data/bde_charges/val.csv

smiles,bde,charge
O=C1CCNC(=O)N1,"[None, None, None, None, None, None, None, None, 93.8452259680178, None, None, None, 108.726601903006, 119.899399648012]","[-0.317682, 0.296005, -0.307192, -0.175879, -0.352423, 0.377361, -0.361062, -0.325639, 0.170256, 0.16736, 0.154273, 0.157951, 0.252795, 0.263877]"
N=NC(N)N,"[None, 46.2216854310129, 59.6409653960187, None, None, 67.6931608840207, None, None, None, None]","[-0.25738, -0.078603, 0.118391, -0.538223, -0.608784, 0.22694, 0.138353, 0.245815, 0.239676, 0.25259, 0.261224]"
O=C1CCC(O)=C1O,"[None, None, None, None, 119.136976213011, None, 119.254320396036, None, 92.9824010930203, None, 85.0858278370179, None, 78.2070741790139, 83.025088281013]","[-0.348781, 0.217303, -0.301027, -0.245034, 0.098026, -0.40693, 0.136764, -0.467994, 0.15835, 0.158342, 0.152636, 0.152635, 0.345704, 0.350007]"
CCC(=O)c1ccccc1,"[84.8843974480271, 84.0184350280019, None, 97.713818953024, None, None, None, None, None, None, 100.460425846009, None, None, 89.8548962370335, None, 109.664727858028, 111.315704037033, 111.133726427028, None, None]","[-0.415179, -0.35123, 0.248632, -0.312784, 0.07676, -0.181966, -0.127241, -0.13423, -0.153185, -0.202159, 0.150061, 0.139038, 0.150073, 0.164216, 0.164252, 0.175251, 0.148436, 0.14759, 0.146128, 0.167537]"
Cc1ccc(N)cc1N,"[104.461423229967, None, None, None, 105.312952942957, None, None, 106.236646191015, None, 88.3595422900279, None, None, 110.338045015004, 112.614647666999, 91.6652597020285, None, 112.463417998024, 91.6376493060269, None]","[-0.561404, 0.025973, -0.166577, -0.262372, 0.277425, -0.552781, -0.283294, 0.256612, -0.550712, 0.173578, 0.13775, 0.151671, 0.12676, 0.136737, 0.236471, 0.235223, 0.142915, 0.243547, 0.232478]"
CC[C@H](C)C=O,"[89.6628784830546, None, None, None, None, 99.6848247220415, None, None, 97.4847781680316, None, None, 99.9966966950388, None, None, 87.6868526420498]","[-0.438175, -0.254589, -0.119578, -0.433902, 0.09859, -0.274757, 0.129724, 0.140819, 0.164457, 0.133024, 0.15245, 0.13956, 0.156142, 0.146534, 0.153088, 0.106612]"
CCC(CC)CO,"[None, 85.6443108469633, None, None, 83.7266433429895, 94.3346829879948, None, None, None, None, None, 95.1278543640254, None, None, None, None, None, 93.1863415180048, None, 103.345084719003]","[-0.468272, -0.241929, -0.126747, -0.241943, -0.468296, -0.168334, -0.466919, 0.140604, 0.150767, 0.143175, 0.132386, 0.154559, 0.140372, 0.154513, 0.132404, 0.15076, 0.14065, 0.143174, 0.14295, 0.142876, 0.313248]"
C=C(CC(=O)O)C(=O)O,"[None, 99.3516174430267, 81.8704717210032, None, 111.545372331023, 105.047516636056, None, None, 110.553280602031, None, 88.7586380140191, None, None, 114.91948822403]","[-0.250351, 0.014837, -0.353351, 0.349639, -0.310551, -0.405536, 0.362273, -0.328144, -0.415985, 0.136637, 0.158033, 0.173821, 0.191291, 0.336649, 0.340739]"
CC(=O)[C@@H]1CCCCN1,"[82.9717500159693, None, None, None, None, None, None, None, None, 94.5580761920015, None, None, None, 97.8669311490298, None, 97.6429104360247, None, 98.9462466290157, None, 91.2297684560223, None, 93.5258238870038]","[-0.490976, 0.242903, -0.299571, -0.101458, -0.329388, -0.262461, -0.259827, -0.225624, -0.346767, 0.16253, 0.166442, 0.166343, 0.170525, 0.162689, 0.156793, 0.14385, 0.144771, 0.137397, 0.138639, 0.169523, 0.134909, 0.21876]"
CN(CCO)CCO,"[77.65988633104, 79.9590793070136, 79.8285574350221, 95.5388727590221, None, None, None, 87.9755067820344, None, None, 91.2642814510421, None, 91.7411882910508, None, 104.979118155015, None, None, None, None, None]","[-0.349114, -0.319949, -0.23167, -0.072907, -0.468791, -0.231453, -0.073211, -0.468753, 0.163713, 0.163858, 0.147596, 0.14318, 0.153401, 0.130911, 0.12481, 0.317947, 0.143158, 0.153402, 0.130954, 0.124965, 0.317954]"
O=NN1CCCCC1,"[None, None, None, None, None, None, None, None, 89.1903642060348, None, 99.054805686027, None, 97.9196419050394, None, None, None, None, None]","[-0.368639, 0.068482, 0.032156, -0.237157, -0.265967, -0.264933, -0.276731, -0.274144, 0.159028, 0.16862, 0.154399, 0.145833, 0.145925, 0.148044, 0.147812, 0.158646, 0.193702, 0.164925]"
CCN(CC)[C@H](C)O,"[80.7861361689943, 77.3561719749864, None, None, None, None, None, 99.4062107260315, None, None, 89.5028636880306, None, None, None, None, None, None, None, 101.101740044031, None, None, 104.679796362022]","[-0.378035, -0.235109, -0.206309, -0.274874, -0.382339, 0.089521, -0.409584, -0.461807, 0.128681, 0.137357, 0.134783, 0.142279, 0.139163, 0.171024, 0.148828, 0.125991, 0.134098, 0.135944, 0.115442, 0.146207, 0.154173, 0.137667, 0.306898]"
C=C[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, 109.445099708047, None, 106.011997969047, None, 84.4909493050217, None, 108.047637165044, 108.01061413403, 83.335077727015, None, 97.7364092770383, None]","[-0.298519, -0.121395, -0.162333, -0.25615, -0.151642, -0.151499, -0.250289, -0.302452, 0.122656, 0.128851, 0.146587, 0.145358, 0.147266, 0.144407, 0.135282, 0.134857, 0.146042, 0.142865, 0.147637, 0.152471]"
OCC[C@@H]1CCCNC1,"[94.5461535209959, 85.5865800190377, None, None, None, None, None, None, None, 104.109390681035, 87.6943827500308, None, 97.9196419050394, None, None, 97.8870114370148, None, 98.727873497032, None, 90.6763055180285, None, 94.0058682720402, 89.7620249050183, None]","[-0.472729, -0.109721, -0.276917, -0.115541, -0.292637, -0.241196, -0.207884, -0.355576, -0.24025, 0.311353, 0.119798, 0.129389, 0.138842, 0.154122, 0.13752, 0.138198, 0.146544, 0.135152, 0.132939, 0.132798, 0.131255, 0.205392, 0.149625, 0.149524]"
CCOc1ccccc1,"[88.689612024015, 70.5903699369826, 102.013510620976, None, None, None, None, None, None, 101.537858799, None, None, 94.5524286110158, None, 113.092182016006, 110.662467168005, 112.070597364017, None, None]","[-0.42442, -0.114624, -0.277084, 0.289054, -0.242986, -0.149077, -0.17403, -0.118966, -0.217041, 0.145892, 0.136975, 0.145904, 0.134579, 0.134544, 0.160092, 0.14115, 0.139295, 0.140969, 0.149772]"
Cc1ccc(C=O)cc1,"[103.387755331038, None, None, None, 99.8674298410085, None, None, None, None, 88.9494007500368, None, None, 111.473208796027, 111.571727709028, 90.0293437390211, None, None]","[-0.474899, 0.113669, -0.148253, -0.176421, 0.077521, 0.081528, -0.285195, -0.179067, -0.179244, 0.160652, 0.161919, 0.140487, 0.152578, 0.171327, 0.085776, 0.150875, 0.146747]"
OC1CCCCC1,"[96.7687903990201, None, None, None, None, None, None, 103.378970205024, 92.3712073270297, None, None, None, None, 97.6774234310446, None, None, None, None, None]","[-0.460535, 0.044949, -0.272621, -0.292603, -0.277411, -0.290961, -0.320634, 0.304972, 0.118699, 0.150449, 0.147838, 0.144493, 0.142433, 0.143864, 0.141408, 0.144269, 0.141559, 0.131097, 0.158736]"
CCNCCN(CC)CC,"[82.350516106004, 82.5469264229718, 81.3766221379659, 71.4946104060181, 75.6901355799837, 74.9195545279674, 80.8620647579809, None, None, 100.307941159002, None, None, 90.1021347830157, None, 93.0545646280165, 86.2561321220237, None, 92.865684418994, None, 90.7127010399723, None, 99.2392933319892, None, None, None, None, None, None, None]","[-0.426931, -0.134706, -0.364945, -0.131264, -0.277949, -0.189026, -0.225176, -0.379753, -0.225319, -0.383438, 0.128435, 0.144358, 0.134873, 0.128399, 0.110808, 0.201072, 0.123618, 0.12293, 0.159198, 0.136755, 0.141648, 0.130066, 0.134164, 0.139196, 0.124694, 0.13888, 0.140833, 0.13842, 0.125601, 0.134557]"
N#CCO,"[None, None, 84.9465208390129, 85.1830917320042, None, 105.272164858007]","[0.027439, -0.216137, -0.019125, -0.440738, 0.162311, 0.158395, 0.327855]"
C=C(C)CC(C)(C)C,"[None, 96.2925110680098, 95.8563923130408, 71.7801270010106, 84.8523944890009, None, None, 109.825370162014, None, 87.0116529580067, None, None, 88.776208266046, None, 99.4244084870213, None, None, None, None, None, None, None, None]","[-0.342242, 0.106986, -0.452168, -0.398542, 0.074211, -0.520704, -0.427167, -0.481748, 0.142082, 0.117252, 0.134248, 0.15769, 0.154607, 0.16555, 0.180714, 0.153496, 0.161056, 0.168802, 0.147452, 0.146292, 0.146313, 0.146916, 0.16893, 0.149971]"
C/C=C/C(=O)O,"[103.734767808018, None, 107.40506794899, None, 110.316082200024, 85.5520670240178, None, None, 107.804163673017, 112.614020158001, 112.485380813004]","[-0.426198, -0.038737, -0.243055, 0.358879, -0.332961, -0.421232, 0.154599, 0.142111, 0.154592, 0.162825, 0.153273, 0.335903]"
CCNN(C)C,"[82.412011988027, 64.3748932919804, 61.4908619280209, 63.6601605410015, None, 100.293508452039, None, None, 90.2759547760405, None, 78.6325252810098, 92.8550167660566, None, None, None, None, None]","[-0.43263, -0.102155, -0.31082, -0.152113, -0.304815, -0.346534, 0.129161, 0.136961, 0.147572, 0.134863, 0.098794, 0.195738, 0.13357, 0.117484, 0.146697, 0.142632, 0.126263, 0.13933]"
CC(=O)NCCC(=O)O,"[89.5612220249902, None, 98.7121857719289, 97.0197939990285, 79.0015005730413, 95.1253443279961, None, 110.371930501025, 97.3950443810441, None, None, 110.435308910044, 91.9677190400139, None, 92.3454794580233, None, 109.40556664104]","[-0.449108, 0.469989, -0.483984, -0.362454, -0.279429, -0.334284, 0.334128, -0.31716, -0.389069, 0.171058, 0.127961, 0.168316, 0.250657, 0.221212, 0.159154, 0.15704, 0.182645, 0.373326]"
CC(C)CNCC(C)C,"[88.075908221995, None, 79.1075495940233, 82.5124134280232, None, None, None, None, None, None, None, 96.1061408950167, None, None, None, 90.5551962810489, None, 91.9639539860235, None, None, None, None, None, None, None, None, None]","[-0.437623, -0.122909, -0.40166, -0.183674, -0.373352, -0.183423, -0.123114, -0.401599, -0.43761, 0.144549, 0.139834, 0.139502, 0.119758, 0.15159, 0.130634, 0.137602, 0.145813, 0.118448, 0.209567, 0.118405, 0.14578, 0.119763, 0.130652, 0.137598, 0.151569, 0.144563, 0.13949, 0.139846]"
c1cnccn1,"[None, None, None, None, None, None, 106.812071944024, None, None, None]","[-0.04968, -0.049981, -0.196914, -0.049682, -0.049984, -0.196913, 0.148292, 0.148286, 0.148292, 0.148285]"
CCOCCCCO,"[89.2330348178914, 86.1977737849927, 89.0027390150092, 87.4540468030312, 91.897438032013, 88.4323333339868, 98.1135421859422, 101.401689346023, None, None, 94.4871676750378, None, 94.1395276890238, None, 96.9407278650141, None, 97.064347138023, None, 92.5174169240172, None, 105.462927594042]","[-0.415069, -0.095701, -0.36038, -0.139324, -0.262058, -0.27278, -0.090182, -0.488585, 0.13801, 0.153929, 0.144155, 0.139598, 0.124593, 0.12956, 0.154764, 0.140053, 0.150316, 0.139427, 0.132324, 0.121905, 0.124593, 0.330852]"
CCC=O,"[83.6582448620017, 84.2983040419908, None, 100.488663751009, None, None, 88.3118516060057, None, 89.1759314989999]","[-0.422468, -0.239665, 0.110959, -0.275225, 0.149457, 0.149451, 0.139981, 0.145717, 0.145712, 0.096081]"
NCCCCNCCCN,"[86.6031445990394, 80.8683398480364, 87.7985492439462, 80.3820203730158, 82.0279764799979, 83.1612577339902, 80.5169348080319, 79.9766495590405, 85.4127600260129, 97.7891200330123, None, 90.697640824046, None, 95.3713278560171, None, 95.5143999080125, None, 90.6104170730165, None, None, 88.841469202024, None, 96.7079220260311, None, 90.2445793260128, None, 96.5924603700373, None]","[-0.551895, -0.145119, -0.267221, -0.279505, -0.171245, -0.355194, -0.178877, -0.256541, -0.147173, -0.552598, 0.226574, 0.225152, 0.117296, 0.128572, 0.12495, 0.145962, 0.14638, 0.125752, 0.134594, 0.115763, 0.202878, 0.129988, 0.11415, 0.136307, 0.136455, 0.124853, 0.117416, 0.22645, 0.225878]"
CCOc1ccc(N)cc1,"[88.0470428079965, 61.4394061899725, 101.028948999965, None, None, None, 104.750077370023, None, None, None, 101.484520534028, None, None, 94.0384987400292, None, 112.829255745028, 111.465678687975, 88.6136834350283, None, None, None]","[-0.425526, -0.110679, -0.283828, 0.253472, -0.253061, -0.224888, 0.262816, -0.553042, -0.193265, -0.220425, 0.144397, 0.144929, 0.135286, 0.131384, 0.129897, 0.156938, 0.142413, 0.234944, 0.23529, 0.145309, 0.147638]"
C1CCC2(CC1)CO2,"[None, None, None, None, None, None, None, None, None, 97.726369133028, None, None, None, None, None, None, None, None, None, 102.858765244018, None]","[-0.283066, -0.271826, -0.326286, 0.184879, -0.326173, -0.271875, -0.064087, -0.335834, 0.145703, 0.143433, 0.146006, 0.142636, 0.151718, 0.154592, 0.151695, 0.154598, 0.146, 0.142642, 0.10762, 0.107625]"
c1cnc2cncnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.112640467018, 105.929166781006, 106.096711684011, 107.448366070023, 113.134225119007]","[-0.12212, -0.069085, -0.215084, 0.109527, -0.075697, -0.210023, 0.042722, -0.224608, 0.146861, -0.164942, 0.153173, 0.15027, 0.165728, 0.148117, 0.165161]"
