)[C@H](CC)CO,"[None, None, None, None, None, 90.7798445030168, None, 95.7729336159662, 111.642008716993, None, None, 97.3197433009846, None, 100.258995456983, None, None, 93.197636680012, None, 102.984894552985]","[-0.231782, 0.097293, -0.244049, 0.041855, -0.185407, -0.277667, -0.422758, -0.105185, -0.463198, 0.139525, 0.149584, 0.157465, 0.141267, 0.164255, 0.148045, 0.157184, 0.14057, 0.151722, 0.122879, 0.318402]"
CCOC(=N)n1ccnc1,"[92.0103896520489, None, 105.469202684026, None, 96.3125913560305, None, None, None, None, None, 101.642652802021, None, None, 97.1565909610755, None, 101.288110217024, None, 115.982488470021, 114.610126287026]","[-0.407843, -0.088984, -0.294386, 0.35788, -0.409106, -0.0675, -0.12168, -0.120627, -0.262759, -0.00734, 0.146553, 0.146556, 0.143177, 0.146251, 0.146191, 0.214656, 0.153656, 0.147561, 0.177747]"
C[C@@H]1OC(=O)N(C)[C@H]1C,"[None, None, None, None, None, 93.7856126129899, None, None, None, None, None, None, None, 92.9271803010171, None, None, None, 100.925410015048, None, None]","[-0.447206, 0.065704, -0.267729, 0.383032, -0.354771, -0.188691, -0.353313, -0.065378, -0.461236, 0.159143, 0.144249, 0.152945, 0.133629, 0.1514, 0.147174, 0.181761, 0.150561, 0.162881, 0.153394, 0.152452]"
OCC1(CO)OCCO1,"[98.3469755339949, 86.780102136985, None, None, None, None, None, None, None, 106.741790936024, 94.3503707130265, None, None, None, None, 94.9684670779998, None, None, None]","[-0.460325, -0.040412, 0.185611, -0.04058, -0.4604, -0.350608, -0.097149, -0.096629, -0.350895, 0.322302, 0.124057, 0.136675, 0.124164, 0.136741, 0.322381, 0.136381, 0.136141, 0.136374, 0.136172]"
CC1=C(CN)N(C)ON1,"[None, None, None, 73.5641350880008, None, None, None, None, None, 87.5023649960162, None, None, 75.4008539310006, None, 100.411480144026, None, 94.9195213760163, None, None, 59.4087870659986]","[-0.445643, 0.112892, -0.031909, -0.183526, -0.507787, -0.054084, -0.333025, -0.192835, -0.226078, 0.147291, 0.136754, 0.165424, 0.13474, 0.14831, 0.226354, 0.238986, 0.146759, 0.127585, 0.159091, 0.230702]"
CCC[C@H](N)[C@H](C)O,"[None, 88.7247525279976, None, None, None, None, None, 100.087685500023, None, None, 96.6043830410072, None, 98.0934618980286, None, None, 100.007364348012, None, None, 100.862659115028, None, None, 105.439082252031]","[-0.432455, -0.248206, -0.329815, -0.084127, -0.590405, 0.126609, -0.45041, -0.482226, 0.13959, 0.143233, 0.137356, 0.11766, 0.139047, 0.15029, 0.146949, 0.163403, 0.235895, 0.242916, 0.105659, 0.138714, 0.141598, 0.155484, 0.333241]"
CO[C@@H](C)/C(N)=N/C#N,"[85.7108268009737, None, None, None, 117.319710149034, None, None, None, 96.7223547330304, None, None, None, 101.978997626028, None, None, 111.405437824056, None]","[-0.265704, -0.325202, -0.003549, -0.408806, 0.319412, -0.484529, -0.306142, -0.13036, -0.0469, 0.150666, 0.155802, 0.140125, 0.165347, 0.148712, 0.153358, 0.168226, 0.282532, 0.287012]"
C[C@@H](CNC=O)C(N)=O,"[None, None, None, 99.5078671840246, None, None, 101.866673515026, None, 100.885249439043, None, None, None, 92.1133011280388, None, 110.430916347019, 96.1594791600247, 113.875940757025, None]","[-0.43991, -0.166647, -0.279359, -0.313423, 0.239848, -0.422508, 0.324306, -0.499234, -0.366307, 0.165014, 0.131966, 0.158993, 0.179755, 0.210699, 0.172767, 0.25328, 0.108003, 0.29384, 0.248917]"
CC(=O)C=C=NC(C)=O,"[None, None, None, None, None, 57.5419477910035, None, None, 95.6417842350476, None, None, None, 96.0647253010142, None, None]","[-0.490445, 0.289868, -0.302316, -0.323585, 0.127923, -0.1172, 0.326032, -0.428237, -0.260796, 0.170227, 0.16803, 0.16159, 0.181029, 0.173613, 0.160483, 0.163784]"
C=CCCC[C@H](O)CO,"[None, None, 73.9996263339714, 89.4846659270052, None, None, None, 97.4828956410007, 109.50847811703, None, 105.621687371034, 84.242455741007, None, 95.5407552860173, None, 97.3122131930392, None, None, 104.991040826021, 94.1690206120207, None, 103.295511508021]","[-0.299951, -0.117153, -0.291101, -0.282523, -0.318747, 0.093273, -0.484744, -0.119622, -0.493322, 0.124146, 0.12921, 0.13618, 0.151595, 0.150562, 0.168514, 0.141899, 0.154469, 0.141538, 0.119049, 0.327538, 0.13078, 0.116798, 0.321611]"
CC#CC[C@H](O)C(C)=O,"[126.555387611008, None, 124.509708271001, None, None, None, 87.1967681130031, None, 90.1881035160127, None, None, 87.7502310510325, None, None, 106.134362224023, 94.3089551190241, None, None]","[-0.498816, -0.031382, -0.030373, -0.270374, -0.01777, -0.474569, 0.273757, -0.488693, -0.328223, 0.168421, 0.16095, 0.168874, 0.176568, 0.176973, 0.158963, 0.340115, 0.182286, 0.162847, 0.170447]"
CNC(=O)c1ccn[nH]1,"[98.4097264339792, 101.347723571981, None, 110.472331941022, None, None, None, None, None, 92.4157604660599, None, None, None, 118.426008516023, None, 109.275044769048]","[-0.294312, -0.356506, 0.337453, -0.404807, 0.085118, -0.210141, -0.113434, -0.210202, -0.099384, 0.161816, 0.16181, 0.137697, 0.244632, 0.13804, 0.146498, 0.275723]"
CCC[C@H]1N[C@@H](CO)[C@H]1O,"[89.3742243429987, 87.8951856299876, None, None, None, None, 99.977871425015, None, None, None, 99.7569882570376, None, None, 97.6767959220105, None, 97.9836478230562, None, None, 100.297901015063, None, 92.9936962550275, None, 108.522033969023, None, None]","[-0.431179, -0.245907, -0.27638, -0.013771, -0.473787, -0.031418, -0.101265, -0.50156, -0.008593, -0.465589, 0.140541, 0.132358, 0.142086, 0.160042, 0.124122, 0.14241, 0.123564, 0.138258, 0.212714, 0.134225, 0.122616, 0.155019, 0.339242, 0.139406, 0.342845]"
CN1CCCO[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 92.470353749029, None, None, 91.0741462240228, None, 100.125963549033, None, 94.6095319300143, None, 102.152817619017, None, None, None]","[-0.377934, -0.189777, -0.234534, -0.250047, -0.119044, -0.29729, 0.339974, -0.482524, -0.465197, 0.137538, 0.16433, 0.145583, 0.137855, 0.16278, 0.134626, 0.135491, 0.137081, 0.133411, 0.161642, 0.157666, 0.149259, 0.31911]"
CNC1CC=CC1,"[82.8286779640095, 80.1780799480314, None, None, None, None, None, 91.1387796509666, None, None, 93.3614165290265, 88.4837890719639, None, None, None, None, None, None]","[-0.330851, -0.375446, -0.024696, -0.259201, -0.159531, -0.148568, -0.278005, 0.140042, 0.125261, 0.14798, 0.208889, 0.119475, 0.145938, 0.141304, 0.135562, 0.135629, 0.140051, 0.136166]"
CC(=O)C(C)(C)CN,"[82.9334719670303, None, 79.9490391630032, 77.1453289510193, None, 68.0853540089936, 86.0766645480131, 94.4375944640203, None, None, None, None, None, None, None, None, 88.7322826360143, None, 98.342582971006, None]","[-0.486219, 0.25584, -0.298484, 0.051898, -0.496857, -0.477769, -0.239936, -0.56131, 0.172383, 0.154787, 0.162697, 0.167197, 0.167108, 0.143172, 0.157887, 0.1505, 0.178618, 0.169449, 0.155883, 0.236067, 0.237087]"
COC[C@H](C)n1cccc1,"[84.3434846900016, 85.8902943749843, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.245403, -0.310734, -0.049767, -0.165021, -0.405721, 0.00219, -0.124888, -0.228761, -0.223593, -0.121187, 0.14195, 0.129535, 0.127387, 0.135571, 0.137415, 0.146931, 0.158581, 0.132867, 0.165085, 0.167977, 0.134385, 0.134651, 0.160549]"
COc1nocc1C(=O)O,"[76.1770825640027, 108.537721693984, None, None, None, None, 115.472323653025, None, None, None, None, None, None, 117.540593317011, 113.00809581004]","[-0.258233, -0.25066, 0.28636, -0.177445, -0.126522, 0.062145, -0.12897, 0.318433, -0.290866, -0.423492, 0.1531, 0.15413, 0.153125, 0.186309, 0.342586]"
CCC[C@H](C)N(C)C=O,"[88.6582365740229, 88.063358041991, None, None, None, 93.520176306018, 95.8306644439631, None, 100.013011928998, None, None, 96.2718032709908, None, 96.8246387000218, None, None, 99.6879622669979, None, None, 91.9194008469933, None, None, 92.335439314013]","[-0.419166, -0.236931, -0.335804, -0.129772, -0.404626, -0.118801, -0.343019, 0.183967, -0.379598, 0.138176, 0.133718, 0.146, 0.145696, 0.1329, 0.153041, 0.163257, 0.194152, 0.145455, 0.130685, 0.16382, 0.159372, 0.156428, 0.142575, 0.078474]"
C[C@H](CC(=O)O)N(C)C,"[None, None, 94.6264746730072, None, 111.732997522013, None, 77.8945746969825, None, 100.245817768016, None, None, None, 92.331046751024, None, 111.927525312022, 90.4058491390336, None, None, None, None, None]","[-0.472662, -0.06805, -0.345914, 0.34829, -0.328134, -0.408756, -0.179634, -0.357942, -0.368279, 0.146574, 0.173002, 0.152707, 0.161249, 0.169317, 0.188421, 0.334341, 0.142256, 0.143626, 0.133519, 0.149413, 0.141909, 0.144746]"
CC[C@@H]1C[C@H](N)C(=O)O1,"[91.3245223150327, None, None, None, None, None, None, None, None, 100.53070685401, None, None, 98.3130900480091, None, None, 98.6280995659986, None, None, 100.61165551502, None]","[-0.430913, -0.253695, 0.035937, -0.330461, -0.059775, -0.532825, 0.288929, -0.297248, -0.235992, 0.133805, 0.144002, 0.165761, 0.139903, 0.13729, 0.139822, 0.160642, 0.163714, 0.158222, 0.244546, 0.228335]"
CN(C)/C=C/C1OCCO1,"[72.1754576710469, None, 98.2804595800559, None, 97.4690904430712, None, None, None, None, None, 89.8630538540843, None, None, None, None, None, 105.302285290091, 110.201875562098, 80.6041585590257, None, None, None, None]","[-0.327988, -0.148858, -0.377078, 0.040776, -0.405068, 0.272876, -0.34776, -0.130467, -0.075635, -0.329398, 0.143956, 0.140528, 0.144027, 0.142915, 0.159975, 0.159192, 0.160224, 0.149748, 0.127541, 0.123964, 0.12493, 0.117825, 0.133775]"
CCC/N=C/CCN,"[90.5922193119911, 77.0304948039882, 76.0773086330049, None, None, 71.0277437099841, 86.9376068960153, None, None, None, 98.4059613800244, None, 85.0086442299987, None, 95.1360119810048, 86.5479238070004, None, 89.8825066329995, None, 98.0896968440024, None]","[-0.441119, -0.208424, -0.184931, -0.177286, -0.09994, -0.236448, -0.156021, -0.550675, 0.142567, 0.141504, 0.132841, 0.126267, 0.135326, 0.128071, 0.136859, 0.105534, 0.149486, 0.13837, 0.130621, 0.129651, 0.229617, 0.228132]"
CC1(C)C[C@@H]1/C=N/O,"[95.6599819960017, None, None, None, None, None, 62.9912359470139, None, None, None, None, None, None, None, 107.995553918033, None, None, 102.272044329037, 82.7383166680236]","[-0.418106, -0.007808, -0.420864, -0.254591, -0.097169, -0.068772, -0.09938, -0.370681, 0.1243, 0.147465, 0.159093, 0.149773, 0.146138, 0.133185, 0.142593, 0.142693, 0.137928, 0.124673, 0.329528]"
CC1=NN(C)NN1C,"[None, None, None, 55.20824182001, None, None, 48.1726109120097, None, 87.5695084589894, None, None, 95.0682410089976, None, None, 60.61925192701, 91.8848878520091, None, None]","[-0.489595, 0.169397, -0.178908, -0.060743, -0.311329, -0.197007, -0.193843, -0.329705, 0.167574, 0.164891, 0.159804, 0.155534, 0.115574, 0.143418, 0.236189, 0.138147, 0.158358, 0.152243]"
CCn1nnnc1CCN,"[86.8321853839605, None, None, None, None, None, 115.834396345967, 76.0409131109898, 89.0071315779981, None, 100.936077668021, None, None, 95.3644252569988, None, 91.448141588006, None, 91.7600135610033, None, 98.7492088030138, None]","[-0.389132, -0.242257, 0.035015, -0.126033, -0.09283, -0.180575, 0.080772, -0.26824, -0.167942, -0.580857, 0.148092, 0.162818, 0.137792, 0.196542, 0.170981, 0.151176, 0.172939, 0.160898, 0.138515, 0.235614, 0.256712]"
C[C@H](N)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, 101.201513974993, None, None, None, 99.9132379979998, None, 115.462911018013, 115.165471752015, 95.102126495019]","[-0.404381, -0.053068, -0.584865, 0.126536, -0.147729, -0.282051, 0.040838, -0.287243, 0.149047, 0.13581, 0.142677, 0.139747, 0.243885, 0.232752, 0.137033, 0.150553, 0.260458]"
Cc1cccnc1CCN,"[103.454271285048, None, None, None, None, None, 97.7382918039979, 71.6113270800088, 86.5309810640432, None, 89.9753779650504, None, None, 110.191207909054, 112.206766816994, 105.985015082044, 87.4189062990486, None, 90.9247990820432, None, 99.1206941310747, None]","[-0.492488, 0.031638, -0.120028, -0.157977, -0.081467, -0.244944, 0.185882, -0.34981, -0.155318, -0.55021, 0.139255, 0.162311, 0.174726, 0.137209, 0.139427, 0.138385, 0.155601, 0.16055, 0.145215, 0.123859, 0.230405, 0.227779]"
CN(C)C(C)(C)CC(=O)O,"[78.5302413140184, None, 76.2592862430448, 83.0194407000272, None, 80.0795610349947, 96.6382685270286, None, 114.042858150996, 93.4963309640426, None, None, None, None, None, None, None, None, None, None, None, 95.3236371720305, None, None]","[-0.359926, -0.293487, -0.360733, -0.011714, -0.445362, -0.476279, -0.378257, 0.348501, -0.318077, -0.389806, 0.157461, 0.165724, 0.162236, 0.170297, 0.155717, 0.156408, 0.160073, 0.164117, 0.162252, 0.187805, 0.170307, 0.166575, 0.168329, 0.173662, 0.364177]"
C[C@H]1OC(C)(C)OC[C@H]1N,"[None, None, None, 84.9615810550106, None, None, None, None, None, None, 100.566474867027, None, None, None, None, None, None, None, None, None, 93.9952006190315, None, None, 102.507987713012, None]","[-0.390221, -0.044228, -0.299206, 0.229071, -0.391084, -0.432719, -0.293219, -0.17887, 0.018948, -0.552112, 0.152466, 0.142535, 0.128136, 0.134664, 0.142413, 0.142608, 0.143317, 0.158722, 0.160606, 0.130465, 0.142575, 0.142123, 0.143642, 0.248183, 0.221187]"
CCc1ccnc(NN)c1,"[79.9233112939969, 100.512509092985, None, None, None, None, 85.9662229640066, 63.5039108000393, None, None, 100.22008989901, None, None, 87.4948348880353, None, 112.999938192989, 105.78232967502, 72.7490008970257, 80.168039804021, None, 111.210282525049]","[-0.401593, -0.349939, 0.156768, -0.198313, -0.07987, -0.291287, 0.276488, -0.274898, -0.472333, -0.248214, 0.138524, 0.143344, 0.143987, 0.146966, 0.142642, 0.141898, 0.133835, 0.234647, 0.2396, 0.250148, 0.167599]"