c1ccc2c(c1)CN=N2,"[None, None, None, None, None, None, None, None, None, None, 111.406692842017, 111.581767853003, 113.252824319993, 111.29625125801, 81.177074276006, None]","[-0.125669, -0.127469, -0.22331, 0.093552, 0.020282, -0.186703, -0.206524, -0.117977, -0.064292, 0.147923, 0.149394, 0.159743, 0.15011, 0.165468, 0.165472]"
C[C@@H]1CN2CCO[C@]2(C)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.519033529012, None, None, None, 92.2576281979954, None, 92.7433201640176, None, 93.5634744270157, None, 103.092826100998, None, None]","[-0.433437, 0.052565, -0.257882, -0.1856, -0.24559, -0.086437, -0.289748, 0.330478, -0.39446, -0.297527, 0.153344, 0.141445, 0.138461, 0.120336, 0.139474, 0.15337, 0.156956, 0.139745, 0.131133, 0.12273, 0.127915, 0.134026, 0.148704]"
C1C[C@@H]2CCN(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.0948457330452, None, 97.0875649710357, None, None, 97.2312645320296, None, 94.4507721530227, None, 97.799787686021, None, 98.367683331014, None]","[-0.267283, -0.357481, 0.022538, -0.354153, -0.252076, -0.145981, -0.280048, -0.291725, 0.142128, 0.152828, 0.149035, 0.146553, 0.129186, 0.151486, 0.144965, 0.141617, 0.156753, 0.152628, 0.155702, 0.153235, 0.150092]"
C1C2CC3C1C3C2,"[None, None, None, None, None, None, None, None, None, None, None, 108.946230053022, None, None, None, None, None, None, None]","[-0.255094, -0.179333, -0.255052, -0.134731, -0.13459, -0.134454, -0.255133, 0.137219, 0.137225, 0.132921, 0.137224, 0.137225, 0.130707, 0.130713, 0.130713, 0.13722, 0.137221]"
C=CC(=O)N(C)C,"[None, 94.2581268899741, None, None, None, None, 110.416483639949, None, 105.489282972011, 90.9555470230012, None, None, None, None, None]","[-0.265695, -0.212413, 0.360869, -0.416486, -0.147461, -0.356515, -0.382636, 0.163887, 0.138214, 0.150104, 0.18676, 0.148434, 0.147279, 0.17019, 0.159497, 0.15597]"
C1C[C@@H]2C[C@@H]2O1,"[None, None, None, None, None, None, None, 90.6041419830323, None, 94.6471824700262, None, None, 107.538099857011, None, None]","[-0.047519, -0.308144, -0.117904, -0.285281, 0.062779, -0.319526, 0.11109, 0.115819, 0.136501, 0.139898, 0.130157, 0.130095, 0.135098, 0.116936]"
C1=NCN=C2N=CC=C12,"[None, None, None, None, None, None, None, None, None, None, 101.468205300033, 56.6678277540346, None, 109.17715336501, 115.860751724007]","[-0.103209, -0.177792, -0.084969, -0.109495, 0.132629, -0.217254, -0.060325, -0.175093, -0.012579, 0.148172, 0.174202, 0.174216, 0.154122, 0.157375]"
CC(=O)c1cccnc1,"[86.4004591919804, None, 98.0909518619993, None, None, None, None, None, None, 96.2617631270161, None, None, 110.183677801037, 113.289219842044, 106.288729438026, 104.635243223027]","[-0.527041, 0.280735, -0.300389, 0.007518, -0.130482, -0.135157, -0.049716, -0.210462, -0.087396, 0.166009, 0.172374, 0.172472, 0.183467, 0.148114, 0.149771, 0.160182]"
NCCCCCCCCN,"[86.5265885010186, 80.953681072035, 87.7646637579961, 87.5644883870377, 87.7728213750111, None, None, None, None, 98.2315138780368, None, 90.406476648032, None, 97.4552852450347, None, 96.1582241420279, None, 97.2733076350304, None, None, None, None, None, None, None, None, None, None, None]","[-0.551745, -0.142313, -0.252337, -0.294801, -0.278295, -0.278385, -0.294731, -0.252039, -0.142623, -0.551835, 0.225591, 0.224808, 0.126389, 0.116796, 0.125399, 0.145301, 0.135206, 0.139626, 0.138594, 0.1418, 0.138605, 0.141804, 0.135206, 0.139601, 0.14524, 0.12541, 0.126421, 0.116824, 0.224838, 0.225644]"
C/C=C/C(=O)CCCC,"[101.488913096981, None, 96.8233836819893, None, 82.7420817219784, 82.381264046962, 87.6699098989856, 89.1960117869849, 83.9719993620121, None, None, 104.911347183008, 107.460288740993, 89.0585873160108, None, 97.8186129560091, None, 97.0053612919936, None, 99.6308589479994, None, None]","[-0.43747, -0.061718, -0.206533, 0.312258, -0.307533, -0.417544, -0.275464, -0.221324, -0.429057, 0.143927, 0.153276, 0.153232, 0.149811, 0.14424, 0.167149, 0.166867, 0.149159, 0.148867, 0.125758, 0.125647, 0.138067, 0.138098, 0.140286]"
CC1=CC=C[C@H](O)[C@@H]1O,"[103.61303106204, None, None, None, None, None, None, None, None, 81.1632690780409, None, None, 110.102729140027, 109.644647570043, 110.119044374022, None, 106.881725443027, None, 106.514005169028]","[-0.472249, -0.032782, -0.116632, -0.108233, -0.247158, 0.102831, -0.472884, -0.027372, -0.477939, 0.137039, 0.164684, 0.158533, 0.141692, 0.142644, 0.152429, 0.138979, 0.328478, 0.155886, 0.332054]"
NC(=O)NCC(=O)O,"[102.871942932985, None, 96.8641717669933, None, 88.9600684029742, None, None, 113.917356350992, None, 105.723971337989, None, None, None]","[-0.539327, 0.532718, -0.483216, -0.402885, -0.276689, 0.350396, -0.312451, -0.383721, 0.255329, 0.2744, 0.25378, 0.196722, 0.165764, 0.36918]"
CC(C)=C(C)N,"[None, None, None, 95.7459507289987, 99.5386151250004, 82.7979300229979, None, None, None, None, None, 86.6175773060029, None, None, 82.893311390989, None]","[-0.466713, 0.052273, -0.562244, 0.228103, -0.488039, -0.548913, 0.115612, 0.147975, 0.1496, 0.16863, 0.143544, 0.155981, 0.146472, 0.15884, 0.126803, 0.240437, 0.231638]"
CC(=O)NC(N)=O,"[90.7296437830009, None, None, 106.994049554029, 105.61290224502, None, 97.2274994780391, None, None, 116.229099507041, None, None]","[-0.498915, 0.411026, -0.403605, -0.354314, 0.402778, -0.503658, -0.382801, 0.168991, 0.167447, 0.166475, 0.2638, 0.262594, 0.30018]"
C[C@H](O)CC(C)(C)N,"[None, None, None, 84.290773933992, 82.026093952967, None, 88.7134573659905, 101.299405378996, None, None, None, 106.385993332994, 99.1941126839963, None, None, None, None, None, None, None, 100.671896379011, None]","[-0.428697, 0.089785, -0.496172, -0.369799, 0.10008, -0.471692, -0.408998, -0.601953, 0.133426, 0.125605, 0.149611, 0.118663, 0.352846, 0.159334, 0.150852, 0.147756, 0.176692, 0.156302, 0.14474, 0.142674, 0.142804, 0.246226, 0.239918]"
CC(C)=C[C@H](N)C(=O)O,"[95.9134956320394, None, None, None, None, None, None, 110.618541538009, 86.7317839440356, None, None, None, None, None, 107.42765827304, None, 99.8486045710203, None, None]","[-0.502619, 0.126114, -0.441124, -0.202127, -0.133827, -0.603817, 0.324095, -0.310695, -0.385424, 0.141417, 0.155357, 0.172577, 0.153969, 0.143113, 0.144351, 0.161121, 0.190603, 0.254322, 0.249085, 0.363507]"
O=C(O)[C@@H]1CO1,"[None, 110.960533943073, None, None, None, None, 113.796874623082, None, 103.650054093089, None]","[-0.305579, 0.301584, -0.403193, 0.000787, -0.068226, -0.295082, 0.340143, 0.159336, 0.12743, 0.142799]"
NCCC[C@H](O)CN,"[87.2701866660317, 81.9074947520167, 89.666016028011, None, None, None, 87.8167470050429, 101.797647525022, None, 91.9200283560273, None, 95.119696747046, None, 96.9978311840482, None, None, 106.85223252003, 93.2547399990462, None, 98.8991834540275, None]","[-0.568903, -0.209111, -0.310309, -0.224197, 0.063907, -0.48944, -0.214791, -0.592739, 0.229613, 0.229485, 0.125751, 0.171339, 0.157869, 0.142437, 0.134761, 0.1352, 0.132614, 0.331948, 0.147128, 0.129797, 0.238233, 0.239408]"
CC(C)CCCC(=O)O,"[86.9238016980145, None, 85.8821367579336, 88.0815558030164, 84.6026459069894, 95.2558661999876, None, 111.574865253985, None, None, None, 94.7049132979875, None, None, None, 97.4427350649951, None, 97.3341760079838, None, 91.2749491040152, None, 113.112889812989]","[-0.429629, -0.092587, -0.44731, -0.32819, -0.270576, -0.334131, 0.338546, -0.326122, -0.409863, 0.142285, 0.13786, 0.14218, 0.124373, 0.152089, 0.141071, 0.145513, 0.176133, 0.137988, 0.148845, 0.170457, 0.173423, 0.174541, 0.333103]"
CC(C)=CCN=C(N)N,"[97.6297327469866, None, None, 87.2670491209683, 66.1689415230166, None, 98.567858702008, None, 86.6884858230022, None, None, None, None, None, 108.119173191006, 73.8151386880092, None, 96.8804870010235, None, None, None]","[-0.441208, 0.084063, -0.457186, -0.14724, -0.282707, -0.304662, 0.386637, -0.568346, -0.551674, 0.141144, 0.140869, 0.136536, 0.148762, 0.1484, 0.132547, 0.139141, 0.158877, 0.133652, 0.256675, 0.25012, 0.253331, 0.24227]"
O=C1CCCC12CC2,"[None, None, None, None, None, None, None, None, None, 90.6555977210451, None, 96.7022744450454, None, 94.6973831900421, None, None, None, None, None]","[-0.308258, 0.221172, -0.298292, -0.282235, -0.285741, -0.06801, -0.25799, -0.215149, 0.163124, 0.156815, 0.143686, 0.147919, 0.138581, 0.152365, 0.141222, 0.15541, 0.13936, 0.156019]"
CCCC[C@H](O)CC,"[89.0767850770006, 86.1864786229856, 88.2880062639945, None, None, None, 89.8505036739733, 100.102118207022, None, None, 96.9633181890284, None, 95.8275268990067, None, 97.4063395430156, None, None, 103.519532221026, 97.2350295860201, None, 98.9198912510109, None, None]","[-0.425952, -0.233688, -0.242712, -0.340813, 0.032823, -0.466138, -0.257219, -0.405738, 0.136555, 0.140053, 0.135694, 0.127897, 0.126325, 0.14584, 0.132989, 0.140976, 0.14303, 0.12547, 0.30877, 0.127221, 0.130806, 0.133089, 0.145786, 0.138934]"
CC(=O)CC(C)(C)C,"[82.7809872799872, None, 82.7420817220141, 78.590482178009, 86.1839685870276, None, None, 94.2267514400176, None, None, 90.3650610539226, None, 100.298528524026, None, None, None, None, None, None, None, None]","[-0.462962, 0.243083, -0.295081, -0.331486, -0.002248, -0.42699, -0.512786, -0.421396, 0.16206, 0.161318, 0.156219, 0.171454, 0.16547, 0.171826, 0.145478, 0.14162, 0.173055, 0.158867, 0.156203, 0.145558, 0.150901, 0.14984]"
CC/C=C/CCCC,"[75.43160187203, 98.5534259950088, None, 99.4896694229992, 74.0855950670041, 87.7652912669945, 88.7435777980214, 100.269663110027, None, None, 83.479404797043, None, 106.511495133034, 106.144402368034, 83.8703429040191, None, 97.4402250290371, None, 96.9984586930467, None, 100.093333081045, None, None]","[-0.413733, -0.255002, -0.128145, -0.130989, -0.295948, -0.27649, -0.236576, -0.423974, 0.136832, 0.138279, 0.135766, 0.126425, 0.134989, 0.128634, 0.130805, 0.145736, 0.138077, 0.139523, 0.137057, 0.127979, 0.129166, 0.135147, 0.135916, 0.140525]"
C[C@](O)(CC(=O)O)C(=O)O,"[None, None, None, 99.3898954919657, None, 114.701742600973, None, None, 111.037090040951, 102.521792910977, None, None, 113.137362663999, 94.2311440030065, None, 113.845820324994, None]","[-0.387607, 0.032967, -0.501391, -0.358776, 0.389559, -0.374442, -0.390563, 0.34667, -0.312594, -0.370595, 0.167332, 0.154944, 0.157105, 0.360744, 0.198844, 0.188196, 0.342493, 0.357112]"
CCN(C)C,"[81.3389715980253, 79.0090306809867, 78.9004716239932, None, 99.5618329579775, None, None, 90.4660900030064, None, 91.5692508250034, None, None, None, None, None]","[-0.443628, -0.166627, -0.194831, -0.345569, -0.359088, 0.141639, 0.139456, 0.148774, 0.128365, 0.124603, 0.128081, 0.138677, 0.13966, 0.140134, 0.149635, 0.130719]"
CCC(=O)C(=O)O,"[82.9566898000073, None, None, 83.9425064390152, None, None, 100.61793060504, None, None, 86.544786262044, None, None]","[-0.405261, -0.284872, 0.174962, -0.305859, 0.308167, -0.279497, -0.367121, 0.149649, 0.150779, 0.150774, 0.175542, 0.175485, 0.357252]"
COc1ccc(N)cc1N,"[52.0098284469882, 101.815845286012, None, None, None, 104.664736146024, None, None, 108.099720412055, None, 95.8237618450519, None, None, 110.353105231073, 112.640375535934, 88.9010825570518, None, 112.647278135024, 92.6805692639977, None]","[-0.304795, -0.340056, 0.222415, -0.242345, -0.269479, 0.264096, -0.555287, -0.26505, 0.196245, -0.54445, 0.147406, 0.148225, 0.148165, 0.154373, 0.138042, 0.234279, 0.234173, 0.144838, 0.235024, 0.254181]"
Cc1cccc(C(N)=O)c1,"[103.117926461041, None, None, None, None, 99.7413005320059, None, None, None, None, 90.1441778860165, None, None, 111.261738263026, 111.133098918066, 109.290104985046, 110.848837341034, None, None]","[-0.473414, 0.147442, -0.176677, -0.154653, -0.212721, 0.051779, 0.316276, -0.504193, -0.362604, -0.223307, 0.159664, 0.150767, 0.147868, 0.145475, 0.142894, 0.156556, 0.257626, 0.253673, 0.177547]"
CC1NC(=O)N1,"[None, None, None, None, None, None, 101.333918374016, None, None, 94.5900791510277, None, None]","[-0.389814, 0.103526, -0.389605, 0.338916, -0.311987, -0.38941, 0.135359, 0.14875, 0.13536, 0.130722, 0.244148, 0.244034]"
CCCC[C@H](C)O,"[89.1684013909833, 86.3904190479701, 88.5848180209942, None, None, None, 100.066350194006, None, None, 97.026696598011, None, 96.0176621260261, None, 97.6629907240097, None, None, 100.801163233005, None, None, 103.66323178202]","[-0.425627, -0.232493, -0.278791, -0.278012, 0.058748, -0.448323, -0.467784, 0.137021, 0.139027, 0.1336, 0.124487, 0.129944, 0.16099, 0.124978, 0.145505, 0.135159, 0.112066, 0.136604, 0.134214, 0.150116, 0.308571]"