CO[C@H](CN)CO,"[None, None, None, None, None, 97.0022237470371, 94.6346322900222, None, None, None, 88.1399141400474, None, 99.7312603880313, None, 91.9852892920409, None, 104.287603237049]","[-0.240244, -0.358903, -0.061134, -0.120874, -0.560321, -0.057968, -0.464667, 0.144428, 0.132255, 0.139595, 0.141093, 0.136718, 0.122047, 0.241726, 0.226562, 0.12458, 0.13108, 0.324026]"
Cc1ccnc(C)c1C#N,"[106.263001568984, None, None, None, None, 102.334167719987, None, None, None, None, 90.9260541000043, None, None, 113.117282375907, 106.14753991299, 91.092971494011, None, None]","[-0.478798, 0.041932, -0.151075, -0.051537, -0.222884, 0.159319, -0.505415, 0.153194, -0.292237, 0.046941, 0.142183, 0.17974, 0.179732, 0.145025, 0.150526, 0.170226, 0.170208, 0.162921]"
CC(C)C(CN)C(C)C,"[None, None, 80.8946952260056, 76.3295672510101, 83.6325169930132, None, None, None, None, None, None, None, None, None, None, 92.9529081700235, 87.7828615190215, None, 97.4923082760126, None, None, None, None, None, None, None, None]","[-0.445638, -0.206849, -0.450642, -0.115277, -0.2546, -0.549789, -0.05933, -0.471248, -0.502471, 0.154036, 0.144679, 0.144882, 0.161623, 0.153323, 0.143084, 0.149315, 0.156184, 0.165036, 0.1562, 0.238304, 0.228625, 0.143092, 0.139192, 0.13687, 0.180242, 0.150939, 0.163955, 0.146263]"
CCC[C@@H]1CC[C@H](O)O1,"[89.2437024710072, 89.2901381369969, None, None, None, None, None, None, None, None, None, None, 97.1296080740366, None, 98.3407004440108, None, None, 97.574511955019, None, 98.8765931300132, None, None, 104.953390286009]","[-0.425039, -0.238599, -0.327595, 0.075763, -0.295533, -0.279486, 0.180472, -0.471517, -0.330441, 0.140949, 0.13261, 0.136343, 0.14545, 0.125169, 0.138873, 0.148909, 0.128469, 0.143132, 0.155508, 0.14892, 0.143752, 0.11163, 0.31226]"
C#CC(=O)NCCCCN,"[None, 118.370787723984, None, None, None, 84.1633896069569, None, 83.3865334649922, 89.3629291809915, None, None, None, None, None, None, None, None, 90.6204572169912, None, None, None]","[-0.10631, -0.093332, 0.24926, -0.369592, -0.337969, -0.174162, -0.320078, -0.244865, -0.212645, -0.617712, 0.211374, 0.268528, 0.174432, 0.163423, 0.149143, 0.177552, 0.146386, 0.145285, 0.16181, 0.137623, 0.24398, 0.247867]"
Cc1cn(C)nc1CO,"[None, None, None, 94.2305164940081, None, None, None, 85.6154454330005, None, 90.40333910304, None, None, 117.669860171041, 92.863174383036, None, None, 81.7744628440315, None, 103.94184577803]","[-0.478006, -0.054328, -0.091002, 0.04632, -0.305319, -0.32416, 0.107477, -0.074853, -0.484335, 0.157373, 0.157343, 0.138544, 0.15841, 0.1611, 0.139846, 0.161116, 0.124226, 0.124225, 0.336025]"
CCC[C@]1(C)C=CC(=O)N1,"[88.8389591660303, 88.4630812750162, None, None, None, None, None, None, None, None, 100.146043837018, None, None, 96.7336498950375, None, 97.551294122042, None, 100.801790742039, None, None, 113.488140195041, 116.441825058038, 107.504841880059]","[-0.426791, -0.255243, -0.307047, 0.168355, -0.396392, -0.236838, -0.122618, 0.262238, -0.352305, -0.380891, 0.147655, 0.138217, 0.13528, 0.153316, 0.143102, 0.150382, 0.152663, 0.150128, 0.162339, 0.144764, 0.168098, 0.155658, 0.24593]"
Cc1ccc(C=N)c(C)c1,"[102.900180837985, None, None, None, 107.252583262018, None, None, 101.440594904032, None, None, 88.6080358540069, None, None, 111.156944260005, None, None, 89.7915178280152, 90.2132038760206, None, None, 110.946101236003]","[-0.484631, 0.127011, -0.1665, -0.184452, 0.134622, -0.152781, -0.331809, 0.098711, -0.547836, -0.209573, 0.138966, 0.158363, 0.157205, 0.145495, 0.17003, 0.11341, 0.214094, 0.170013, 0.141767, 0.170014, 0.137879]"
CNC[C@H](C)OC,"[83.6977779290267, 84.2167278720006, None, None, None, 84.2562609389721, 91.2435736540231, None, None, 94.1916109359993, 90.1736708090134, None, None, 100.200009611025, None, None, 94.7381712750105, None, None]","[-0.330099, -0.363938, -0.164207, 0.033375, -0.436902, -0.32634, -0.249308, 0.138016, 0.136376, 0.122299, 0.222075, 0.127564, 0.126651, 0.127711, 0.14236, 0.149851, 0.145001, 0.128364, 0.141265, 0.129885]"
NC[C@H](O)CC1CC1,"[90.1699057550229, None, None, None, 97.7684122359932, None, None, None, 99.6879622670336, None, 93.0332293220347, None, None, 105.847590611034, 96.8811145100219, None, 104.056052416027, None, None, None, None]","[-0.594425, -0.203301, 0.114482, -0.491139, -0.343631, -0.105996, -0.272213, -0.264028, 0.238522, 0.241461, 0.148008, 0.127461, 0.108321, 0.332014, 0.145092, 0.147444, 0.149058, 0.13301, 0.129324, 0.131415, 0.129123]"
CCN(CC)CC(=N)N,"[81.4569432900128, None, None, None, 74.2048217769884, 88.2271378910412, None, 104.127588442025, 99.3604025690402, None, None, 90.7666668140144, None, None, None, None, None, None, 88.3884077040264, None, 94.1715306480143, 104.54550943604, None]","[-0.377146, -0.260007, -0.219913, -0.219143, -0.385501, -0.332761, 0.249025, -0.388697, -0.531924, 0.139529, 0.12641, 0.141552, 0.177919, 0.141478, 0.139819, 0.133399, 0.126052, 0.138212, 0.1445, 0.171822, 0.167016, 0.223137, 0.252815, 0.242406]"
CN[C@H](C)c1ccon1,"[84.7664257560039, None, None, None, None, None, None, None, None, 93.4844082930013, None, None, 95.2521011459971, None, 101.61253236999, None, None, 120.92788689902, 116.907436736004]","[-0.329139, -0.375838, -0.087077, -0.447545, 0.115401, -0.245264, 0.02754, -0.131982, -0.116658, 0.159459, 0.140602, 0.133301, 0.209771, 0.165118, 0.140991, 0.153233, 0.155647, 0.168114, 0.164326]"
C[C@H](N)c1ccnn1C,"[None, None, None, None, None, None, None, 93.4354625910179, None, 101.158215853996, None, None, None, 99.2254881340241, None, 118.505702159, 115.213789945, 92.8311714240098, None, None]","[-0.374765, -0.136735, -0.534286, 0.120578, -0.235494, -0.115392, -0.267109, 0.075402, -0.350672, 0.129359, 0.144229, 0.157295, 0.156802, 0.231881, 0.232353, 0.140158, 0.140339, 0.166523, 0.143914, 0.17562]"
COC1(CO)CC1,"[72.6975451590129, 94.2719320880105, 92.1609918119897, 94.0755217710071, None, None, None, 95.0632209370459, None, None, 91.3301698960185, None, 103.956905994028, None, None, None, None]","[-0.239789, -0.327364, 0.065477, -0.036515, -0.464407, -0.306572, -0.247056, 0.13811, 0.146997, 0.132607, 0.121693, 0.111746, 0.323137, 0.151523, 0.142888, 0.14448, 0.143046]"
CC(=O)c1cocc1C,"[None, None, None, None, None, None, None, 111.212792561007, None, 95.502477237007, None, None, 116.837783237002, 118.503192123006, 91.2347885280453, None, None]","[-0.512449, 0.272408, -0.31365, -0.012188, -0.016341, -0.21591, -0.017621, -0.018875, -0.443315, 0.164144, 0.164234, 0.162766, 0.172826, 0.155698, 0.164545, 0.164558, 0.12917]"
CNCC1CC(O)C1,"[80.071403417944, 82.583949454021, 82.0668820380423, None, None, 98.0702440650159, None, None, 91.6884775350412, None, None, 90.3525108740256, 90.2546194700231, None, 97.7401743310288, None, None, 94.0943470410309, 101.566096704036, None, None]","[-0.328959, -0.354426, -0.193799, -0.144012, -0.283362, 0.012082, -0.45541, -0.245148, 0.138781, 0.123566, 0.140037, 0.210658, 0.136691, 0.121167, 0.137047, 0.144832, 0.141456, 0.113668, 0.309188, 0.132919, 0.143025]"
C=CCOCC[C@@H](C)CO,"[None, 98.0896968439668, 73.1173486799518, 88.5452849540227, 88.509516941006, None, None, None, 98.8728280759871, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.309688, -0.094773, -0.114727, -0.343441, -0.126982, -0.367024, -0.082283, -0.448318, -0.100516, -0.484994, 0.128967, 0.135782, 0.157032, 0.125951, 0.140672, 0.134654, 0.156045, 0.146918, 0.181292, 0.127952, 0.138952, 0.135095, 0.165012, 0.13222, 0.130616, 0.335588]"
CCc1c[nH]c(C)cc1=O,"[78.4191722209778, 106.470707047959, None, None, None, 105.173645944988, None, None, None, None, None, None, None, 86.3006852610183, None, 111.15129667902, 90.8877760510296, 91.6200790540356, None, None, 114.524785062992]","[-0.419678, -0.278438, -0.069894, -0.014481, -0.298996, 0.277891, -0.491345, -0.291751, 0.242107, -0.394982, 0.132601, 0.175786, 0.123449, 0.12064, 0.154277, 0.157072, 0.246188, 0.162448, 0.158981, 0.162058, 0.146067]"
Cc1ccc([C@H](O)CN)o1,"[112.066832309955, None, None, None, None, None, None, 90.7509790890183, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.476836, 0.208909, -0.204993, -0.201582, 0.192184, 0.041792, -0.480063, -0.204035, -0.594831, -0.279437, 0.152595, 0.146803, 0.154722, 0.142496, 0.157347, 0.1227, 0.338033, 0.14233, 0.15757, 0.243662, 0.240635]"
CC(=O)Cc1ncc[nH]1,"[87.1534699919697, None, 74.7331843550099, 104.942095124002, None, None, None, None, None, 95.0588283740213, None, None, 77.7922907300267, None, 115.695089348033, 119.020887048019, 97.0900750070294]","[-0.470959, 0.332648, -0.348257, -0.382389, 0.249579, -0.305137, -0.122014, -0.093096, -0.280709, 0.162051, 0.159505, 0.172296, 0.185239, 0.180183, 0.137672, 0.150774, 0.272613]"
CCCNC(=O)CCCN,"[88.0639855510251, 79.5097828630065, 98.4109814520117, 99.0654733390357, None, 88.9468907140075, 86.522195937994, 82.0198188630185, 87.9158934270423, 100.134748675011, None, None, 98.3934112000204, None, 91.3207572610422, None, 107.237523046056, 91.9369710990559, None, 95.0902038240491, None, 90.2985451000192, None, 98.1687629780168, None]","[-0.435047, -0.236475, -0.196897, -0.349415, 0.310792, -0.397241, -0.299336, -0.283628, -0.183788, -0.612628, 0.131505, 0.147195, 0.141074, 0.162875, 0.10907, 0.164089, 0.145679, 0.277306, 0.15923, 0.158246, 0.146245, 0.164554, 0.13248, 0.153292, 0.248654, 0.242169]"
Cc1ccoc(=O)c1O,"[106.895530641028, None, None, None, None, None, None, 119.216669856024, None, 85.7346721430562, None, None, 114.750060794029, 112.909576897039, None]","[-0.472762, 0.05258, -0.183972, 0.01052, -0.187911, 0.321651, -0.363213, 0.09955, -0.440988, 0.160057, 0.172512, 0.16, 0.157368, 0.160432, 0.354176]"
CCc1nnc(C(=O)O)o1,"[81.919417423058, 117.205503511001, None, None, None, 110.546378003049, None, 113.316830238045, None, None, 102.377465840913, None, None, 88.3664448890462, None, 115.238890304972]","[-0.42988, -0.298796, 0.285345, -0.18969, -0.174249, 0.194005, 0.297618, -0.264584, -0.366764, -0.213764, 0.152632, 0.153832, 0.162485, 0.16171, 0.17109, 0.35901]"
COC(OC)c1cnco1,"[None, 73.7718405670115, None, None, 105.479870336999, None, None, None, None, None, None, None, None, 83.776216554007, None, None, None, None, 117.24252654205]","[-0.233599, -0.296566, 0.073364, -0.290066, -0.248949, 0.223914, -0.124009, -0.243484, 0.092298, -0.25864, 0.144898, 0.125398, 0.146288, 0.150164, 0.146548, 0.119435, 0.155892, 0.157712, 0.159404]"
CC(C)(C)OCCNN,"[85.0513148420337, None, None, 79.1069220850605, 82.1202203030147, 75.068901670054, 65.6255187290332, 65.6518741070737, 100.100863189061, None, None, None, None, None, None, None, None, 89.8373259850422, None, 87.7150905470499, None, 75.575928942058, 77.7295398300425, None]","[-0.458126, 0.090912, -0.395054, -0.414548, -0.316583, -0.128412, -0.169192, -0.311244, -0.459108, 0.16362, 0.151467, 0.151851, 0.14772, 0.147653, 0.132677, 0.140003, 0.147254, 0.152636, 0.139485, 0.132612, 0.122483, 0.141892, 0.227669, 0.232822, 0.229511]"
CCNC(=O)c1cn[nH]c1,"[None, None, 97.2406771670058, None, 108.424770074019, None, None, None, None, None, None, None, None, None, None, None, 113.163090533041, 111.510859336039, 117.498550214046]","[-0.407711, -0.166061, -0.364307, 0.331227, -0.388827, -0.064133, -0.081334, -0.209301, -0.103726, -0.097446, 0.123934, 0.171599, 0.135625, 0.162379, 0.13847, 0.233272, 0.162479, 0.256285, 0.167576]"
CCn1ccc(CN)n1,"[84.1552319900132, None, None, None, None, 100.001089257992, 77.6749465470019, None, None, 101.599354681023, None, None, 90.9455068789909, None, 117.277039536999, 118.899777811004, 79.9082510779992, None, 99.1024963700136, None]","[-0.395983, -0.186336, 0.086364, -0.095337, -0.26005, 0.072492, -0.19831, -0.509189, -0.293027, 0.160928, 0.136906, 0.137712, 0.136521, 0.153442, 0.158434, 0.144467, 0.147372, 0.14806, 0.228576, 0.226958]"
CCC(CC)(CO)CNC,"[None, 84.9672286359606, None, None, 85.545791933998, 97.4050845249831, 80.388295463, 84.4093731350136, 82.3800090290008, None, None, None, None, None, None, None, None, None, None, 91.6458069230063, None, 105.049399163016, 90.4654624939901, None, 92.5544399549951, 93.0727623890419, None, None]","[-0.425389, -0.388701, 0.065478, -0.338982, -0.441572, -0.049694, -0.491487, -0.294885, -0.430781, -0.326333, 0.140267, 0.151996, 0.147032, 0.169524, 0.169057, 0.155263, 0.159182, 0.147602, 0.14752, 0.148367, 0.123021, 0.121367, 0.344499, 0.171134, 0.165092, 0.237603, 0.147314, 0.131263, 0.145243]"
CCCn1cc(N)c(C)n1,"[90.8419678940026, None, 80.0965037780233, None, None, 107.708154796009, None, 109.146405424016, None, None, 100.900937164039, None, None, 97.7891200330479, None, 90.9191515010218, None, 113.606111886921, 85.2659229200269, None, None, None, None]","[-0.454288, -0.212923, -0.24395, 0.088795, -0.165458, 0.088799, -0.569935, 0.135821, -0.533961, -0.278955, 0.144672, 0.166772, 0.133164, 0.127698, 0.157709, 0.156517, 0.158831, 0.161328, 0.243394, 0.231849, 0.157135, 0.162637, 0.144348]"