CC(=O)CCC=O,"[86.8648158519851, None, 85.3324388740016, 78.7015512709782, 85.8451137269914, None, 95.4805144220268, None, None, 92.0016045260354, None, 90.9649596580131, None, 90.0331087930116]","[-0.461628, 0.275569, -0.306253, -0.351656, -0.271634, 0.122545, -0.282464, 0.149454, 0.174593, 0.155075, 0.175177, 0.171787, 0.162657, 0.178837, 0.107943]"
NC(=O)CCCCC(N)=O,"[103.623071206015, None, 89.32339611402, None, 91.7330306739644, None, None, None, None, 115.390119974019, None, 90.844477930032, None, 95.0192953070141, None, None, None, None, None, None, None]","[-0.489871, 0.313679, -0.38075, -0.352308, -0.280058, -0.300973, -0.329184, 0.366905, -0.4836, -0.434408, 0.298918, 0.245624, 0.173299, 0.15776, 0.175561, 0.138309, 0.148687, 0.185137, 0.170996, 0.151117, 0.260714, 0.264448]"
N#CCNCC#N,"[None, None, 75.7365712459734, None, None, None, 83.7241333069959, None, 99.1213216400017, None, None]","[0.04269, -0.205638, -0.131538, -0.34016, -0.19248, -0.197977, 0.036119, 0.170846, 0.184239, 0.241236, 0.193633, 0.199029]"
CC(=O)OC[C@@H]1CCCO1,"[94.9515243349712, None, 100.338061590997, 94.2323990210033, None, None, None, None, None, None, 97.325390882006, None, None, 98.8640429500092, None, None, 97.2055366630232, None, 96.5792826810349, None, 92.2827285580034, None]","[-0.451866, 0.380743, -0.350787, -0.262543, -0.134928, 0.01798, -0.327855, -0.263413, -0.082847, -0.313372, 0.163867, 0.155523, 0.15681, 0.166669, 0.148448, 0.167423, 0.15097, 0.154272, 0.138048, 0.144128, 0.12928, 0.113452]"
CCOC(C)(C)C,"[86.0264638279972, 84.7369328329713, 84.2581434660031, 84.5367574619774, None, None, 101.281207618006, None, None, 92.4678437130354, None, 100.13537618401, None, None, None, None, None, None, None, None]","[-0.412991, -0.072852, -0.294243, 0.111272, -0.433367, -0.467419, -0.398114, 0.140786, 0.127194, 0.138757, 0.108507, 0.121054, 0.15664, 0.145982, 0.139273, 0.163074, 0.14954, 0.151545, 0.129977, 0.149612, 0.145772]"
CCC(CC)OC=O,"[None, 87.5343679550068, None, None, 96.6150506940159, 101.508365876003, None, None, None, None, None, None, 97.526193762034, None, None, None, None, None, 97.2588749280312]","[-0.437594, -0.229425, -0.059543, -0.226358, -0.448255, -0.264481, 0.239514, -0.314453, 0.145124, 0.143529, 0.147377, 0.135782, 0.141746, 0.193601, 0.139042, 0.135762, 0.159434, 0.143502, 0.143727, 0.111969]"
N[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, 99.3647951320291, None, None, 98.6400222370398, None, 94.8762232550187, None]","[-0.582454, 0.00863, -0.335652, -0.045146, -0.229571, 0.270234, -0.29485, 0.235065, 0.252936, 0.147986, 0.152589, 0.147926, 0.137302, 0.135006]"
C1=CC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, 105.225729191999, 105.186196125027, 82.4113844790286, None, None, 107.241915609009, None, None, 96.1864620470279, None, 83.245971449026, None]","[-0.18366, -0.106239, -0.373066, -0.052595, -0.314951, -0.107892, -0.338789, -0.21387, 0.132252, 0.12714, 0.167668, 0.146566, 0.12698, 0.136312, 0.132227, 0.134487, 0.144715, 0.159148, 0.14172, 0.141848]"
CC(C)(CO)NC=O,"[83.4756397430169, None, None, 100.098980661995, None, 99.653449271978, None, None, None, None, None, None, None, None, None, 105.105247464018, 109.353483393993, 94.5957267320134]","[-0.486474, -0.003212, -0.361262, -0.078425, -0.474702, -0.30229, 0.248944, -0.438785, 0.169204, 0.159224, 0.14969, 0.163655, 0.151804, 0.134894, 0.138933, 0.126771, 0.353626, 0.242558, 0.105847]"
C=CCC(C)C,"[None, 99.824131719993, 73.0545977799854, 88.3124791150041, None, 109.579386633993, None, 105.622942388977, 84.7325402700003, None, 95.5112623630026, None, None, None, None, None, None]","[-0.29816, -0.111137, -0.302644, -0.102207, -0.432413, -0.426669, 0.124052, 0.12973, 0.137197, 0.151217, 0.14825, 0.126753, 0.140937, 0.156955, 0.135948, 0.139585, 0.140145, 0.142461]"
C=CC1CC1,"[None, 108.053284746012, None, None, None, 109.136992789004, None, 104.704896722012, None, None, None, None, None]","[-0.299381, -0.121531, -0.102925, -0.242216, -0.284998, 0.129785, 0.117373, 0.13285, 0.127952, 0.138995, 0.133237, 0.134795, 0.136065]"
CC1CCN(C)CC1,"[None, None, None, None, 81.7129669619728, None, None, None, 100.457288301017, None, None, 95.6442942710056, None, None, None, None, 91.6414143600174, None, None, None, None, None, None]","[-0.427223, -0.11695, -0.264079, -0.246622, -0.16735, -0.357227, -0.246601, -0.264096, 0.140936, 0.141258, 0.140931, 0.12851, 0.139606, 0.140757, 0.138392, 0.145725, 0.139275, 0.139282, 0.131002, 0.138387, 0.145702, 0.140772, 0.139611]"
CCC1=NCCN1CCO,"[80.8087264930086, 100.917879906996, None, None, None, None, None, None, 94.6804404470136, None, 99.4344486310316, None, None, 87.6761849890054, None, 83.8195146750047, None, 86.5887118920045, None, 87.145312375026, None, 90.8218876060176, None, 103.362027462032]","[-0.403451, -0.352077, 0.20532, -0.274511, -0.125054, -0.238775, -0.229302, -0.260018, -0.004874, -0.467785, 0.128907, 0.144821, 0.164397, 0.149074, 0.165259, 0.129736, 0.121918, 0.157119, 0.135804, 0.153326, 0.145316, 0.12324, 0.111941, 0.319666]"
Cc1ccc(C=O)c(O)c1,"[103.222720464027, None, None, None, 107.379967589017, None, None, 120.282807647007, None, None, 89.498471125006, None, None, 112.585154744038, 111.396025189008, 92.1384014880467, 96.5159042720165, 113.836407689982]","[-0.477334, 0.160913, -0.221784, -0.140881, -0.026332, 0.122968, -0.371389, 0.220821, -0.416857, -0.243836, 0.161771, 0.161367, 0.145426, 0.149295, 0.151175, 0.106613, 0.364191, 0.153873]"
C/C=C(\C#N)C(=O)O,"[107.827381505994, None, None, None, 99.7067875370217, None, None, 82.9328444580318, None, None, 108.562822054027, 114.588163472046]","[-0.433145, -0.034906, 0.003177, -0.225414, 0.040607, 0.32874, -0.283504, -0.421525, 0.167556, 0.164906, 0.164868, 0.181018, 0.347622]"
C=C[C@H](C)C(=O)CC,"[None, None, None, None, None, 84.2663010829825, 84.270066136973, 109.457649888015, None, 106.660214766016, None, 100.730254716006, None, None, 89.212327021015, None, 100.403322527011, None, None]","[-0.292841, -0.136491, -0.189338, -0.412747, 0.262798, -0.300012, -0.313339, -0.414093, 0.131544, 0.136164, 0.16407, 0.155766, 0.160176, 0.145715, 0.147663, 0.156939, 0.160628, 0.139623, 0.150943, 0.146832]"
CCc1ccc(CO)nc1,"[78.9211794209944, 102.907710946002, None, None, None, 97.964195044034, 87.3800007410042, None, None, None, 100.130983621056, None, None, 87.1151919430663, None, 110.27341158806, 112.046124513043, 78.5961297589947, None, 104.046012272017, 106.515260186989]","[-0.3974, -0.345694, 0.088399, -0.133764, -0.19672, 0.205222, -0.081066, -0.485622, -0.315805, -0.106042, 0.140005, 0.142488, 0.144672, 0.143028, 0.151504, 0.160775, 0.150971, 0.126357, 0.126194, 0.3393, 0.143198]"
C=C(OC)N(CC)CC,"[None, 97.6717758500232, 53.5152225380041, 95.5683656819833, 67.0913797530062, 80.5527028210129, None, None, 112.330386090039, None, 97.0078713280229, None, None, 92.4182705020178, None, 99.9791264430475, None, None, None, None, None, None, None]","[-0.546692, 0.432761, -0.311403, -0.304928, -0.159211, -0.215503, -0.381356, -0.299478, -0.369733, 0.133565, 0.13695, 0.154474, 0.151687, 0.144099, 0.141382, 0.1504, 0.126061, 0.130858, 0.147896, 0.167037, 0.150625, 0.137064, 0.12923, 0.154214]"
CCOCC(=O)OCC,"[89.7814776839692, 87.5870787109807, 79.8304399619816, 88.0175498849996, None, 99.647801691028, None, 90.3079577349954, 101.583039447029, None, None, 95.7195953510295, None, 85.449155548028, None, 96.1990122270319, None, 101.502090786019, None, None]","[-0.413029, -0.080288, -0.291244, -0.166912, 0.352845, -0.33023, -0.274594, -0.101316, -0.403359, 0.138402, 0.148828, 0.128757, 0.14546, 0.108758, 0.162909, 0.16168, 0.14155, 0.144674, 0.14342, 0.139447, 0.144244]"
C=CC(=O)OCC(=C)C,"[None, 104.233009954008, None, None, 82.4320922759763, 95.6831998290144, None, 100.608517970028, 110.817461891042, None, 111.939447983027, 83.3545305060373, None, 110.826874526018, None, None, None, None]","[-0.248123, -0.191217, 0.396498, -0.346954, -0.272768, -0.145294, 0.073451, -0.295184, -0.431972, 0.144415, 0.161848, 0.150595, 0.165526, 0.144051, 0.121901, 0.127477, 0.163751, 0.147013, 0.134987]"
CCC/C=C/C(N)=O,"[89.9615727669782, 72.5481980169619, 100.597850316984, None, 99.7074150459844, 100.332414010012, None, 99.9665762630079, None, None, 97.1264705290088, None, None, None, 108.400924732008, 109.343443250018, 112.051772093993, None]","[-0.426559, -0.239502, -0.284562, -0.105658, -0.224135, 0.381512, -0.510392, -0.380957, 0.14433, 0.137738, 0.136182, 0.140686, 0.137496, 0.136677, 0.152491, 0.172699, 0.121687, 0.257963, 0.252307]"
C[C@@H]1CCCC(=O)O1,"[None, None, None, None, None, None, None, None, 101.849730772033, None, None, None, 96.9256676490164, None, 95.7578734000042, None, 90.5627263890299, None]","[-0.412089, 0.018789, -0.311495, -0.266321, -0.331648, 0.299608, -0.304811, -0.222287, 0.144961, 0.136608, 0.159721, 0.132818, 0.153927, 0.16067, 0.154781, 0.150116, 0.167551, 0.169102]"
Cc1cccc2c1CCC2,"[103.129849132011, None, None, None, None, None, None, None, None, None, None, 89.7783401390485, None, None, 111.032697478034, 110.880212791026, 111.251070610017, 86.5843193290156, None, 95.3600326940456, None, 86.8861511580382, None]","[-0.507822, 0.06937, -0.171336, -0.129442, -0.237104, 0.077631, 0.045568, -0.322359, -0.264457, -0.282403, 0.137515, 0.15853, 0.161602, 0.1273, 0.135787, 0.135179, 0.153625, 0.147988, 0.139151, 0.136509, 0.145029, 0.14414]"
Cc1cnc2[nH]ccc2c1,"[103.806931343014, None, None, None, None, None, None, None, None, None, None, 89.7726925579914, None, None, 106.479492174008, 98.8897708190156, 117.182913187022, 117.816697276992, 110.811814310021]","[-0.486128, 0.10103, -0.107458, -0.235382, 0.186422, -0.301642, -0.025144, -0.299762, 0.087728, -0.199174, 0.156207, 0.155951, 0.137439, 0.138952, 0.246407, 0.161365, 0.137491, 0.145698]"
C[C@H]1CN(C)C[C@@H](C)C1=O,"[None, None, None, 81.9602055079906, None, None, None, None, None, None, 100.69260417603, None, None, None, 91.1381521420039, None, 92.2293902929953, None, None, 91.101129111026, None, None, 100.677543959996, None, None]","[-0.430788, -0.109254, -0.280231, -0.168159, -0.359449, -0.280251, -0.109211, -0.430761, 0.200043, -0.29092, 0.141413, 0.158716, 0.150054, 0.150429, 0.164704, 0.15283, 0.136846, 0.142936, 0.14293, 0.152818, 0.16469, 0.150434, 0.141425, 0.150031, 0.158725]"
CCNc1nnnn1CC,"[84.8718472679874, 76.3251746879855, 112.929657184988, None, None, None, None, None, None, None, 100.594085262993, None, None, None, None, 89.1345159049975, None, None, 100.176164269014, None, None]","[-0.435881, -0.135024, -0.403324, 0.315347, -0.243744, -0.100669, -0.133167, 0.013029, -0.264038, -0.375629, 0.149593, 0.150855, 0.133427, 0.145785, 0.16095, 0.234986, 0.17174, 0.174065, 0.126248, 0.148641, 0.166809]"
CC(=O)[C@](C)(O)C(=O)O,"[90.6154371451108, None, None, None, None, None, None, 112.022279171103, 94.1181923831133, None, None, 101.206534047123, None, None, 107.147161750106, None]","[-0.497156, 0.281899, -0.323669, 0.083587, -0.437042, -0.52154, 0.329447, -0.327771, -0.368272, 0.210309, 0.165153, 0.175638, 0.176545, 0.165032, 0.158996, 0.360322, 0.368522]"
C=C(C)/C=C/C(C)C,"[None, 99.4212709419935, 111.931917875011, None, 97.5858071169905, 69.6051808070087, None, 110.981869249019, None, 90.8739708529932, None, None, None, 106.147539913026, 77.6209807729955, None, None, None, None, None, None]","[-0.324512, 0.157579, -0.523136, -0.114095, -0.194774, -0.142308, -0.411152, -0.411146, 0.120657, 0.120045, 0.162411, 0.136845, 0.162391, 0.128572, 0.162081, 0.119619, 0.146806, 0.137365, 0.141297, 0.14129, 0.146807, 0.137357]"
CCCCN(C)C,"[89.1219657249935, 86.6960159309832, 79.6164593930225, 78.8948240429896, 78.7580270809783, None, 99.4357036489571, None, None, 96.998458693011, None, 96.5723800820166, None, 90.9273091180012, None, 91.514030033018, None, None, None, None, None]","[-0.426488, -0.24906, -0.274758, -0.221106, -0.18121, -0.358265, -0.348049, 0.135476, 0.140861, 0.137126, 0.128549, 0.132437, 0.148787, 0.136314, 0.137349, 0.133552, 0.140387, 0.131215, 0.15014, 0.138752, 0.128463, 0.139526]"
O=C1CCC=C1CO,"[None, None, None, None, None, 104.896914476009, 83.3564130329969, None, 91.3358174770399, None, 82.6084223050305, None, 110.457899234022, 75.9524343420348, None, None]","[-0.305499, 0.186066, -0.300399, -0.233748, -0.148276, -0.009492, -0.083838, -0.472062, 0.157168, 0.157182, 0.145138, 0.145131, 0.170266, 0.137254, 0.137224, 0.317886]"