CNCC(=O)NCC1CC1,"[82.0781772000138, 81.630763283002, 81.5931127430257, None, 99.7249852980471, None, 90.520055776995, None, None, None, 92.700649552054, None, None, 92.4314481910203, 84.1426818100449, None, 108.459283069039, 90.5307234300394, None, 105.306677853044, None, None, None, None]","[-0.321828, -0.420648, -0.199436, 0.302558, -0.401256, -0.322078, -0.250626, -0.105413, -0.273303, -0.260173, 0.141962, 0.133844, 0.146223, 0.229663, 0.15352, 0.156443, 0.262366, 0.161821, 0.16968, 0.16253, 0.136619, 0.133801, 0.134248, 0.129481]"
CN1C(=NC(C)(C)C)N1C,"[70.2126095190089, None, None, 76.9551937240357, 76.9551937240357, None, None, None, None, None, None, None, None, 99.8630372780196, None, None, None, None, None, None, None, None, None, None, None]","[-0.335328, -0.244504, 0.220426, -0.134382, 0.02188, -0.419601, -0.407716, -0.383236, -0.220192, -0.305375, 0.160277, 0.147994, 0.153932, 0.148308, 0.129525, 0.161186, 0.134395, 0.145898, 0.159843, 0.143249, 0.13252, 0.150183, 0.155837, 0.145524, 0.139356]"
CCN(C)[C@@H](C)C(=O)O,"[83.0238332630518, 79.0504462749891, 78.9180418760024, None, None, None, None, 110.352477722003, 99.7337704240249, None, None, 91.6464344320404, None, 92.7288874570183, None, None, None, 100.351866789034, None, None, None]","[-0.410047, -0.23243, -0.292985, -0.355005, -0.138395, -0.435995, 0.337314, -0.307115, -0.378639, 0.139384, 0.142046, 0.1499, 0.160747, 0.177069, 0.146784, 0.150957, 0.146755, 0.168981, 0.156089, 0.175381, 0.150192, 0.349011]"
CN(O)CC[C@H](N)C(=O)O,"[74.267572677044, 63.3225606989978, 69.8097487410273, 87.6899901870419, None, None, None, None, 110.392638298009, 94.3892762710353, None, None, 70.7246568630715, 93.2729377600715, None, 96.8089509749187, None, None, 101.615669915053, None, None]","[-0.319355, -0.106449, -0.431644, -0.213455, -0.361524, -0.022371, -0.634263, 0.382993, -0.383689, -0.379511, 0.134534, 0.129245, 0.150037, 0.366648, 0.147134, 0.153812, 0.137183, 0.197741, 0.178665, 0.253328, 0.254407, 0.366532]"
Cc1cnc(N)c(O)c1C,"[104.207282085038, None, None, None, 105.200001323028, None, 112.568839510008, None, 105.758484333045, None, 89.3051983530302, None, None, 107.231875464928, 85.4692358360486, None, 74.708711504036, 89.9960857619267, None, None]","[-0.487307, 0.096336, -0.114212, -0.266832, 0.302754, -0.623725, 0.125151, -0.466953, 0.01956, -0.501095, 0.161194, 0.139037, 0.155567, 0.127608, 0.257528, 0.251346, 0.337913, 0.153144, 0.16919, 0.163795]"
CNC[C@@H]1CCCNC1,"[84.0523205139877, 83.3112323850039, None, None, None, None, None, None, None, 91.9915643820251, None, None, 93.1311207260372, 90.078916950003, None, None, 97.1641210690208, None, 98.6864579030296, None, 90.6907382250277, None, 94.8787332910123, 91.5284627400172, None]","[-0.325665, -0.354316, -0.216214, -0.100955, -0.264725, -0.246642, -0.201499, -0.356761, -0.263389, 0.120758, 0.140201, 0.138298, 0.209062, 0.145747, 0.122392, 0.13637, 0.155218, 0.138509, 0.135021, 0.136724, 0.134317, 0.131715, 0.206301, 0.14464, 0.134892]"
COc1cc(O)[nH]c(=O)c1,"[None, 107.553787581971, None, None, 116.59995732596, None, None, None, None, None, 98.1361325099922, None, None, 118.026912791996, 77.0988932850295, 90.774196922031, 115.326114055966]","[-0.29769, -0.270339, 0.3122, -0.307325, 0.356193, -0.415109, -0.290772, 0.240565, -0.379679, -0.346468, 0.155077, 0.158859, 0.158879, 0.163208, 0.342524, 0.260704, 0.159173]"
CCN1C[C@H](N)CC1=O,"[None, 95.6191939109977, None, None, None, None, None, None, None, 100.438463031029, None, None, 90.9988451440346, None, 90.9122489020035, None, None, 99.0974762980263, None, 94.4639498420251, None]","[-0.415363, -0.209432, -0.129634, -0.220903, 0.007513, -0.571323, -0.308022, 0.255228, -0.374882, 0.140954, 0.159231, 0.135051, 0.171087, 0.141018, 0.15737, 0.143099, 0.12966, 0.231042, 0.236736, 0.165124, 0.156448]"
Cc1cn(CCN)nn1,"[110.914725786011, None, None, None, 77.2557705349545, 87.5306029010163, None, None, None, 91.8560224380463, None, None, 119.770760303016, 92.7370450740334, None, 89.9615727670495, None, 97.5801595360405, None]","[-0.466778, 0.064063, -0.146687, 0.094337, -0.204099, -0.165011, -0.555244, -0.152174, -0.178874, 0.156632, 0.1562, 0.132613, 0.169841, 0.163533, 0.170299, 0.151497, 0.135424, 0.238113, 0.236315]"
CNCCC(C)(C)C,"[82.3919317000064, 81.3766221380016, 79.9948473199946, 83.7391935230292, 85.7302795799959, None, None, 91.3182472250129, None, None, 92.9409854990179, 88.3413445290025, None, 97.7226040790019, None, 99.9634387180158, None, None, None, None, None, None, None, None]","[-0.328369, -0.353784, -0.197354, -0.285484, -0.010673, -0.466626, -0.428063, -0.442062, 0.139644, 0.138049, 0.120885, 0.204278, 0.144759, 0.12516, 0.158473, 0.144646, 0.149332, 0.155429, 0.15244, 0.147751, 0.145733, 0.146035, 0.145001, 0.147029, 0.147774]"
Cn1nnnc1CCN,"[None, None, None, None, None, 116.082262401019, 76.0578558540183, 88.9525382950289, None, 95.7252429320153, None, None, None, None, None, None, None, None]","[-0.351364, 0.03707, -0.129979, -0.092279, -0.181051, 0.097646, -0.284447, -0.168474, -0.586124, 0.192173, 0.16631, 0.176702, 0.157334, 0.171598, 0.139212, 0.160675, 0.236234, 0.258764]"
Cc1cc(C(=O)O)cnn1,"[102.604624098982, None, None, 105.525050985028, None, None, None, None, None, None, 91.6771823729984, None, None, 111.697857017995, 114.356612651024, 109.686063164045]","[-0.475317, 0.15486, -0.170857, -0.002811, 0.338113, -0.303471, -0.410085, -0.089262, -0.114864, -0.114373, 0.169008, 0.15629, 0.156348, 0.183295, 0.345013, 0.178113]"
CN(C1COC1)C1COC1,"[79.2437190470005, 81.6596286970361, None, None, None, None, None, None, None, None, None, 93.0608397180363, None, None, 92.75649785302, None, None, None, None, None, None, None, None, None]","[-0.353813, -0.198397, -0.12332, -0.051049, -0.318762, -0.057676, -0.125075, -0.049392, -0.318775, -0.057308, 0.148993, 0.149106, 0.143671, 0.129795, 0.108858, 0.128233, 0.126585, 0.112819, 0.13011, 0.1283, 0.107839, 0.126432, 0.112827]"
CC(=O)NC1CC(N)C1,"[88.4819065450043, None, 97.9918054399642, 99.5153972919699, None, None, 89.4488979139885, None, None, 97.3893967999871, None, None, 107.072488179009, 93.4379726270116, None, None, 91.3063245540073, 98.7052831730177, None, None, None]","[-0.467742, 0.397171, -0.400473, -0.375764, -0.127228, -0.206655, -0.05755, -0.554139, -0.207105, 0.161568, 0.117849, 0.161617, 0.234748, 0.17873, 0.14068, 0.138295, 0.125763, 0.230624, 0.230541, 0.140715, 0.138353]"
CC[C@]1(N)CCCOC1,"[None, None, None, None, None, None, None, None, None, 99.3302821370092, None, None, 97.2525998380114, None, 100.728999698009, None, 99.0861811360191, None, 97.6316152740176, None, 94.8442202960281, None, 95.294771758032, None]","[-0.439209, -0.292596, 0.196845, -0.575593, -0.339702, -0.328214, -0.112612, -0.310105, -0.168574, 0.144997, 0.161039, 0.140715, 0.140712, 0.138646, 0.239833, 0.227946, 0.155974, 0.165849, 0.143734, 0.16246, 0.139752, 0.127089, 0.137374, 0.14364]"
Cc1c(O)c(=O)ccn1O,"[110.157322422961, None, 120.746536797978, None, None, None, None, None, None, None, 86.7499817049897, None, None, 88.3796225780129, 115.388864956022, 113.382718683022, 70.5113038030395]","[-0.464319, 0.102356, 0.071513, -0.459223, 0.299666, -0.452953, -0.290257, -0.011646, 0.045498, -0.382663, 0.145216, 0.180521, 0.175245, 0.357851, 0.154675, 0.178449, 0.350073]"
CCC(CC)(CO)NC,"[None, 81.2567679189832, None, None, 81.6859840750053, 97.7062888450074, 84.3158742940357, 83.2026733279926, None, None, None, None, None, None, None, None, None, None, 92.2413129640366, None, 105.298520236029, 97.15031587102, 90.9373492620115, None, None]","[-0.456262, -0.281462, 0.038783, -0.341582, -0.441156, -0.037411, -0.47879, -0.432981, -0.34436, 0.149198, 0.140149, 0.151195, 0.147036, 0.164992, 0.163474, 0.168822, 0.136365, 0.15236, 0.150375, 0.131468, 0.121339, 0.330549, 0.217798, 0.140025, 0.158521, 0.151555]"
CNCC(=O)N(C)CCO,"[84.3510147980183, 79.5518259660074, 78.3990919329928, None, 90.8438504210335, 89.6936264240126, 92.0122721790085, 79.9026034970135, 97.9654500620308, 92.3260266790011, None, None, 92.8901572700036, 75.6750753640217, None, 90.3054476990374, None, None, 92.0781606240561, None, 90.9630771310179, None, 104.241167571023]","[-0.322681, -0.378122, -0.301947, 0.350936, -0.450089, -0.115878, -0.365675, -0.352482, 0.021206, -0.484749, 0.133501, 0.139561, 0.14647, 0.230438, 0.183855, 0.156053, 0.186709, 0.152514, 0.162223, 0.15442, 0.194575, 0.113722, 0.102824, 0.342619]"
CC(=O)N1CCCNC1,"[85.609170343052, None, None, None, None, None, None, None, None, 97.8801088380322, None, None, 90.9178964830249, None, 99.2963966509878, None, None, None, 97.7044063180478, 88.6099183810378, None]","[-0.524241, 0.331192, -0.392491, -0.122748, -0.28948, -0.244264, -0.208357, -0.331954, -0.206395, 0.158671, 0.168023, 0.167554, 0.168337, 0.171162, 0.140702, 0.135796, 0.145404, 0.152837, 0.21984, 0.167825, 0.192586]"
Cc1cnc(C)c(C=O)c1,"[104.820358377988, None, None, None, 98.8169797750211, None, None, None, None, None, 90.3230179510644, None, None, 105.461672576045, 91.1224644170435, None, None, 88.9205353360384, 110.481744576069]","[-0.46863, 0.076192, -0.072102, -0.226168, 0.197453, -0.55036, 0.002235, 0.083213, -0.28357, -0.158588, 0.162139, 0.141931, 0.162123, 0.141866, 0.165715, 0.167471, 0.167538, 0.110648, 0.180892]"
Cc1ccc(=O)[nH]c1C=O,"[105.334288248975, None, None, None, None, None, None, 98.6588475069923, None, None, 84.3246594200135, None, None, 109.78458207701, 114.172752514024, 95.809329138017, None]","[-0.462279, 0.051784, -0.121758, -0.196541, 0.257769, -0.365591, -0.263805, 0.141929, 0.0893, -0.288494, 0.128702, 0.168673, 0.168623, 0.156994, 0.163137, 0.268819, 0.102738]"
Cc1ccc2c(n1)CNC2,"[100.250210331005, None, None, None, None, None, None, None, None, None, None, 90.5495487000275, None, None, 111.980236067996, 109.840430378012, None, None, None, 77.5500722559962, None]","[-0.448502, 0.186786, -0.182662, -0.163046, -0.001436, 0.06815, -0.244307, -0.189251, -0.345976, -0.197558, 0.152482, 0.128469, 0.153578, 0.143096, 0.146715, 0.153712, 0.138475, 0.214559, 0.14914, 0.137579]"
C=CCn1cc(CO)nn1,"[None, 94.7689192160042, 81.440628056054, None, None, 106.83403475904, 86.146945556014, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.283569, -0.126397, -0.222245, 0.112498, -0.136572, 0.008478, -0.05489, -0.469392, -0.202894, -0.167701, 0.143483, 0.13502, 0.160912, 0.165524, 0.183834, 0.185304, 0.115811, 0.123855, 0.328941]"
NCc1ccnc(NN)c1,"[76.8692249910387, 93.646933124019, None, None, None, None, 86.3427283640191, 63.9958778560456, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.519734, -0.237843, 0.116866, -0.207985, -0.081082, -0.289871, 0.279124, -0.274158, -0.47197, -0.251345, 0.227916, 0.229007, 0.154678, 0.147196, 0.144762, 0.135952, 0.236102, 0.251037, 0.241008, 0.170341]"
CN(C)C1CC(N)C1,"[79.0698990539043, None, 82.5117859190248, None, None, 88.5609726790187, None, None, 91.8309220780383, None, None, None, None, None, 91.6577295940119, None, None, 92.1691494290404, 98.5471509050246, None, None, None]","[-0.347191, -0.194833, -0.347223, -0.046882, -0.338216, 0.047299, -0.591142, -0.338261, 0.131249, 0.139959, 0.145936, 0.13121, 0.139984, 0.145938, 0.147675, 0.145925, 0.150873, 0.120635, 0.230129, 0.230134, 0.145938, 0.150863]"
CCC[C@H](C)[C@H](N)CO,"[88.5214396120115, 85.9649679460098, None, None, None, None, None, 97.0549345030111, 99.3503624250299, None, None, 96.3477318600131, None, 95.6518243790223, None, None, 98.4505145190189, None, None, None, 99.2763163630384, None, 91.7575035250453, None, 104.942722633036]","[-0.430336, -0.254359, -0.363092, -0.092882, -0.462167, -0.089392, -0.593251, -0.048458, -0.483926, 0.144137, 0.137943, 0.137314, 0.146258, 0.141538, 0.163888, 0.149834, 0.134115, 0.129567, 0.153507, 0.151271, 0.177086, 0.234593, 0.23518, 0.118901, 0.131518, 0.331214]"
CNCCCOC(C)C,"[83.1700428600394, 82.873231103004, 81.6075454500249, 85.0789252380353, 86.0534467150361, 84.7984287149588, 85.4742559080003, None, 91.4393564620282, None, None, 93.6212052550127, 89.84611111102, None, 98.9060860530101, None, 92.8612918560408, None, 93.0978627490499, None, None, None, None, None, None]","[-0.32572, -0.357661, -0.172941, -0.267674, -0.130576, -0.302267, 0.032766, -0.432952, -0.409728, 0.122574, 0.138773, 0.136917, 0.204663, 0.141641, 0.121984, 0.133459, 0.141604, 0.129307, 0.131357, 0.109472, 0.146109, 0.140609, 0.150666, 0.143742, 0.131099, 0.142777]"
CCCC[C@H](N)COC,"[90.0331087930116, 87.0223206109798, 88.1775646800237, None, None, None, 87.2726967020254, 85.0274695000225, 100.175536760015, None, None, 97.3573938410322, None, 96.8673093120211, None, 98.7787017260464, None, None, 101.599982190022, None, 94.8969310520377, None, 95.4196460490378, None, None]","[-0.426586, -0.24197, -0.322476, -0.276725, 0.044491, -0.581545, -0.117273, -0.324537, -0.245766, 0.134735, 0.136518, 0.14106, 0.132533, 0.129868, 0.14221, 0.141011, 0.134594, 0.144652, 0.136611, 0.243747, 0.231564, 0.115204, 0.135418, 0.12862, 0.124974, 0.139066]"
CC1(C(N)=O)COC1,"[85.6863539499998, 85.8727241230287, 101.166373471046, None, None, None, None, None, 99.5279474720095, None, None, 112.312815838048, None, None, None, None, None]","[-0.457279, -0.087913, 0.337054, -0.506229, -0.351717, -0.027761, -0.320589, -0.057797, 0.165644, 0.144299, 0.173151, 0.259905, 0.261088, 0.113338, 0.127927, 0.11605, 0.110831]"