C=C1C[C@@H]2CCCC(=O)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 109.359758484013, None, 86.2956651889953, None, None, 97.2733076349948, None, 96.5573198659833, None, 89.1796965529904, None, None]","[-0.314767, -0.042898, -0.270403, -0.080352, -0.334438, -0.320215, -0.288845, 0.146067, -0.292574, -0.045217, 0.152492, 0.130293, 0.148517, 0.148283, 0.136516, 0.155409, 0.153628, 0.150439, 0.176931, 0.166013, 0.169826, 0.155296]"
C=CCOC=O,"[None, 98.5942140800484, 80.7189927060568, 101.081032247048, None, 110.024290515083, None, 107.514254515071, 82.6661531330988, None, 98.1875882480763]","[-0.30513, -0.076867, -0.123252, -0.246789, 0.237242, -0.318435, 0.1337, 0.136224, 0.143343, 0.157759, 0.145865, 0.11634]"
CNc1ccnc(N)c1,"[82.4000893170215, 104.034717110045, None, None, None, None, None, None, None, 91.8949279960194, None, None, 95.1918602820065, 113.91233627904, 105.801154945009, None, None, 113.517005609039]","[-0.353449, -0.366543, 0.285199, -0.255554, -0.090596, -0.309302, 0.339941, -0.535166, -0.318976, 0.147872, 0.160924, 0.155222, 0.231861, 0.13125, 0.132082, 0.248142, 0.237457, 0.159635]"
CCCn1cc(C)cc1C,"[89.7293944371364, 80.9605836710889, None, None, None, 108.338173832095, None, None, 109.307675237073, None, 100.231385061124, None, None, 97.287740342101, None, 90.981902401113, None, 117.723198436121, 89.3246511321238, None, None, 117.185423223123, 85.6744312791369, None, None]","[-0.429354, -0.182006, -0.343928, -0.034283, -0.163868, 0.042172, -0.485087, -0.248254, 0.124892, -0.501578, 0.138648, 0.139359, 0.147861, 0.143737, 0.134258, 0.168325, 0.171142, 0.157019, 0.146197, 0.13262, 0.146233, 0.130767, 0.152382, 0.163579, 0.149165]"
CCOC(=O)CCC(=O)O,"[90.4033391029686, 98.5973516249692, 102.337305264944, None, 94.3955513610195, 83.2246361429729, 95.9373409739791, None, 112.721951705978, 101.470087826993, None, None, 96.2529780011097, None, 94.0554414828794, None, 93.8464809859789, None, 112.506088610023]","[-0.404388, -0.09929, -0.265976, 0.362768, -0.347088, -0.306436, -0.31351, 0.346122, -0.327741, -0.406358, 0.141504, 0.146583, 0.138039, 0.139843, 0.145945, 0.1846, 0.170005, 0.173867, 0.186393, 0.335118]"
CC[C@H](C)CCCC(=O)O,"[88.7849933920239, None, None, None, 87.9328361700352, None, 95.8112116649766, None, 111.840929069991, 99.217330517009, None, None, 96.6282283830183, None, None, 99.4978270400142, None, None, 97.0543069940127, None, 97.8286531000195, None, 91.8729651810035, None, 113.366403449027]","[-0.45879, -0.291877, -0.079672, -0.443083, -0.379006, -0.280295, -0.328084, 0.34769, -0.329665, -0.409284, 0.171575, 0.140543, 0.140757, 0.153338, 0.143898, 0.129695, 0.143812, 0.141171, 0.142827, 0.189264, 0.146276, 0.174411, 0.152644, 0.175289, 0.173027, 0.333539]"
COC(=O)C1(CO)CCC1,"[89.9214121910083, 99.9257881780038, None, 92.1170661820292, 78.5471840570469, 94.4946977830188, None, None, None, None, 98.1555852890144, None, None, 94.5474085390284, None, 102.472219700031, None, None, 94.8479853500543, None, None, None]","[-0.256722, -0.279624, 0.308772, -0.334563, 0.092474, -0.167198, -0.468842, -0.274062, -0.252143, -0.246683, 0.151505, 0.150956, 0.142336, 0.147985, 0.134515, 0.312456, 0.134581, 0.16069, 0.151541, 0.124292, 0.136215, 0.131517]"
C#C[C@](C)(CC)NC(C)C,"[None, None, None, None, 90.9273091179655, None, 81.4142726780135, 81.5058889919962, None, 130.764090474012, 101.502090786019, None, None, 98.5860564629977, None, 99.5938359170215, None, None, 93.0966077310174, 92.5362421940054, None, None, None, None, None, None]","[-0.212764, -0.137025, 0.140329, -0.462946, -0.237782, -0.477183, -0.357332, -0.072587, -0.468399, -0.38032, 0.204936, 0.154522, 0.175101, 0.162544, 0.141154, 0.149857, 0.143367, 0.160535, 0.147071, 0.219754, 0.145954, 0.152855, 0.143624, 0.153397, 0.132793, 0.138464, 0.140078]"
C[C@@H]1C=CCC1,"[None, None, None, None, None, None, 100.726489661998, None, None, None, 112.258222554989, 112.039221913989, 83.9669792899891, None, 95.6078987489905, None]","[-0.445272, -0.058674, -0.161077, -0.149217, -0.238522, -0.313092, 0.138524, 0.139814, 0.143491, 0.122795, 0.142024, 0.135476, 0.134218, 0.132777, 0.13859, 0.138144]"
C=C(C)[C@@H]1CC1(C)C,"[None, 95.3317947889742, None, None, None, 94.8053147380193, None, None, 108.182551600024, None, 86.7813571550175, None, None, None, 106.84219237602, None, None, None, None, None, None, None]","[-0.295888, 0.023751, -0.427986, -0.162052, -0.278736, 0.048654, -0.425086, -0.478316, 0.136697, 0.116674, 0.145715, 0.134317, 0.150379, 0.147763, 0.15041, 0.137608, 0.145425, 0.144979, 0.129594, 0.147033, 0.148958, 0.160105]"
C[C@H](O)C1(O)CCCCC1,"[None, None, None, 98.3614082410298, None, None, None, None, None, None, 100.009874384041, None, None, None, 103.49380435202, 103.840816829036, None, None, None, None, 98.2785770530249, None, None, None, None, None]","[-0.472267, 0.014363, -0.483218, 0.261834, -0.489375, -0.380757, -0.28708, -0.270488, -0.256743, -0.35434, 0.154752, 0.171062, 0.13123, 0.125488, 0.314423, 0.328534, 0.158931, 0.156532, 0.137377, 0.164757, 0.135657, 0.140065, 0.13792, 0.151333, 0.145741, 0.164272]"
N#CCCC1CCCC1,"[None, None, 83.8904231920397, 86.5541988970203, None, None, None, None, None, 91.9808967290164, None, 98.9349514670086, None, 93.7316468390192, None, None, None, None, None, None, None, None]","[0.026327, -0.198194, -0.245262, -0.311389, -0.14986, -0.338469, -0.245877, -0.28362, -0.268328, 0.17716, 0.192224, 0.164897, 0.156697, 0.169313, 0.150878, 0.158504, 0.136624, 0.136703, 0.148613, 0.138912, 0.144101, 0.140044]"
CN(C)CN(C)C=O,"[80.8658298120071, None, 75.7215110300115, 91.1983930060301, 94.1909834270366, 96.0609602470237, None, 92.8236413160288, None, None, None, None, None, 91.3358174770042, None, 93.459307933029, None, None, 92.7841082490216]","[-0.340085, -0.197766, -0.353778, -0.21544, -0.142722, -0.315513, 0.16904, -0.368666, 0.14264, 0.150648, 0.145572, 0.145129, 0.138009, 0.139492, 0.163079, 0.20744, 0.17014, 0.135282, 0.143621, 0.083877]"
CCC1=NCCC1,"[79.8881707900142, 98.4222766140188, None, None, None, None, None, 100.168634161033, None, None, 86.4362272050328, None, 85.4993562680439, None, 95.8915328170235, None, 87.5676259320298, None]","[-0.449488, -0.271794, 0.104122, -0.186189, -0.130959, -0.298838, -0.335581, 0.15111, 0.142702, 0.146016, 0.141689, 0.148939, 0.128007, 0.128121, 0.138862, 0.139769, 0.146834, 0.156679]"
CC1=CC[C@H](C(C)C)CC1,"[100.818105975998, None, None, None, None, 86.4261870610224, None, None, None, None, 88.0457877900353, None, None, 107.893269951006, 83.040776006009, None, None, 94.4413595180108, None, None, None, None, None, None, 96.8823695280187, None, 84.8341967280111, None]","[-0.459161, 0.077734, -0.17882, -0.31578, -0.101678, -0.086617, -0.464872, -0.465453, -0.341427, -0.307619, 0.144048, 0.147214, 0.13427, 0.128469, 0.151966, 0.14823, 0.152433, 0.132699, 0.149192, 0.150457, 0.147068, 0.145632, 0.152605, 0.142171, 0.155032, 0.159992, 0.146333, 0.155883]"
CC[C@H](C)C(=O)C(=O)O,"[90.2219890019985, None, None, None, None, 82.5149234639812, None, 107.621558553978, 100.151691418004, None, None, 97.8223780099996, None, None, 100.525686781987, None, None, None]","[-0.436558, -0.23813, -0.157029, -0.444081, 0.162661, -0.305952, 0.308234, -0.282594, -0.367543, 0.145837, 0.157198, 0.140824, 0.153077, 0.141705, 0.179062, 0.17415, 0.155898, 0.155435, 0.357804]"
c1ccc([C@@H]2CN2)cc1,"[None, None, None, None, None, None, None, None, None, None, 111.28432858704, 111.006969609027, 108.330016215044, None, 102.071241449045, None, 91.4468865700448, None, None]","[-0.150764, -0.129655, -0.170444, 0.030672, -0.110287, -0.157728, -0.356266, -0.176392, -0.143896, 0.14435, 0.144074, 0.160732, 0.138849, 0.128796, 0.121013, 0.22621, 0.157591, 0.143145]"
C=Cc1ccc(N)cc1,"[None, 115.709522054997, None, None, None, 106.493297372009, None, None, None, 108.992038210014, None, 101.503345804016, 109.999190155003, 111.599338104994, 90.946134388025, None, None, None]","[-0.326241, -0.140132, 0.17645, -0.212351, -0.218428, 0.285226, -0.544613, -0.218581, -0.205916, 0.113798, 0.129935, 0.11978, 0.13538, 0.143056, 0.239866, 0.240006, 0.144612, 0.138154]"
C1CN(CN2CC2)CCO1,"[None, None, 78.8929415159944, 74.3736216979903, None, None, None, None, None, None, None, 95.5325976690023, None, 92.5826778599951, None, 91.0597135169879, None, 104.750077369987, None, None, None, None, None, None, None]","[-0.102776, -0.22736, -0.165959, -0.170255, -0.243508, -0.162272, -0.195636, -0.215961, -0.110771, -0.307551, 0.130543, 0.127597, 0.138467, 0.135809, 0.151372, 0.136706, 0.136189, 0.129352, 0.127185, 0.131518, 0.164773, 0.13275, 0.130939, 0.128848]"
O=C(O)C1=CCCC1,"[None, None, 110.137242135012, None, None, None, None, None, 112.270145226013, 113.874058229994, 78.9964805010183, None, 94.6955006630112, None, 85.0870828550147, None]","[-0.329291, 0.326077, -0.412515, -0.041442, -0.119199, -0.245637, -0.278345, -0.273585, 0.335375, 0.167755, 0.143565, 0.143589, 0.140193, 0.141525, 0.147742, 0.154193]"
CN(C)CCNC(=O)CO,"[79.4194215670206, None, 81.8566665230024, 75.9122737660292, None, 103.951258413006, None, 86.2962926980293, 92.3172415530232, 92.4063478310123, None, None, None, None, None, 89.5254540120449, None, 89.1759314990713, None, 108.776802623022, 81.7644227000212, None, None]","[-0.351907, -0.235591, -0.347766, -0.220035, -0.214658, -0.33606, 0.287764, -0.403407, -0.116144, -0.483125, 0.146786, 0.16352, 0.14085, 0.134945, 0.141331, 0.144607, 0.149586, 0.151136, 0.171451, 0.175694, 0.271999, 0.154472, 0.148151, 0.326401]"
C=C(C)C[C@](C)(O)CC,"[None, 96.3671846390353, 96.7480826020011, None, None, None, None, 88.2553757960412, 110.237643575008, None, 86.8805035770168, None, None, 88.4706113830329, None, 98.9556592640276, None, None, 104.824123432014, 96.0120145450046, None, 99.0943387530342, None, None]","[-0.297028, 0.057787, -0.408889, -0.413342, 0.179169, -0.447198, -0.466875, -0.279561, -0.446086, 0.120542, 0.115297, 0.148758, 0.126903, 0.155902, 0.167271, 0.184743, 0.152476, 0.167816, 0.140571, 0.313485, 0.14103, 0.135201, 0.143222, 0.150369, 0.158439]"
CC1=C(C)C(=O)OC1,"[None, None, 112.068714837022, None, None, None, None, None, None, None, None, 89.2380548900214, None, None, None, None]","[-0.451463, 0.000275, -0.01958, -0.450208, 0.303274, -0.301829, -0.248156, -0.04004, 0.160766, 0.144042, 0.160777, 0.165896, 0.130645, 0.165902, 0.139853, 0.139846]"
CC/C=C/CO,"[75.7735942769513, 99.6729020509646, None, 97.46281535298, 81.2285300139831, 100.442855594018, None, None, 83.4875624139868, None, 106.426781417998, 108.032576949011, 80.8570446859936, None, 103.316846814003]","[-0.414292, -0.250704, -0.118486, -0.206781, -0.049484, -0.464919, 0.140994, 0.138261, 0.137167, 0.138706, 0.131309, 0.136901, 0.139215, 0.10995, 0.123652, 0.308512]"
CC(=O)[C@@H]1CCC[C@@H]1C,"[84.1087963240234, None, None, None, None, None, None, None, None, 94.3459781500019, None, None, None, 95.6794347750239, None, 94.6898530820255, None, 95.1793101020025, None, None, 99.3453423530069, None, None]","[-0.469092, 0.192206, -0.300885, -0.079166, -0.318281, -0.230437, -0.317273, -0.108239, -0.511199, 0.159209, 0.161152, 0.161392, 0.15691, 0.154829, 0.149375, 0.129572, 0.143491, 0.142045, 0.168419, 0.138997, 0.166937, 0.154254, 0.155785]"
OCC#CCOCCO,"[None, 120.354343673041, None, 118.861499762029, None, 88.0137848310091, 85.7045517110252, 97.6040048780159, 104.354119191024, 81.7581476100371, None, 81.5033789560382, None, 96.0076219820514, None, 94.0886994600451, None, 104.639008277018]","[-0.451728, -0.076817, 0.017294, -0.077179, -0.169613, -0.314128, -0.121598, -0.054219, -0.474418, 0.316796, 0.145051, 0.144694, 0.146095, 0.147131, 0.133394, 0.118602, 0.122546, 0.122916, 0.325182]"
CO/C=C(/C#N)COC,"[61.8115190269961, 103.500706951002, None, None, None, None, None, 88.8571569269843, 97.1390207090128, None, None, 107.567592780007, 80.6794596390139, None, 95.8589023490345, None, None]","[-0.270627, -0.261005, 0.100624, -0.009253, -0.236755, 0.018662, -0.092265, -0.295941, -0.246701, 0.151125, 0.155598, 0.154006, 0.154795, 0.141944, 0.136911, 0.124036, 0.129679, 0.145168]"
CC(C)C(C)(C)N,"[86.5152933389758, None, 76.5454303470001, 82.1101801589687, None, 85.6788238419832, None, None, None, 94.782724414005, None, None, None, None, None, None, None, None, None, 98.9085960890038, None]","[-0.465696, -0.087885, -0.469475, 0.12803, -0.455814, -0.492614, -0.547086, 0.152694, 0.147126, 0.144891, 0.126393, 0.148011, 0.142379, 0.172849, 0.149543, 0.149817, 0.140391, 0.174113, 0.144248, 0.144179, 0.226927, 0.226979]"