CC[C@H](C)C[C@H](N)CO,"[89.3372013120208, None, None, None, None, None, None, 98.6814378309709, 99.7080425550185, None, None, 96.5711250640198, None, None, 99.2236056069932, None, None, 97.6435379449875, None, None, 100.077645356013, None, 92.9654583499918, None, 104.943350141998]","[-0.447289, -0.269044, -0.090299, -0.449435, -0.398234, -0.096098, -0.578187, -0.001796, -0.481329, 0.143519, 0.148062, 0.148743, 0.139895, 0.148959, 0.123391, 0.146701, 0.145527, 0.144725, 0.158118, 0.170312, 0.161262, 0.239536, 0.238512, 0.119278, 0.104865, 0.330307]"
OCC1=CCNCC1,"[82.8475032339976, 97.401946979991, None, None, None, None, None, None, 103.244683279007, None, None, None, None, None, 94.161490504004, None, None, None, None]","[-0.464389, -0.047297, -0.047277, -0.153021, -0.19994, -0.348035, -0.219828, -0.317384, 0.310631, 0.124079, 0.116971, 0.13372, 0.146551, 0.148507, 0.208391, 0.151353, 0.147073, 0.149444, 0.160449]"
NNCc1cccnn1,"[67.117735131011, 58.0138345590248, 92.9541631879846, None, None, None, None, None, None, 79.1094321210185, None, 77.1177185550177, 75.5803215050112, None, 111.759352900018, 110.867662611022, 107.91962532901]","[-0.459197, -0.27853, -0.205794, 0.071039, -0.174257, -0.095671, -0.08049, -0.128615, -0.115673, 0.220472, 0.241502, 0.229477, 0.14874, 0.153656, 0.17313, 0.15077, 0.149441]"
CCOC(=O)N1CC(O)C1,"[90.1416678499872, None, 99.8693123679681, None, 97.8330456629727, None, None, 98.3890186369958, None, None, 101.40670941801, None, None, 96.1883445739875, None, None, None, 95.9731089870315, None, None, None]","[-0.404758, -0.092678, -0.297561, 0.424625, -0.393061, -0.161968, -0.175014, 0.011601, -0.447745, -0.173738, 0.143583, 0.140278, 0.138471, 0.141133, 0.139392, 0.138928, 0.135428, 0.140297, 0.310676, 0.139305, 0.142806]"
NC(=O)COC1CNC1,"[103.203895194003, None, 84.9364806950026, None, 89.1225932339919, None, None, None, None, 115.397022573037, None, 87.8280421670144, None, 97.173533703997, None, None, 93.2804678680169, None, None]","[-0.482297, 0.301105, -0.375435, -0.106115, -0.336238, 0.007394, -0.181072, -0.368001, -0.146821, 0.256931, 0.275611, 0.144234, 0.151186, 0.127478, 0.13283, 0.134947, 0.214005, 0.123379, 0.126881]"
C=CCCCC[C@H](C)N,"[None, 99.2813364349901, 74.8542935920251, 87.4427516409884, 88.2553757960056, None, None, None, 109.551776238027, None, 105.535091129038, 84.0027473030415, None, 97.6090249500389, None, 95.7879938320352, None, 97.8073177940377, None, None, 100.687584104042, None, None, 98.9945648220364, None]","[-0.307677, -0.095786, -0.279008, -0.289888, -0.330899, -0.233308, 0.020135, -0.456421, -0.565064, 0.128075, 0.120762, 0.135689, 0.138182, 0.148405, 0.146311, 0.147782, 0.143282, 0.145067, 0.144818, 0.133191, 0.125618, 0.136038, 0.134722, 0.151838, 0.225125, 0.233009]"
CN[C@H](CO)COC(C)C,"[85.2998084060127, None, None, 99.3886404740402, None, 88.1173238160331, 84.3830177570445, 85.836956110012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.324019, -0.432164, -0.082854, -0.069328, -0.479542, -0.109799, -0.319596, 0.028382, -0.409684, -0.434246, 0.14394, 0.154273, 0.130848, 0.231197, 0.140379, 0.124146, 0.130022, 0.333217, 0.142924, 0.121752, 0.114646, 0.14528, 0.141701, 0.134094, 0.149518, 0.152135, 0.142779]"
N#Cc1cnc(C#N)o1,"[None, None, None, None, None, None, None, None, None, 119.101835709028]","[0.06347, -0.242468, 0.253114, -0.070631, -0.219954, 0.399516, -0.243947, 0.074661, -0.196038, 0.182277]"
COc1ccccc1ON,"[63.8446481869637, 100.244562749984, None, None, None, None, None, 69.1558843630016, 34.135862091029, None, 96.3201214639045, None, None, 110.512492516992, 111.596828069001, 111.537842223042, 111.977726032002, 85.4736283990019, None]","[-0.312459, -0.274807, 0.196541, -0.226129, -0.18103, -0.149963, -0.161304, 0.1882, -0.225773, -0.405137, 0.151699, 0.148807, 0.14881, 0.157176, 0.137278, 0.137907, 0.161484, 0.254326, 0.254374]"
NC[C@H](O)[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 102.148425056028, None, 93.8772289270083, None, None, 106.459411886023, None, 97.0649746470214, None, 96.6834491750216, None, 92.4584310780235, None]","[-0.574094, -0.140427, -0.009519, -0.492128, 0.106004, -0.368254, -0.269186, -0.073086, -0.358167, 0.251977, 0.225294, 0.134319, 0.135681, 0.116097, 0.329216, 0.144157, 0.161315, 0.153296, 0.139732, 0.145608, 0.114648, 0.127519]"
CN(C)C(=O)/C(N)=N/O,"[94.2104362059161, None, None, None, 96.384754890991, 108.208906978029, None, 66.2856581970073, 92.1252237990087, None, None, None, None, None, 91.7618960879986, None, 86.3665737060303]","[-0.334134, -0.142571, -0.357721, 0.319069, -0.430778, 0.217796, -0.530373, -0.183579, -0.4092, 0.144009, 0.162096, 0.17375, 0.151122, 0.180257, 0.15756, 0.279128, 0.268008, 0.335561]"
CC(C)[C@H](O)/C(N)=N/O,"[None, None, None, None, None, 107.239405573016, None, 67.1089500049975, None, None, None, 94.9358366100465, None, None, None, None, 102.477867281017, 88.9487732410384, None, 85.1661489890291]","[-0.43255, -0.054044, -0.508501, -0.027672, -0.479978, 0.198435, -0.530276, -0.167783, -0.420462, 0.159175, 0.142311, 0.135705, 0.150981, 0.164408, 0.146218, 0.159233, 0.162567, 0.327767, 0.270418, 0.27078, 0.333268]"
CO[C@](C)(CN)C1CC1,"[84.5311098810273, None, None, None, 87.9315811520027, None, None, None, None, 94.7965296120058, None, None, 99.8460945350267, None, None, 89.6095402180109, None, 99.5480277600302, None, 105.611647227023, None, None, None, None]","[-0.270807, -0.324368, 0.117968, -0.467881, -0.216295, -0.50294, -0.172069, -0.295448, -0.259605, 0.137104, 0.140576, 0.149511, 0.168517, 0.156682, 0.152437, 0.150298, 0.149963, 0.234231, 0.228578, 0.152945, 0.137912, 0.155087, 0.143459, 0.134144]"
CN1CCCC12CNC2,"[74.8009553270171, None, None, None, None, None, None, None, None, None, 89.0554497710188, None, None, 86.00952108504, None, 93.6601108130214, None, 96.0239372160459, None, None, None, 91.1048941650165, None, None]","[-0.35607, -0.163314, -0.230595, -0.280618, -0.345845, 0.024693, -0.191071, -0.348076, -0.157206, 0.137953, 0.149388, 0.14053, 0.157184, 0.142199, 0.152079, 0.138272, 0.147066, 0.156378, 0.134602, 0.124117, 0.209925, 0.119367, 0.139043]"
CCNC1CN(C)C1,"[81.8070933119848, 82.2689399359602, 86.3019402789794, None, None, 80.3054642749951, None, None, 100.33304151901, None, None, 89.7262568920373, None, 92.7288874570183, 93.0401319210173, None, None, 91.8535124020169, None, None, None, None]","[-0.425197, -0.139325, -0.389568, 0.023965, -0.253465, -0.166652, -0.34679, -0.242901, 0.129269, 0.136061, 0.145235, 0.135651, 0.113469, 0.206271, 0.123206, 0.148569, 0.128608, 0.143717, 0.122562, 0.14379, 0.12219, 0.141334]"