CCC[C@H](CC)C(C)C,"[88.1248539240141, 84.9835438699908, None, None, 86.6696605529784, None, 84.5913507450179, None, 100.140396255997, None, None, 96.1387713630056, None, 94.6170620380309, None, None, 94.7312686760279, None, 99.0817885730302, None, None, 92.163501848019, None, None, None, None, None, None]","[-0.428811, -0.252143, -0.387881, -0.103092, -0.279316, -0.459239, -0.095992, -0.464851, -0.468312, 0.137237, 0.141121, 0.135193, 0.142714, 0.137573, 0.16945, 0.158594, 0.15454, 0.144087, 0.146974, 0.143662, 0.142801, 0.149265, 0.146934, 0.148511, 0.148241, 0.147586, 0.149614, 0.148533, 0.147007]"
CCC[C@@H]1CCOC1=O,"[89.4470153869932, 88.0031171779647, None, None, None, None, None, None, None, 99.6082686239851, None, None, 96.2134449339954, None, 97.1509433800184, None, None, 97.7226040790019, None, 95.0387480860007, None]","[-0.431331, -0.245901, -0.325666, -0.174533, -0.314941, -0.063406, -0.234429, 0.329041, -0.300635, 0.141364, 0.143715, 0.13108, 0.174859, 0.122439, 0.14959, 0.156049, 0.16439, 0.153929, 0.155543, 0.136092, 0.132748]"
CC(C)(O)[C@H](O)C(=O)O,"[87.5996288909847, None, 98.4894200770277, None, None, None, None, 112.977347869011, None, None, None, None, None, None, 107.574495379026, None, 105.691968379035, None]","[-0.435757, 0.11834, -0.475274, -0.495964, 0.017433, -0.517999, 0.31019, -0.313804, -0.376274, 0.182477, 0.134742, 0.154876, 0.145629, 0.178273, 0.164066, 0.328401, 0.163723, 0.352567, 0.364355]"
NC(=O)CN1CCCC1,"[104.105625627009, None, None, None, None, None, None, None, None, None, None, 85.872724122993, None, 90.4598149130044, None, 96.0597052289912, None, None, None, None, None]","[-0.482937, 0.300832, -0.364119, -0.241135, -0.235452, -0.235236, -0.23935, -0.253392, -0.25179, 0.25341, 0.272625, 0.159084, 0.161398, 0.146139, 0.14089, 0.134048, 0.137016, 0.136326, 0.137463, 0.167666, 0.156515]"
CC(=O)/N=C(\N)NC#N,"[None, None, 99.0667283569612, None, 115.748427613006, 95.3311672799758, None, None, 95.6530793970191, None, None, 114.443208893019, None, 100.437208012997]","[-0.445465, 0.372307, -0.434749, -0.40165, 0.461063, -0.492144, -0.333974, -0.072373, 0.005876, 0.151803, 0.154537, 0.15457, 0.319126, 0.275253, 0.285818]"
C=C(C)[C@@H]1CO1,"[None, 98.651944907974, None, None, None, None, 110.319219745016, None, 86.4123818629859, None, None, None, 103.160597073005, None]","[-0.305233, 0.045401, -0.44259, 0.014855, -0.062686, -0.326989, 0.132684, 0.122384, 0.169208, 0.150415, 0.134044, 0.135945, 0.120167, 0.112394]"
CC(C)OC1CCCCC1,"[84.96973867199, None, 85.0795527469981, 86.3853989759827, None, None, None, None, None, None, None, None, None, 92.0637279169856, None, None, None, 92.3040638639852, None, None, None, None, 97.6811884849994, None, None, None, None, None]","[-0.39338, -0.001672, -0.397131, -0.301784, -0.021246, -0.267827, -0.291397, -0.274762, -0.285124, -0.273209, 0.145293, 0.140436, 0.129224, 0.110112, 0.131491, 0.140022, 0.14356, 0.123321, 0.1435, 0.155039, 0.14451, 0.141074, 0.141222, 0.14357, 0.145737, 0.141189, 0.154122, 0.13411]"
O=C(O)C=C1CCCC1,"[None, 110.624816627993, 109.505340572002, None, None, None, None, None, None, 112.136485808993, 111.355237104004, 82.8067151489936, None, 96.9281776850101, None, None, None, None, None]","[-0.357664, 0.360805, -0.416447, -0.258108, 0.101312, -0.312688, -0.268124, -0.263812, -0.30975, 0.331416, 0.154859, 0.154215, 0.163337, 0.143274, 0.142215, 0.1434, 0.142442, 0.1751, 0.174216]"
NC(CC(=O)O)CC(=O)O,"[86.144435519949, 77.8035858920339, None, None, None, None, None, None, None, 106.556048271993, None, 87.6059039809688, None, None, None, None, None, None]","[-0.563207, 0.007449, -0.325439, 0.309531, -0.323529, -0.389997, -0.341083, 0.324849, -0.329798, -0.397327, 0.232765, 0.231233, 0.183584, 0.158437, 0.187007, 0.337551, 0.194976, 0.168072, 0.334925]"
CCc1c(N)cccc1N,"[76.6866198719647, 101.347096062982, None, 104.622693043023, None, None, None, None, None, None, None, None, None, 89.3372013119851, None, 90.8702057990383, None, 112.39439200802, 110.644896916014, None, None, None]","[-0.356233, -0.552971, -0.008313, 0.315872, -0.554527, -0.27101, -0.160788, -0.270979, 0.315956, -0.554548, 0.130869, 0.145096, 0.130838, 0.173553, 0.173496, 0.240533, 0.233703, 0.131403, 0.132402, 0.131396, 0.240552, 0.233699]"
CCN1CCC[C@H](C)C1,"[81.136286191002, 84.5995083619616, None, None, None, None, None, None, None, 99.3654226409918, None, None, 90.5269583760132, None, 90.8388303490105, None, 98.4844000050047, None, 97.8738337480124, None, None, 100.397047436991, None, None, 90.766039305016, None]","[-0.441904, -0.17753, -0.158184, -0.246688, -0.258502, -0.283716, -0.087124, -0.439545, -0.283953, 0.140943, 0.146772, 0.13974, 0.128175, 0.1279, 0.142597, 0.141822, 0.14025, 0.138899, 0.140682, 0.143185, 0.129922, 0.144419, 0.142503, 0.140126, 0.139335, 0.149878]"
C=C1CC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 111.200869890001, None, 82.921549295989, None]","[-0.26443, -0.049658, -0.294273, 0.285654, -0.240345, -0.187629, 0.318014, -0.250476, 0.149683, 0.169652, 0.181909, 0.1819]"
C1=C2CCCN=C2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.287723766001, 85.0883378730115, None, 97.6422829270263, None, 79.386791098996, None, 88.6751793170158, None, 97.5952197520024, None, 79.7400786659958, None]","[-0.148229, 0.003638, -0.321792, -0.295646, -0.170038, -0.173632, 0.069984, -0.306798, -0.298598, -0.273608, 0.135507, 0.158246, 0.143937, 0.138256, 0.149312, 0.141427, 0.141344, 0.154829, 0.157443, 0.144769, 0.152961, 0.144072, 0.152617]"
O=C1C[C@@H]2CC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, 94.4093565590203, None, None, 98.7065381910145, None, 99.8140915760361, None, None, 109.011490989036]","[-0.350297, 0.258224, -0.325259, -0.072257, -0.32679, -0.227092, 0.002143, -0.346891, 0.15498, 0.159688, 0.141727, 0.136779, 0.153281, 0.131089, 0.13872, 0.133463, 0.238494]"
CCO[C@H](C#N)N(C)C,"[88.6431763580252, 89.8028129899867, None, None, None, None, 83.7115831269919, None, 101.625710059028, None, None, 94.4419870270449, None, None, 93.8220081350407, None, None, None, None, None]","[-0.415178, -0.084757, -0.297066, 0.108473, -0.218787, 0.046994, -0.197987, -0.352735, -0.347165, 0.148423, 0.14147, 0.137221, 0.143081, 0.113676, 0.173257, 0.156936, 0.144202, 0.15725, 0.160441, 0.133922, 0.148329]"
C[C@@H]1C=COCC1,"[None, None, None, None, None, None, None, 100.448503175004, None, None, None, 111.958273253015, 109.40305660501, 94.202278589008, None, 98.9964473490317, None]","[-0.442994, -0.068776, -0.235948, 0.020537, -0.281381, -0.088247, -0.319592, 0.140842, 0.144298, 0.145066, 0.134707, 0.140191, 0.139757, 0.135253, 0.13802, 0.144109, 0.154159]"
CC[C@]1(C)CCCC(=O)O1,"[88.8853948320201, None, None, None, None, None, None, None, None, None, 99.0284503080222, None, None, 96.0415074680015, None, 99.6402715830113, None, None, 96.0979832780016, None, 95.6618645229969, None, 89.8241482960041, None]","[-0.463762, -0.241195, 0.146438, -0.464411, -0.362068, -0.294252, -0.312017, 0.285205, -0.304411, -0.221197, 0.153523, 0.146296, 0.147221, 0.163006, 0.151344, 0.153098, 0.157851, 0.168009, 0.172621, 0.167584, 0.163441, 0.152998, 0.167091, 0.167588]"
CCCCCCCCNC,"[89.1401634859832, 87.4207888259725, 87.683087587988, 87.6335143769705, 87.5557032609886, 87.6335143770062, 80.4159058590016, 82.7690646090173, 82.2519971929673, 100.073252792988, None, None, 96.9746133509998, None, 97.2551098740051, None, 97.1892214289931, None, 97.2400496580074, None, 97.1283530560041, None, 97.3341760080195, None, 90.0908396210085, None, 92.8776070899996, 91.2573788520239, None, None]","[-0.425909, -0.23386, -0.275813, -0.275134, -0.279646, -0.294278, -0.265202, -0.163993, -0.354587, -0.32805, 0.134981, 0.135321, 0.140373, 0.128263, 0.128602, 0.1341, 0.134883, 0.138288, 0.137608, 0.141441, 0.139181, 0.140409, 0.137696, 0.146774, 0.128797, 0.115683, 0.13087, 0.203901, 0.137836, 0.139779, 0.121684]"
O=C1OCCCO1,"[None, None, None, None, None, None, None, 94.9006961060282, None, 99.0460205600135, None, None, None]","[-0.30738, 0.40538, -0.245553, -0.093326, -0.332767, -0.093506, -0.245495, 0.150062, 0.144309, 0.153344, 0.170484, 0.150084, 0.144364]"
O=C[C@H](O)C(=O)O,"[None, None, None, None, None, 112.231239668004, 91.5981162390197, None, 112.667985932043, None]","[-0.286591, 0.120947, -0.011589, -0.508287, 0.315326, -0.30718, -0.365967, 0.155042, 0.167279, 0.355276, 0.365742]"
C=CCN1C(=O)CCC1=O,"[None, 94.3108376459837, 98.6136668589637, None, None, None, None, None, None, None, 110.078883798016, None, 108.008731606999, 82.2595273010197, None, 93.7341568750485, None, None, None]","[-0.27456, -0.111612, -0.268898, -0.110115, 0.262535, -0.320003, -0.287726, -0.284858, 0.253363, -0.325444, 0.135584, 0.137734, 0.163875, 0.179204, 0.188163, 0.165075, 0.165946, 0.165805, 0.165934]"
O=CC#Cc1ccccc1,"[None, 113.749183939024, None, 140.664299966985, None, None, None, None, None, None, 86.4726227270122, 112.435180093024, 111.563570092013, 111.372807356031, None, None]","[-0.256348, 0.022032, 0.041156, -0.043073, 0.096902, -0.165193, -0.151221, -0.123125, -0.152365, -0.168828, 0.113436, 0.168953, 0.15321, 0.151332, 0.152295, 0.160836]"
Cc1cccc(N)c1N,"[103.357634899007, None, None, None, None, 106.228488574035, None, 106.963929122033, None, 90.0569541350584, None, None, 111.448735945053, 111.570472691031, 111.583022870928, 84.2744587000332, None, 83.9745093980414, None]","[-0.565263, 0.092838, -0.184614, -0.175564, -0.221243, 0.236085, -0.610939, 0.186753, -0.604215, 0.174299, 0.156005, 0.142624, 0.12536, 0.132374, 0.131919, 0.255404, 0.233371, 0.239821, 0.254985]"
O=NC1CCCCC1,"[None, 38.7894688350152, None, None, None, None, None, None, 63.4995182370147, None, None, None, None, 96.5686150280261, None, None, None, None, None]","[-0.220427, 0.067758, 0.005015, -0.34123, -0.28473, -0.270888, -0.284559, -0.341241, 0.141375, 0.157115, 0.156899, 0.164104, 0.143451, 0.141912, 0.143962, 0.143431, 0.164105, 0.156844, 0.157104]"
CN[C@H](C)CCO,"[83.0332458979567, None, None, None, 89.0529397349894, 97.3919068359807, 91.8277845330106, None, None, 94.2261239309835, None, 100.169261669996, None, None, 97.969842624984, None, 91.2034130780175, None, 105.237024354006]","[-0.320886, -0.446201, -0.05679, -0.425187, -0.29683, -0.045132, -0.489472, 0.146345, 0.134123, 0.148869, 0.231998, 0.149357, 0.140095, 0.143512, 0.146592, 0.145949, 0.132778, 0.122142, 0.10161, 0.337128]"
C#CCN1C(=O)CNC1=O,"[None, 115.760350284011, 95.6135463300119, None, None, None, None, None, None, None, 131.84466097203, 85.1278709400187, None, 83.838967454027, None, 106.787599093015]","[-0.122962, -0.04491, -0.306229, -0.138532, 0.236051, -0.315639, -0.137968, -0.372486, 0.355086, -0.343704, 0.211354, 0.201976, 0.197085, 0.16111, 0.161469, 0.2583]"
Nc1ccc(N)nc1,"[104.934565016021, None, None, None, 105.406451784006, None, None, None, 86.3427283639121, None, 110.993164410991, 111.844066614911, 89.8009304630271, None, 105.654945348021]","[-0.553913, 0.222778, -0.176075, -0.248567, 0.326975, -0.542811, -0.278812, -0.132732, 0.236414, 0.237606, 0.148637, 0.144679, 0.236804, 0.245409, 0.133609]"
CCCCC1(C#N)CC1,"[89.3666942349107, 88.2578858319636, None, 92.6052681839738, None, None, None, None, None, 100.235150115007, None, None, 96.4544083899935, None, 97.6033773690175, None, 96.9639456979911, None, None, None, None, None]","[-0.427279, -0.236213, -0.309078, -0.306082, 0.023015, -0.231004, 0.031715, -0.236081, -0.241032, 0.135948, 0.142973, 0.142099, 0.134112, 0.130606, 0.168395, 0.145415, 0.149012, 0.166035, 0.157539, 0.149926, 0.152613, 0.157368]"
C/C(=N\O)C(=O)CO,"[None, None, 65.6280287649912, 95.2627687989701, None, None, 90.6091620550197, 89.01654421301, None, None, 81.6514710800211, 77.695654344021, None, 108.603610139031]","[-0.45205, 0.077548, -0.072984, -0.353613, 0.210579, -0.333816, -0.068854, -0.47605, 0.166192, 0.166231, 0.172491, 0.341733, 0.14403, 0.144046, 0.334518]"
C=CN(C)C=O,"[None, 113.415976660045, None, None, None, 111.330764253066, None, 109.212921378098, None, None, None, 93.9751203310822]","[-0.410683, 0.020989, -0.078358, -0.398784, 0.176919, -0.346936, 0.148615, 0.137648, 0.141794, 0.166886, 0.16686, 0.186954, 0.088096]"
O=C(O)/C=C/C1=CCCC1,"[None, 112.82235314601, 108.034459476006, None, 122.311544243986, None, None, None, None, None, 112.735129395016, 111.781315714998, 109.372936173015, 112.828628236029, 75.4805475740135, None, 95.3104594830281, None, 87.2984245709961, None]","[-0.33928, 0.342054, -0.416089, -0.255678, -0.109612, 0.138058, -0.163372, -0.252362, -0.285764, -0.349344, 0.334662, 0.159669, 0.167614, 0.148857, 0.142663, 0.14298, 0.142109, 0.140886, 0.154071, 0.157877]"