CN(C=O)CC1CC1,"[94.718718496024, 96.5993629689842, None, None, 90.7120735310095, None, None, None, 92.5098868160362, None, None, 92.6215834180396, 91.1149343090268, None, 104.421890163031, None, None, None, None]","[-0.344709, -0.104304, 0.176177, -0.380268, -0.319927, -0.096117, -0.281177, -0.281633, 0.153822, 0.140199, 0.168016, 0.077878, 0.192344, 0.186215, 0.148463, 0.138249, 0.142108, 0.142815, 0.141848]"
CNC1CC(C(C)(C)C)C1,"[83.3620606139826, 85.1172032869743, None, None, 85.3776195220302, 85.636780739018, None, None, None, None, 91.463829313002, None, None, 92.8393290410249, 91.0383782110061, None, None, 96.2460754020201, 100.798025688013, None, None, None, None, None, None, None, None, None, None]","[-0.326433, -0.371869, -0.026742, -0.319236, -0.139057, -0.027907, -0.446099, -0.435353, -0.434148, -0.313582, 0.123065, 0.145245, 0.13936, 0.206706, 0.123533, 0.166773, 0.148087, 0.157763, 0.150276, 0.14565, 0.147061, 0.151043, 0.147724, 0.14406, 0.150236, 0.147782, 0.144033, 0.142277, 0.159751]"
COCC1(O)CNC1,"[85.0168018469781, 87.9880569620028, 89.1640088279944, 103.407208109989, None, None, None, None, 95.8595298579973, None, None, 95.7189678419955, None, 103.734767808018, None, None, 96.8296587720091, None, None]","[-0.246744, -0.330339, -0.205674, 0.257791, -0.474274, -0.178241, -0.385035, -0.182474, 0.141802, 0.131529, 0.129712, 0.158618, 0.137219, 0.32691, 0.127921, 0.125452, 0.210765, 0.118891, 0.136172]"
COC[C@@H]1CC[C@@H]1N,"[82.843110670973, 84.1119338690155, None, None, None, None, None, None, 94.0403812670244, None, None, 92.2946512290089, None, None, 99.5750106470334, None, 98.4191390690268, None, None, 97.6077699320064, None]","[-0.242837, -0.308232, -0.104343, -0.056393, -0.267316, -0.318646, -0.0476, -0.576584, 0.137075, 0.122586, 0.122451, 0.140869, 0.111646, 0.126363, 0.140446, 0.140521, 0.154843, 0.127801, 0.131094, 0.235054, 0.2312]"
Nc1cncc(O)c1N,"[106.360265464024, None, None, None, None, 111.315704036997, None, 107.514882023998, None, 83.3093498580087, None, 105.923519200021, 103.223975482023, 78.0326266770263, 85.1146932510163, None]","[-0.619449, 0.196613, -0.111585, -0.234302, -0.104917, 0.166884, -0.477299, 0.161979, -0.60348, 0.242936, 0.259948, 0.126821, 0.148337, 0.332266, 0.252999, 0.262249]"
CCc1cncc(NN)n1,"[None, None, None, None, None, None, 86.0101485940027, 62.9517028800067, None, None, 100.707664392027, None, None, None, None, 107.872562154022, 107.048015327999, 72.3248048130266, 79.6647775860075, None]","[-0.414899, -0.29216, 0.163465, -0.11359, -0.184559, -0.122274, 0.264313, -0.274121, -0.464361, -0.301271, 0.149485, 0.138787, 0.137701, 0.131086, 0.146229, 0.138979, 0.165636, 0.235798, 0.252818, 0.242936]"
CO[C@H](CN)CC(N)=O,"[None, None, None, 89.1439285400451, None, 90.5690014790854, 103.86968224307, None, 95.1924877910762, None, None, None, 90.7622742510611, None, 102.913358527059, None, 95.642411744046, None, 116.251689831055, None]","[-0.268703, -0.315507, 0.003815, -0.201722, -0.61669, -0.319655, 0.295669, -0.491796, -0.36382, 0.139781, 0.137064, 0.145737, 0.160668, 0.143267, 0.176212, 0.23932, 0.257792, 0.16485, 0.18022, 0.247456, 0.286044]"
Cc1c[nH]c(=O)cc1C#N,"[109.430039492049, None, None, None, None, None, None, None, None, None, 89.452662968086, None, None, 112.391881972062, 95.8683149840464, 116.068457203054]","[-0.472387, -0.017796, 0.000635, -0.259732, 0.270657, -0.360099, -0.236633, 0.209875, -0.271384, 0.052601, 0.175369, 0.135957, 0.175397, 0.160751, 0.257148, 0.17964]"
C#Cc1ncccc1CO,"[None, 132.569433867019, None, None, None, None, None, 101.418632089051, 83.9600766910422, None, None, 106.478237156047, 112.248809920031, 112.135230790997, 81.3916823540349, None, None]","[-0.164212, -0.088102, 0.133459, -0.229286, -0.071802, -0.138986, -0.119382, 0.018501, -0.159619, -0.471781, 0.210292, 0.142521, 0.145943, 0.175494, 0.148568, 0.148565, 0.319827]"
CCn1ncc(C)c1CO,"[83.9550566190192, 93.5346090129816, None, None, None, 109.318970398973, None, 106.808934398997, 82.3517711240008, None, 100.731509734003, None, None, 90.530723429968, None, 115.159196662031, 89.9791430188982, None, None, 84.5235797730106, None, 105.723971337989]","[-0.381817, -0.253275, 0.11575, -0.254455, -0.106649, 0.032082, -0.489726, -0.072774, -0.101954, -0.45797, 0.140741, 0.130947, 0.159124, 0.160324, 0.183655, 0.139271, 0.160882, 0.142065, 0.150796, 0.132928, 0.151464, 0.318591]"
COCc1ccnn1C,"[85.2916507889976, 72.8061042160242, 105.545131273013, None, None, None, None, 95.3600326940456, None, 95.5903284970349, None, None, 84.7181075630189, None, 118.813181569044, 115.397022573037, 93.3745942180289, None, None]","[-0.243482, -0.295801, -0.210448, 0.106092, -0.212499, -0.108938, -0.260233, 0.092816, -0.325939, 0.145596, 0.126597, 0.129695, 0.162625, 0.13363, 0.139606, 0.13986, 0.14744, 0.168178, 0.165205]"
CCC(C)c1ccccc1,"[89.4727432560353, None, None, None, None, None, None, None, None, None, 100.262133002046, None, None, 96.950140500026, None, None, 99.8096990130472, None, None, 109.936439255019, 110.806166729035, 111.293113713018, None, None]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C)O,"[90.900326230998, None, None, None, 100.182439358998, None, None, 98.4624371899888, None, None, 100.720214571996, None, None, 103.377715186992]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(O)CO,"[None, None, None, 98.5766438280215, 101.472597863022, None, None, None, 103.969456174032, 95.6731596850041, None, 103.102866245008]","[None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCO,"[97.1427857630033, 85.539516843996, None, 103.312454250996, 95.4918095839982, None, None, None, None]","[-0.480043, -0.038854, -0.108512, -0.493202, 0.324677, 0.118288, 0.118049, 0.127774, 0.109987, 0.321836]"
CC1CCC2CC1C2(C)C,"[None, None, None, None, None, None, None, 88.4298232979932, None, None, None, 100.36127942401, None, None, None, 92.4502734610441, None, 94.9797622400426, None, None, 100.72084208103, None, None, None, None, None, None, None, None]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)c1ccccc1,"[None, 111.775040625014, 108.307425890994, None, None, None, None, None, None, 112.77591748002, 112.006591446036, 111.478228868015, 111.124313792052, None, None]","[-0.32803, 0.344423, -0.418427, 0.006953, -0.178765, -0.129311, -0.134506, -0.123905, -0.171682, 0.338488, 0.170957, 0.148097, 0.149587, 0.148905, 0.177217]"
CC1C=CCC1,"[None, None, None, None, None, None, 100.779200417989, None, None, None, 112.253202483002, 112.024161697992, 83.9468990019863, None, 95.6022511679869, None]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"