C[C@H](O)CC[C@H](C)O,"[None, None, None, 91.333934950009, None, None, None, 101.294385307008, None, None, None, 103.956278485029, 96.5284544520205, None, None, None, None, None, None, None, None]","[-0.456305, 0.020112, -0.506039, -0.274918, -0.286516, 0.045268, -0.412932, -0.488121, 0.154366, 0.136282, 0.145049, 0.145092, 0.322615, 0.159715, 0.143729, 0.138513, 0.147647, 0.116762, 0.144768, 0.128299, 0.137145, 0.339469]"
CCOC(=N)CO,"[90.1636306650031, None, 100.870816732008, None, 97.8311631360131, 90.2521094340294, 101.311328050037, None, None, 96.1883445740231, None, 98.8132147210306, 83.8741079580453, None, 103.159342055008]","[-0.399463, -0.08064, -0.281259, 0.176844, -0.399947, -0.082257, -0.475522, 0.141189, 0.13734, 0.140191, 0.139811, 0.138808, 0.225443, 0.148671, 0.147907, 0.322883]"
ON=C1CCC1,"[61.3157869170349, None, None, None, None, None, 83.2296562150315, 86.7964173710151, None, 99.2524710210273, None, None, None]","[-0.37115, -0.066335, 0.014961, -0.239811, -0.270451, -0.267534, 0.330748, 0.141978, 0.144524, 0.13938, 0.135718, 0.152895, 0.155078]"
C#CC(C)(C)NC,"[None, 115.297248641968, 70.9292247969831, None, 70.7315594619828, 84.1815873679823, 130.796720942001, None, None, None, None, None, None, 98.0445161960095, 93.1060203659936, None, None]","[-0.206163, -0.075443, 0.022354, -0.433672, -0.40083, -0.339173, -0.339819, 0.205966, 0.155329, 0.149538, 0.167308, 0.159425, 0.145919, 0.145085, 0.214771, 0.140925, 0.144367, 0.144112]"
C=CC[C@H](C#N)CC,"[None, 101.017026328995, None, None, None, None, 91.7267555839803, 109.401174078015, None, 106.194603088014, 85.7001591480007, None, None, 98.5189129999889, None, 100.377594658005, None, None]","[-0.290799, -0.115956, -0.31219, -0.10024, -0.234629, 0.039774, -0.261346, -0.433251, 0.132059, 0.137393, 0.145372, 0.172704, 0.176631, 0.17846, 0.150158, 0.163422, 0.13844, 0.147402, 0.166595]"
OOCc1ccccc1,"[43.8528389560012, 59.8285905870088, 100.606635443033, None, None, None, None, None, None, None, 86.4092443180295, None, 112.984250468029, 111.153179206015, 111.33892187001, None, None]","[-0.319156, -0.18287, -0.062317, -0.04186, -0.213498, -0.11315, -0.152786, -0.140692, -0.155499, 0.334456, 0.148923, 0.1412, 0.17014, 0.147832, 0.146455, 0.145707, 0.147114]"
CC1(C)C(=O)C[C@@H]1C(=O)O,"[80.5552128570423, None, None, None, None, None, None, None, 112.633472937023, None, None, None, None, None, None, None, 94.2229863860271, None, None, 112.314698365043]","[-0.414509, -0.021266, -0.465209, 0.167511, -0.247226, -0.292857, -0.159107, 0.304659, -0.318003, -0.403496, 0.165131, 0.161686, 0.144876, 0.168742, 0.175784, 0.166675, 0.159934, 0.192842, 0.17575, 0.338085]"
C[C@@H]1[C@H](C(C)(C)C)N1C,"[None, None, None, 82.1566158249585, None, None, None, 79.8003195299864, None, 96.7273748050177, None, None, None, None, 98.9732295160189, None, None, None, None, None, None, None, None, 94.7024032619938, None, None]","[-0.511576, 0.031835, -0.081619, 0.019091, -0.446043, -0.426996, -0.527, -0.262174, -0.321512, 0.149052, 0.14264, 0.168421, 0.129945, 0.151974, 0.147622, 0.140866, 0.159357, 0.149323, 0.14242, 0.146144, 0.150687, 0.157073, 0.181177, 0.122217, 0.142904, 0.14417]"
O=C(O)CCOCC(=O)O,"[None, 112.915851986988, None, 83.7517437029975, 86.2291492350205, 82.155360807033, None, None, 110.823109472063, 109.618919701036, 94.3007975020447, None, 95.1014989860206, None, 84.3773701760587, None, None]","[-0.318045, 0.338555, -0.403323, -0.323124, -0.093924, -0.35453, -0.122808, 0.309438, -0.308031, -0.376747, 0.339498, 0.176683, 0.176702, 0.147331, 0.147315, 0.155553, 0.155568, 0.35389]"
CCc1ccncc1C#N,"[79.8693455200261, 104.782707837976, None, None, None, None, None, None, None, None, 100.773552837004, None, None, 86.9733749089964, None, 112.776544989018, 106.578011087009, 107.372437481001]","[-0.407545, -0.352743, 0.059791, -0.134744, -0.045163, -0.208648, -0.088902, 0.17728, -0.287456, 0.045568, 0.148329, 0.166352, 0.142957, 0.144633, 0.176799, 0.148083, 0.152237, 0.163171]"
CCC(=O)OOC(=O)CC,"[87.3561553989574, None, None, 89.1815790799857, 45.4912649550022, None, None, None, None, 100.911604816976, None, None, 92.2306453109922, None, None, None, None, None, None]","[-0.416101, -0.304193, 0.368954, -0.290973, -0.143454, -0.143454, 0.368901, -0.290944, -0.304163, -0.41612, 0.156706, 0.145099, 0.148954, 0.163237, 0.171767, 0.171773, 0.163239, 0.156705, 0.145099, 0.148967]"
C/C=C/C(=O)C#COCC,"[102.460924538024, None, 94.1891009000057, None, 108.33566379603, None, 118.30991935103, 52.8488079800102, None, 83.8527726520278, None, None, 105.776682094035, None, 97.3140957200345, None, 101.85475084402, None, None]","[-0.428364, -0.040431, -0.245347, 0.16529, -0.329601, -0.224011, 0.340066, -0.243312, -0.081221, -0.41214, 0.153896, 0.153911, 0.138417, 0.163803, 0.146473, 0.146911, 0.146915, 0.151121, 0.146503, 0.15112]"
CO/C=C(/C#N)OC,"[53.3859556840094, None, None, None, None, None, 54.6497588100289, None, None, None, 107.886367351916, 95.9837766400403, None, None]","[-0.267069, -0.274911, 0.056292, 0.181021, -0.241043, 0.022371, -0.291428, -0.251772, 0.151553, 0.152081, 0.152932, 0.162905, 0.145209, 0.150621, 0.151239]"
c1ccc(N2CCC2)cc1,"[None, None, None, 99.9822639880396, None, None, None, None, None, None, None, 112.056792166052, 110.545122985052, 111.544744822025, None, None, 100.857011534043, None, None, None, None, None]","[-0.185126, -0.136569, -0.244395, 0.202432, -0.144975, -0.189385, -0.283608, -0.189445, -0.244213, -0.136587, 0.136555, 0.137226, 0.161464, 0.133331, 0.135902, 0.141535, 0.137969, 0.135845, 0.133369, 0.161443, 0.137232]"
CCN1CCC1,"[82.8807612110028, 81.4205477679799, None, None, None, None, 100.309823685997, None, None, 90.8564006010019, None, 93.064604772009, None, 100.90595723599, None, None, None]","[-0.403413, -0.20192, -0.157229, -0.207092, -0.230448, -0.231514, 0.135093, 0.136112, 0.142238, 0.13421, 0.116617, 0.123015, 0.12239, 0.127231, 0.133335, 0.129231, 0.132143]"
CCCON(N=O)C(C)=O,"[90.6443025590023, 89.3321812399621, None, 40.3789491319971, 26.5819087490176, None, 65.1385717449785, 88.9814037089917, None, 99.5888158450342, None, None, 97.3655514580116, None, 95.9480086270236, None, 96.7003919179788, None, None]","[-0.440028, -0.225706, -0.147864, -0.227686, 0.060794, 0.135451, -0.270501, 0.292404, -0.452621, -0.266164, 0.139547, 0.146371, 0.151609, 0.152658, 0.135597, 0.141075, 0.171014, 0.155629, 0.179673, 0.168748]"
CC(=O)/C=C(/C)N(C)C,"[None, None, 93.0784099700276, None, 88.2597683589945, 87.6837150970221, 67.2231566430302, None, 94.1985135350176, None, None, 101.667753162029, 86.6966434400173, None, None, 90.2339116730397, None, None, None, None, None]","[-0.475986, 0.210966, -0.337373, -0.31088, 0.25579, -0.511492, -0.167078, -0.378588, -0.398208, 0.160157, 0.149378, 0.166125, 0.140573, 0.172971, 0.155061, 0.159337, 0.169409, 0.161126, 0.153731, 0.172486, 0.151407, 0.201086]"
CC1(C)CCNC1,"[85.3293013289739, None, None, None, None, None, None, None, None, None, None, None, None, 96.0722554090309, None, 88.5208121030131, None, 90.4296944810091, 89.4451328600337, None]","[-0.467642, 0.105305, -0.496595, -0.295413, -0.176114, -0.367404, -0.215739, 0.150477, 0.14831, 0.143916, 0.166326, 0.148578, 0.141975, 0.137236, 0.141698, 0.12944, 0.126429, 0.206549, 0.135309, 0.137358]"
CCOC[C@H](O)CC,"[87.8663202159891, 86.0979998539593, 88.2283929090024, None, None, None, None, 101.37470645902, None, None, 93.9443723900172, None, 95.6009961500079, None, None, 105.509990768995, 98.5590735759945, None, 100.302293578016, None, None]","[-0.413569, -0.070676, -0.332761, -0.124969, 0.077108, -0.483448, -0.25682, -0.429473, 0.133384, 0.143077, 0.140265, 0.115626, 0.116582, 0.13338, 0.120828, 0.116571, 0.32513, 0.135316, 0.124985, 0.137468, 0.129233, 0.162764]"
CCOC(=O)/C=C(/C)OC,"[89.2738229029668, 89.4181499729591, None, None, 109.191586071974, None, 98.8100771760028, None, None, 101.413612017028, None, None, 98.3896461460299, None, 112.09381519703, 90.1360202690015, None, None, 97.3511187510124, None, None]","[-0.40109, -0.091639, -0.270389, 0.389743, -0.378954, -0.355055, 0.317779, -0.434865, -0.268778, -0.280596, 0.136225, 0.141807, 0.141792, 0.139612, 0.134272, 0.153413, 0.152389, 0.160236, 0.140694, 0.179862, 0.143018, 0.150524]"
CC(=O)OCCON(C)C,"[95.1058915490095, None, 100.28848837998, 93.2321496749605, 84.4520437469416, 53.5604031859614, 53.8597249789904, 67.2589246559756, None, 97.2783277070178, None, None, 95.870197511006, None, 92.6981395160246, None, 94.8699481649632, None, None, None, None, None]","[-0.448531, 0.372796, -0.339411, -0.275712, -0.109994, -0.084592, -0.288798, -0.121207, -0.306841, -0.305565, 0.157777, 0.158819, 0.15907, 0.165579, 0.149325, 0.153836, 0.124136, 0.136142, 0.141171, 0.139469, 0.145712, 0.136171, 0.140649]"
C=CC1=CCC[C@@H]1C=C,"[None, 120.265864904015, None, None, None, None, None, None, None, 109.119422537013, None, 99.1464220000097, 112.407569697022, 78.2710800970306, None, 95.5100073450236, None, None, 105.349348465008, 109.305165201008, None]","[-0.299921, -0.139944, 0.118305, -0.154272, -0.27129, -0.29903, -0.201648, -0.138942, -0.2975, 0.131572, 0.124714, 0.123326, 0.138275, 0.142912, 0.139572, 0.153164, 0.14551, 0.178647, 0.148479, 0.12995, 0.12812]"
CC1=C[C@H](C)C[C@H](C)C1,"[100.53070685401, None, None, None, None, None, None, None, None, 88.0395127000155, None, None, 108.461165595999, None, 100.841951318009, None, None, 97.9208969230006, None, None, 100.462935882003, None, None, 85.4083674630239, None]","[-0.458363, 0.089625, -0.211353, -0.025026, -0.450808, -0.366617, -0.08592, -0.441355, -0.341566, 0.148323, 0.144609, 0.134593, 0.13326, 0.13294, 0.140654, 0.143604, 0.143849, 0.148715, 0.152926, 0.136872, 0.140362, 0.143777, 0.142697, 0.155786, 0.148414]"
C[C@@H]1CC(=O)O[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.814968431006, None, None, None, 91.219728312012, None, None, 101.863535969998, None, None, 97.5155261090253, None]","[-0.427823, -0.118229, -0.353329, 0.313121, -0.304112, -0.225317, 0.041759, -0.415695, -0.343028, 0.147188, 0.151764, 0.143765, 0.145621, 0.172612, 0.169536, 0.134284, 0.160127, 0.136639, 0.145472, 0.158505, 0.16714]"
NC(=O)Cc1cccnc1,"[None, None, 76.4086333850245, None, None, None, None, None, None, None, 113.328125400017, None, None, None, 110.744043338013, 112.235632231028, 106.416741274024, 105.615412281014]","[-0.477054, 0.331721, -0.360357, -0.376768, -0.002135, -0.13048, -0.137137, -0.056442, -0.206806, -0.080956, 0.257488, 0.27423, 0.179393, 0.173802, 0.164761, 0.146865, 0.148063, 0.151812]"
OCOCOCO,"[99.6327414749946, 89.7362970360119, None, None, None, None, 102.802916943016, 98.0501637769952, None, 98.6607300339875, None, None, None, None]","[-0.466766, 0.057505, -0.325036, 0.039502, -0.325112, 0.0578, -0.466856, 0.314425, 0.133565, 0.121157, 0.145435, 0.145342, 0.133505, 0.121114, 0.31442]"
Cc1ccc(C(=O)O)[nH]1,"[111.025167370017, None, None, None, 118.540842663018, None, 110.539475403995, None, None, 87.1133094159998, None, None, 117.989889761018, 118.620536306031, None, None]","[-0.483512, 0.176727, -0.187949, -0.204533, 0.095136, 0.316819, -0.322291, -0.452252, -0.309443, 0.15848, 0.15221, 0.158501, 0.144035, 0.157207, 0.342492, 0.258369]"
CC#CC#CC(C)(C)O,"[128.602321969012, None, 162.625859948968, None, 114.615146359013, None, None, 80.1849825469782, 87.6824600789896, None, None, None, None, None, None, None, None, 105.577761741002]","[-0.501655, -0.063832, 0.022275, 0.135241, -0.186802, 0.08807, -0.393598, -0.38557, -0.443709, 0.171144, 0.171834, 0.171952, 0.154747, 0.141054, 0.15669, 0.139557, 0.146178, 0.156941, 0.319482]"
C[C@]1(CN)C=CC=CC1,"[None, None, 87.3624304890129, None, None, None, None, None, None, 100.044387379025, None, None, 91.2209833300444, None, 97.9786277510332, None, 109.235511702041, 109.699240853012, 110.403305951018, 109.022158642009, 75.9348640900435, None]","[-0.472925, 0.173083, -0.248033, -0.556494, -0.325629, -0.088774, -0.11648, -0.196258, -0.306529, 0.144492, 0.149132, 0.170683, 0.143084, 0.163729, 0.228506, 0.238056, 0.17491, 0.140372, 0.137213, 0.136035, 0.155031, 0.156795]"
CCCCNCC(C)(C)C,"[89.1050229820006, 87.5362504819664, 80.5771756719868, 81.413017659981, 83.13929491901, 77.7496201179918, 87.4364765510042, None, None, 100.196244556999, None, None, 96.993438620988, None, 97.3881417819902, None, 90.479895201025, None, 91.9124982480107, 90.860165655028, None, 99.9345733040173, None, None, None, None, None, None, None, None]","[-0.427163, -0.243609, -0.276912, -0.157618, -0.36489, -0.223298, 0.028385, -0.435204, -0.425622, -0.497447, 0.137476, 0.141113, 0.135145, 0.127257, 0.129892, 0.125672, 0.143942, 0.131831, 0.113164, 0.212941, 0.137756, 0.152347, 0.144749, 0.14576, 0.149141, 0.142751, 0.137125, 0.158932, 0.150168, 0.153172, 0.153045]"
CC(C)O[C@H](C)CO,"[86.0164236840226, None, 87.0700112950021, None, None, None, 97.9704701339824, None, None, None, 92.9541631880203, None, None, None, None, 101.436202341007, None, None, 94.0159084160149, None, 105.979367501022]","[-0.43569, 0.008324, -0.384364, -0.332276, -0.06144, -0.40094, -0.032651, -0.470389, 0.145179, 0.145486, 0.156365, 0.118633, 0.143615, 0.142057, 0.132832, 0.136067, 0.144254, 0.146682, 0.135646, 0.122928, 0.119796, 0.319885]"
Cc1ccnc(C(=O)O)c1,"[104.190966851008, None, None, None, None, 104.484641062979, None, 115.075110455993, None, None, 90.9191515010218, None, None, 112.83239329002, 107.593320649014, 114.767631046021, 114.419991060007]","[-0.464877, 0.133965, -0.142167, -0.093918, -0.332311, 0.145767, 0.310634, -0.311302, -0.378976, -0.187641, 0.170351, 0.151645, 0.158476, 0.148891, 0.150072, 0.356306, 0.185084]"
Cc1cccnc1C(=O)O,"[108.670126093042, None, None, None, None, None, 103.43481850599, None, 114.463916690003, None, 90.7854920840382, None, None, 111.030814951074, 112.646650626025, 107.89389746004, 114.591301017038]","[-0.425925, 0.03169, -0.105695, -0.142531, -0.091637, -0.332693, 0.160586, 0.320616, -0.318799, -0.379287, 0.175023, 0.123919, 0.175022, 0.148769, 0.152277, 0.151131, 0.357534]"
C=CC1(OO)CCCCC1,"[None, 96.7217272239963, 58.0784679860043, 49.5543857300167, None, None, None, None, None, None, 109.191586072009, None, 106.908080821032, None, None, None, None, None, 97.5682368650349, None, None, None, None, None]","[-0.258688, -0.261921, 0.275148, -0.187333, -0.31536, -0.398991, -0.287503, -0.274971, -0.280017, -0.339543, 0.138334, 0.1444, 0.160271, 0.33141, 0.172594, 0.164136, 0.171762, 0.139833, 0.142311, 0.139639, 0.166978, 0.141297, 0.154591, 0.161623]"
C=N/C=C/C,"[None, 89.8404635299986, None, 104.758234987002, 97.4213997589954, None, 104.756979969005, 108.182551599989, 81.7255171419946, None, None]","[-0.178825, -0.159632, -0.050491, -0.083996, -0.42593, 0.134475, 0.094514, 0.099609, 0.141144, 0.147882, 0.147889, 0.133363]"
C=C(C)/N=N/C,"[None, 102.214941010038, None, None, 57.6272890150377, 112.334151144029, None, 90.8865210330328, None, None, 80.4868143760366, None, None]","[-0.296284, 0.140772, -0.437738, -0.105581, -0.125604, -0.310324, 0.138662, 0.132371, 0.154622, 0.154628, 0.130845, 0.146079, 0.146043, 0.131507]"
CC(C)[C@](C)(O)C#N,"[89.1200831979983, None, None, None, None, None, None, None, None, None, 95.9593037890307, None, None, None, 101.209671592008, None, None, 105.337425794038]","[-0.450208, -0.113032, -0.473809, 0.285308, -0.447714, -0.449903, -0.329226, 0.056046, 0.145372, 0.15981, 0.170804, 0.150321, 0.151769, 0.151448, 0.172241, 0.152636, 0.168352, 0.172379, 0.327407]"
Cc1nc(=O)n(C)[nH]1,"[108.480618375021, None, None, None, None, 69.9609784100378, None, None, 94.0585790280142, None, None, 93.5471591930213, None, None, 73.1474691120184]","[-0.484785, 0.284285, -0.272756, 0.298068, -0.351731, -0.118249, -0.323474, -0.269525, 0.165677, 0.161127, 0.178242, 0.139806, 0.183815, 0.150214, 0.259286]"
C=Cc1cnccn1,"[None, 112.403177134034, None, None, None, None, None, None, 109.737518902022, None, None, 106.346460266059, 107.216187740039, 106.198995651039]","[-0.29187, -0.167234, 0.24731, -0.107687, -0.189922, -0.055004, -0.066104, -0.234607, 0.152693, 0.137866, 0.134529, 0.146916, 0.147931, 0.145183]"
CCC(=O)Cc1ccco1,"[84.234925633026, 85.1291259579799, None, 69.5449399430181, 104.335293921, None, None, None, None, None, 100.353749316029, None, None, 89.0654899150291, None, 80.3406047790134, None, 118.510722231023, 118.36639516103, 118.041345499031]","[-0.411105, -0.329836, 0.26971, -0.290138, -0.393214, 0.204418, -0.194045, -0.182617, -0.024205, -0.247203, 0.149226, 0.140055, 0.1479, 0.169397, 0.171368, 0.18721, 0.173535, 0.152496, 0.14772, 0.159329]"
O=CCCCCO,"[None, 87.5858236930195, 83.8389674539913, 91.1651350290428, 88.7228700010024, 97.455285244999, 90.8808734520114, 87.2783442830111, None, 97.1578459790366, None, 98.0752641370389, None, 93.5785346430134, None, 104.883109277937]","[-0.319385, 0.149852, -0.308746, -0.333148, -0.243131, -0.138855, -0.475904, 0.112387, 0.172481, 0.170957, 0.144809, 0.184057, 0.135298, 0.144573, 0.132778, 0.130625, 0.34135]"
C[C@H](O)C(=O)NO,"[None, None, None, None, 81.9765207419851, 74.8555486099863, 101.097347481007, None, None, None, 104.421262653997, 85.6160729419989, 76.6345366250248]","[-0.444009, 0.014574, -0.486615, 0.295108, -0.43268, -0.139432, -0.394152, 0.173448, 0.161702, 0.140245, 0.149579, 0.330145, 0.279724, 0.352363]"
CC1=NNC[C@@H]1C,"[105.232004282019, None, None, None, None, None, None, 83.8301823280135, None, None, 85.7014141660331, 88.2334129810254, None, None, 100.148553873012, None, None]","[-0.454339, 0.057104, -0.122902, -0.244737, -0.188792, -0.105617, -0.473916, 0.143479, 0.158739, 0.148239, 0.219099, 0.135116, 0.13183, 0.135303, 0.142378, 0.172506, 0.14651]"
O=C(O)[C@@H]1CCOC1=O,"[None, 112.442082692007, None, None, None, None, None, None, None, 112.855611123033, None, 98.5891940080254, None, 96.210307389039, None]","[-0.31477, 0.327905, -0.387317, -0.182291, -0.326079, -0.064585, -0.223194, 0.294717, -0.269241, 0.341128, 0.180755, 0.185122, 0.156696, 0.142075, 0.139077]"
CC[C@H](CO)C(=O)O,"[90.0651117520022, None, None, 93.8383233689995, None, None, 110.238898593005, 99.3384397540243, None, None, 97.0059888010276, None, None, 92.4590585870219, None, 104.221714792037, None]","[-0.437744, -0.256521, -0.255537, -0.086671, -0.511885, 0.366586, -0.31368, -0.390208, 0.175037, 0.140396, 0.129823, 0.157607, 0.127802, 0.176032, 0.131532, 0.157187, 0.33353, 0.356714]"
CCC(=O)C(=O)CC,"[83.0075180290217, None, None, 75.4008539310006, None, None, None, 100.39579241903, None, None, 87.2080632750102, None, None, None, None, None, None]","[-0.406499, -0.28138, 0.190743, -0.277113, 0.190742, -0.277114, -0.281379, -0.406497, 0.14803, 0.144452, 0.14805, 0.166853, 0.166864, 0.166836, 0.166879, 0.148034, 0.148046, 0.144452]"
CC(C)[C@H](N)C#N,"[89.5863223850696, None, None, None, None, None, None, None, None, 96.9626906800656, None, None, None, None, 101.149430728089, None]","[-0.485644, -0.068915, -0.446526, 0.02259, -0.52715, -0.274471, 0.040311, 0.151158, 0.169703, 0.14753, 0.143543, 0.146855, 0.166426, 0.149986, 0.178833, 0.24088, 0.24489]"
COC(=O)C[C@@H]1CO1,"[93.768669870104, 101.696618576099, None, 91.1143068000998, None, None, None, None, 98.3978037631163, None, None, 91.1701551011014, None, None, 103.2076602481, None]","[-0.25195, -0.270112, 0.358957, -0.33223, -0.358942, 0.06494, -0.064145, -0.327838, 0.146006, 0.152031, 0.152259, 0.17506, 0.18006, 0.147784, 0.11695, 0.111168]"
COc1ccc(NO)cc1,"[62.4754235490321, 101.339565955001, None, None, None, 85.1454411920101, 50.9637709439897, None, None, None, 96.1343788000524, None, None, 113.066454147, 111.623810956039, 78.7134739420195, 67.9473020290211, None, None]","[-0.294783, -0.287139, 0.264947, -0.229741, -0.206776, 0.203905, -0.237116, -0.414112, -0.221812, -0.206327, 0.146147, 0.146601, 0.151322, 0.155384, 0.152337, 0.234872, 0.342264, 0.149317, 0.15071]"
CC(C)(C)C[C@H](O)C#N,"[83.727898361022, None, None, 85.5884625459973, None, None, None, None, 100.014894456029, None, None, None, None, None, None, None, None, 98.7994095230298, None, None, 104.92075981802]","[-0.426026, 0.029646, -0.500421, -0.433482, -0.365359, 0.109365, -0.453923, -0.262713, 0.04297, 0.166867, 0.145052, 0.143943, 0.157841, 0.161364, 0.164279, 0.147928, 0.15375, 0.151265, 0.182443, 0.181029, 0.174893, 0.329289]"
C1=NCNN1,"[None, None, None, None, None, 110.311689637017, 79.6195969379968, None, 72.8908179309887, 69.1885148310084]","[0.021991, -0.237785, -0.061415, -0.296335, -0.295564, 0.14551, 0.122465, 0.134382, 0.226853, 0.239898]"
C[C@H](N)C=O,"[None, None, None, None, 100.935450159005, None, None, None, 100.674406415004, None, 88.3890352129891]","[-0.42802, -0.014966, -0.524036, 0.09492, -0.268869, 0.163587, 0.141158, 0.145183, 0.13687, 0.231928, 0.234128, 0.088115]"
N[C@H](O)C(=O)O,"[None, None, None, None, 113.724083579087, 102.396918620114, None, None, 111.271150898109, None]","[-0.579963, 0.055366, -0.46196, 0.332277, -0.33324, -0.374202, 0.255218, 0.255896, 0.145434, 0.34361, 0.361562]"
O=C1CNCC(=O)N1,"[None, None, None, None, None, None, None, None, 78.8810188449888, None, 94.5197981429911, None, None, 110.151674842011]","[-0.312418, 0.308814, -0.231679, -0.368199, -0.231672, 0.308785, -0.312389, -0.298938, 0.160693, 0.167437, 0.224121, 0.167423, 0.160721, 0.2573]"
CCCCOO,"[89.2035418950372, 88.4430009869956, 87.1333897040204, 69.942153140014, 44.2224417569954, 100.302293578016, None, None, 96.9401003560156, None, 96.9463754460355, None, 94.8843808720337, None, 82.6918810020338]","[-0.422864, -0.258763, -0.265909, -0.05813, -0.195983, -0.337362, 0.139004, 0.137564, 0.142635, 0.131978, 0.129637, 0.145182, 0.138613, 0.130458, 0.112183, 0.331758]"
CC1(O)CC(C#N)C1,"[88.4574336939948, 97.8487333880044, None, None, None, None, None, None, 100.348101735008, None, None, None, None, None, 90.5275858850116, None, None]","[-0.438896, 0.173121, -0.462109, -0.277022, -0.05428, -0.24199, 0.033953, -0.299154, 0.138417, 0.162429, 0.139226, 0.316346, 0.157089, 0.16597, 0.1769, 0.159704, 0.150295]"
COC(=O)N(CO)CO,"[93.5126461980371, 101.151940764011, None, None, None, 94.3811186540559, None, None, 98.6895954480216, None, None, 94.498462837045, None, 106.96141908604, None, None, None]","[-0.244601, -0.29372, 0.453097, -0.415897, -0.223292, -0.026321, -0.496363, 0.01374, -0.465819, 0.145529, 0.152463, 0.152692, 0.142359, 0.163851, 0.34419, 0.124367, 0.146841, 0.326885]"
CC/C=C(/C)CC,"[73.8019609990424, 98.4781249149848, None, 97.3617864039854, 95.7942689220193, 75.9718871209857, 100.302921087015, None, None, 82.1221028300099, None, 106.449999251011, 86.9727474000336, None, None, 84.6754369510196, None, 99.9013153270299, None, None]","[-0.390926, -0.312341, -0.141528, 0.084741, -0.440766, -0.356524, -0.385915, 0.136262, 0.13771, 0.133807, 0.13702, 0.139871, 0.131622, 0.138124, 0.1518, 0.132735, 0.138002, 0.152783, 0.138407, 0.135495, 0.13962]"
Cc1cccnc1NC=O,"[104.97723562802, None, None, None, None, None, None, 90.4629524580678, None, None, 90.5401360650869, None, None, 110.665604713069, 113.359500850045, 106.748693535042, 103.203895194074, 95.2884966680835]","[-0.557562, 0.015605, -0.101906, -0.179389, -0.077643, -0.306862, 0.381391, -0.326822, 0.176025, -0.34065, 0.177246, 0.148437, 0.177221, 0.141406, 0.144912, 0.143871, 0.246861, 0.137858]"
COC(C(N)=O)C(N)=O,"[87.2224959820094, 79.6930154910433, None, None, None, None, None, None, 96.8503665690639, None, None, None, None, None, None, None]","[-0.255928, -0.338863, -0.039999, 0.324234, -0.496646, -0.360205, 0.361173, -0.473155, -0.42192, 0.123449, 0.138801, 0.175142, 0.169219, 0.294226, 0.253864, 0.260549, 0.286058]"
Cn1cnc2cnccc21,"[90.6411650139746, None, None, None, None, None, None, None, None, None, None, 94.1307425630103, None, None, 114.507842319999, 106.465059467009, 106.557930798988, 112.886359063991]","[-0.349827, -0.108556, 0.020841, -0.269049, 0.084213, -0.10764, -0.224809, -0.060125, -0.22292, 0.141411, 0.150762, 0.17005, 0.17006, 0.16644, 0.149154, 0.14009, 0.149906]"
O=C1OCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 94.6283572000381, None, 96.0389974320435, None, 96.610658131027, None, None, 108.542114257044]","[-0.329078, 0.30689, -0.227629, -0.110493, -0.322534, -0.251859, -0.009414, -0.46861, 0.151919, 0.149175, 0.161168, 0.155131, 0.158312, 0.16047, 0.139694, 0.336859]"
CN(C=O)COC=O,"[None, 95.8099566470868, None, 96.9739858420728, 89.0786676041028, 99.2763163631098, None, 94.4288093381495, None, None, 92.7257499121333, None, None, 98.0388686151308]","[-0.321595, -0.157861, 0.187318, -0.351536, -0.05645, -0.252305, 0.236628, -0.314012, 0.139419, 0.152501, 0.168719, 0.089663, 0.191491, 0.168871, 0.119148]"
O=C[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 87.3743531600184, None, 97.01916649003, None, None, None, None, None, 98.8075671400448, None, None, None, None]","[-0.276448, 0.074933, -0.139228, -0.311866, -0.138625, -0.262105, -0.309664, -0.030157, -0.350703, -0.248107, 0.108649, 0.159987, 0.171113, 0.161567, 0.153596, 0.154016, 0.150298, 0.151346, 0.155893, 0.175845, 0.147604, 0.15594, 0.146114]"
C1=CNCCN1,"[None, None, None, None, None, None, 105.202511359022, None, 74.992973080996, None, None, None, None, None]","[-0.092268, -0.092393, -0.366906, -0.164245, -0.163961, -0.367013, 0.132969, 0.132943, 0.2184, 0.141879, 0.130176, 0.141835, 0.130153, 0.218431]"
C=CNC(C)=O,"[None, 112.452122836017, 86.1412979749926, 89.3917945950256, None, 111.303781365956, None, 109.708653488024, None, 96.8880171090045, None, None]","[-0.388178, 0.055053, -0.358614, 0.391413, -0.475059, -0.372221, 0.12975, 0.138228, 0.176486, 0.239506, 0.166606, 0.130714, 0.166316]"
COc1c(O)c(=O)c1=O,"[66.742484749031, 108.343193904011, None, 118.878442505022, None, None, None, None, None, None, None, None, None]","[-0.256838, -0.272675, 0.220562, 0.070944, -0.373094, 0.151608, -0.244129, 0.131889, -0.266983, 0.168199, 0.157814, 0.168385, 0.344318]"
C[C@@H]1CC2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.6565868170058, None, None, None, 97.1798087940168, None, 99.6176812590327, None, None, None, None, None, None, None, None]","[-0.428476, -0.082434, -0.35152, -0.007512, -0.308587, -0.27091, -0.146247, -0.265423, -0.316284, 0.126805, 0.142632, 0.149502, 0.140436, 0.15395, 0.152694, 0.13085, 0.142956, 0.145875, 0.148804, 0.150478, 0.153577, 0.146595, 0.145864, 0.146375]"
CCNC1CCCCC1,"[81.35465932295, 82.7000386189776, 82.6423077909806, None, None, None, None, None, None, 100.402695018013, None, None, 89.399952212005, None, 93.96131513301, 89.5405142280069, None, None, None, None, 97.655460615993, None, None, None, None, None]","[-0.441337, -0.135015, -0.358787, -0.021991, -0.293514, -0.289471, -0.276822, -0.283708, -0.324894, 0.136114, 0.146955, 0.130259, 0.131119, 0.109223, 0.197481, 0.128045, 0.142382, 0.159537, 0.140533, 0.144447, 0.142487, 0.141371, 0.140078, 0.142639, 0.13233, 0.16054]"
COC(=O)C=C1CCCC1,"[92.8581543109773, 99.9207681060165, None, 108.38209946202, None, None, None, None, None, None, 97.4960733300387, None, None, 112.934677257011, 82.5249636080272, None, 96.9080973970251, None, None, None, None, None]","[-0.252664, -0.273651, 0.392923, -0.370206, -0.260685, 0.0997, -0.312426, -0.267874, -0.263344, -0.309249, 0.141947, 0.148278, 0.148508, 0.150114, 0.161987, 0.152752, 0.142534, 0.14124, 0.141433, 0.142467, 0.172704, 0.173512]"
CC(=O)OCCC#N,"[97.2162043159606, None, 101.960172355968, 94.5769014619896, 82.1622634060155, None, None, 97.2921329050186, None, None, 99.8925302010165, None, 93.9393523179941, None]","[-0.447709, 0.386669, -0.344085, -0.262958, -0.122514, -0.283589, -0.187378, 0.033949, 0.161989, 0.159959, 0.170857, 0.163418, 0.177387, 0.177923, 0.216084]"
CC(=O)NC(C)NC(C)=O,"[None, None, None, 94.5436434850023, 81.7349297769887, None, None, None, None, None, None, None, None, 90.8137299890026, 104.845458738032, None, None, None, None, None, None]","[-0.473978, 0.400486, -0.415264, -0.356546, 0.006459, -0.415819, -0.343683, 0.37103, -0.466913, -0.399428, 0.138999, 0.162699, 0.163691, 0.259127, 0.174316, 0.17503, 0.143345, 0.148425, 0.263038, 0.161247, 0.141132, 0.162607]"
CCC[C@](C)(CC)C(=O)O,"[88.9180252999734, 87.5801761119981, None, None, None, 89.3277886770089, None, None, 110.755338499985, 100.182439359034, None, None, 96.7355324220328, None, 98.0953444250239, None, 99.5474002510318, None, None, 97.4314399030236, None, 99.8391919360084, None, None, 111.520271971015]","[-0.4315, -0.247896, -0.337816, 0.033595, -0.46548, -0.272633, -0.438759, 0.261101, -0.300921, -0.414559, 0.140202, 0.144146, 0.136578, 0.13757, 0.14871, 0.171108, 0.160531, 0.157151, 0.16441, 0.161847, 0.150642, 0.161538, 0.147132, 0.15373, 0.144501, 0.335072]"
CC[C@H](O)[C@H](O)CO,"[90.2822298660604, None, None, None, None, None, 97.0699947190087, 100.058192576991, None, None, 98.4530245550482, None, None, 103.833914230017, None, 105.828765341046, 92.1547167220412, None, 103.028820183017]","[-0.431631, -0.291909, 0.064882, -0.482021, 0.02864, -0.509517, -0.130918, -0.498682, 0.138521, 0.162622, 0.132583, 0.140047, 0.142184, 0.134672, 0.330806, 0.127103, 0.337153, 0.131913, 0.149734, 0.323818]"
C#CCCCO,"[None, 123.444825498014, 78.3664614650039, 86.861678306993, 94.9251689570021, 131.517101274001, 87.6416719940212, None, 98.2754395080329, None, 92.7131997320223, None, 101.992802824029]","[-0.153252, -0.085893, -0.360811, -0.230185, -0.095185, -0.470277, 0.20445, 0.164765, 0.174279, 0.144304, 0.150516, 0.134568, 0.110272, 0.312449]"
CC[C@H](N)CCC(=O)O,"[90.4278119540138, None, None, None, 86.5171758660424, 95.3449724780123, None, 111.406692842017, 99.6553317990446, None, None, 97.5443915230238, None, None, 100.39955747302, None, 96.21783749702, None, 92.5450273200188, None, 112.198609200051]","[-0.446843, -0.248413, -0.057011, -0.637671, -0.321602, -0.331938, 0.334189, -0.325378, -0.405203, 0.132198, 0.146627, 0.154349, 0.145367, 0.138888, 0.165018, 0.261902, 0.263215, 0.154235, 0.176945, 0.163017, 0.157179, 0.38093]"
CN(O)C(=O)c1ccco1,"[69.4690113540315, None, 75.4359944349476, None, 107.570730325, None, None, None, None, None, 90.8438504211405, None, None, None, None, 118.808161497021, 118.00432246791]","[-0.309449, 0.009836, -0.401803, 0.298489, -0.453206, 0.195347, -0.206333, -0.164273, -0.025125, -0.271212, 0.164075, 0.154273, 0.158599, 0.358333, 0.173955, 0.15425, 0.164242]"
C#CCCOCOC,"[None, 125.230088603001, 76.4305962000047, 86.458190020013, 90.0494240269704, None, 84.3855277930025, 132.280152218001, 89.3685767620129, None, 95.527577597015, None, 95.8275268990067, None, 96.0459000310261, None, None]","[-0.157926, -0.109294, -0.280037, -0.120402, -0.311346, 0.062842, -0.31428, -0.251218, 0.206165, 0.162935, 0.162248, 0.131172, 0.158537, 0.126116, 0.122299, 0.144132, 0.125757, 0.142302]"
O=C1CCC2=C(CCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 90.6122996000118, None, 82.7979300230158, None, 84.9640910910042, None, 95.6286065460096, None, 84.4231783330144, None]","[-0.275453, 0.299906, -0.344021, -0.281689, -0.02459, 0.161442, -0.269039, -0.273642, -0.281859, -0.232091, 0.175724, 0.166532, 0.15261, 0.16178, 0.150399, 0.147495, 0.141932, 0.139921, 0.141983, 0.14266]"
O=CCCC1CC1,"[None, 84.4432586210351, None, 96.9815159500181, None, None, None, 89.0328594470045, 88.9952089070282, None, 96.3489868780099, None, 104.467698320022, None, None, None, None]","[-0.276106, 0.110162, -0.268996, -0.328343, -0.106098, -0.282074, -0.262585, 0.101712, 0.155025, 0.161746, 0.157292, 0.158002, 0.134202, 0.139377, 0.13571, 0.133258, 0.137715]"
CCC(CC)CC#N,"[None, 87.7201106190015, None, None, 82.0210738810153, None, None, None, None, None, None, None, 96.585557771019, None, None, None, None, None, 91.7380507460231, None]","[-0.451606, -0.258819, -0.151539, -0.258765, -0.451677, -0.325599, -0.209688, 0.038233, 0.146107, 0.148264, 0.151463, 0.166712, 0.139957, 0.154374, 0.166659, 0.139966, 0.151463, 0.146149, 0.14827, 0.205051, 0.205025]"
C1=C[C@@H]2CC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, 106.52341780404, 107.480369029014, None, 97.4283023580315, None, 96.2134449340311, None, None, 83.524585445036, None, 92.8606643470423]","[-0.17414, -0.197331, 0.043021, -0.300462, -0.315894, -0.003532, -0.277869, -0.371491, 0.132715, 0.139676, 0.136293, 0.142598, 0.136461, 0.150325, 0.135409, 0.134051, 0.138402, 0.145335, 0.206434]"
O=C(O)C=C1CC1,"[None, None, 104.51287896798, None, None, None, None, 112.191706600997, None, 95.8689424930092, None, None, None]","[-0.333361, 0.373741, -0.414805, -0.25356, 0.026223, -0.214907, -0.257414, 0.332546, 0.159634, 0.14804, 0.14803, 0.142917, 0.142916]"
C=C=C(C)C(=O)OCC,"[None, None, None, 82.0624894749821, None, 100.142278782992, None, 89.8956843220376, None, None, None, None, None, 95.8356845160218, None, 101.436829850041, None, None]","[-0.377265, 0.11069, -0.071168, -0.410247, 0.384778, -0.347002, -0.258207, -0.102036, -0.403231, 0.154225, 0.15422, 0.144075, 0.157743, 0.157691, 0.14029, 0.140304, 0.143389, 0.138364, 0.143385]"
CCCCN(C)C(C)C,"[89.6867238250301, 87.1471949020212, 78.4825506299961, 77.3517794119975, 77.209334868929, 75.8903109510133, 81.1042832320114, None, 99.8988052910363, None, None, 97.5726294280238, None, 97.0285791250419, None, 90.1441778860165, None, 90.1962611330277, None, None, 90.9611946040226, None, None, None, None, None, None]","[-0.422473, -0.223336, -0.324722, -0.265936, -0.168042, -0.378462, -0.074952, -0.417737, -0.444189, 0.132992, 0.140334, 0.133146, 0.126525, 0.141206, 0.156348, 0.142198, 0.15505, 0.159224, 0.152142, 0.139501, 0.141484, 0.130176, 0.131439, 0.142519, 0.151491, 0.151107, 0.146922, 0.146044]"
CN(C)CON(C)C,"[None, None, 80.9819189769994, 50.2873162420211, None, 66.6332981829857, None, 92.6648815390373, None, None, None, None, None, 92.8355639870344, None, 94.7218560410517, None, None, None, None, None]","[-0.341942, -0.208968, -0.341942, -0.045817, -0.29306, -0.120701, -0.303249, -0.303204, 0.139706, 0.132133, 0.152581, 0.152537, 0.139697, 0.132156, 0.143633, 0.14379, 0.138255, 0.134415, 0.138656, 0.13868, 0.134451, 0.138194]"
O=C(O)C[C@@H]1COC(=O)C1,"[None, 113.086534434985, None, None, None, None, None, None, None, None, 113.478100050995, 93.9882980199776, None, None, 96.3828723639957, None, 94.4394769909799, None]","[-0.324251, 0.345908, -0.400668, -0.397243, -0.101727, -0.092832, -0.231026, 0.290071, -0.284259, -0.334661, 0.339427, 0.20014, 0.181765, 0.166452, 0.14087, 0.156606, 0.166976, 0.178452]"
CC#C[C@]1(CC)CO1,"[126.850944349975, None, None, None, 89.0127791589838, None, None, None, 90.066366769999, None, None, 96.6257183470247, None, 100.603497898005, None, None, 102.504222659021, None]","[-0.510256, 0.012843, 0.036786, 0.064175, -0.283932, -0.430069, -0.036005, -0.316094, 0.166137, 0.170874, 0.165752, 0.146842, 0.146678, 0.153397, 0.136647, 0.143475, 0.12024, 0.11251]"
C=CC#CC(=O)O,"[None, 139.048464291998, None, 121.695330406008, None, None, 111.321979127017, None, None, 112.805410403017]","[-0.254045, -0.159382, -0.036895, 0.074877, 0.2571, -0.293105, -0.387929, 0.153708, 0.14552, 0.157217, 0.342935]"
C/C(=N/O)c1cccnc1,"[None, None, 61.0170926330043, 108.456145524011, None, None, None, None, None, None, 88.0426502450076, None, None, 78.4781580670072, 109.534205986, 112.204884289999, 106.219075939024, 104.039737181997]","[-0.462611, 0.063758, -0.075506, -0.37345, 0.054853, -0.136525, -0.166661, -0.050069, -0.214267, -0.045031, 0.162835, 0.157103, 0.144954, 0.335218, 0.15493, 0.142429, 0.144555, 0.163485]"
Cc1cc(=O)nc(CN)[nH]1,"[105.209413958004, None, None, None, None, None, 93.8803664720004, 84.7306577429872, None, None, 90.7472140350278, None, None, 114.844814653004, 85.0287245180194, None, 98.9644443899698, None, None]","[-0.486304, 0.265049, -0.294172, 0.236099, -0.339597, -0.245229, 0.235672, -0.205884, -0.601877, -0.319602, 0.156842, 0.162676, 0.164064, 0.149611, 0.172666, 0.165061, 0.251984, 0.252613, 0.280329]"
CCOC(=O)[C@H](N)CN,"[90.3638060360328, None, 102.383740931005, None, None, None, None, 89.0730200230457, 101.537231290037, None, None, 96.2398003120716, None, None, 101.611277352064, None, 90.8237701330486, None, 100.037484780043, None]","[-0.405009, -0.099895, -0.26959, 0.322218, -0.341663, -0.089215, -0.53838, -0.159076, -0.523575, 0.1403, 0.143592, 0.144691, 0.14291, 0.142448, 0.151045, 0.250095, 0.233253, 0.144329, 0.150684, 0.243543, 0.217294]"
Cn1cncn1,"[98.8038020860187, None, None, None, None, None, 94.7024032620295, None, None, 116.822095512006, 116.505203467021]","[-0.299041, 0.061122, 0.007044, -0.313645, 0.020886, -0.259016, 0.141291, 0.165807, 0.165801, 0.162081, 0.147669]"
CCC(=O)[C@@H]1O[C@@H]1C,"[82.9843001960089, 84.3842727749343, None, None, None, None, None, None, 100.298528524026, None, None, 87.7219931460324, None, None, None, 98.641904764035, None, None]","[-0.399094, -0.303982, 0.179962, -0.292259, 0.009953, -0.324847, 0.055151, -0.417286, 0.144641, 0.141619, 0.151252, 0.168819, 0.164586, 0.154404, 0.124578, 0.153159, 0.133196, 0.156149]"
CCCC[C@H](C)C(=O)CC,"[88.3225192590501, 87.7608987040056, 87.908990828024, None, None, None, None, 82.9654749260208, 84.4363560220168, 100.142278783028, None, None, 95.936085956018, None, 97.5098785280396, None, 97.3906518180195, None, None, 99.9772439160166, None, None, 89.3510065100216, None, 100.285350835023, None, None]","[-0.427421, -0.239245, -0.292004, -0.283337, -0.163718, -0.424173, 0.192788, -0.30081, -0.278106, -0.413202, 0.141431, 0.13818, 0.133078, 0.128248, 0.136527, 0.131892, 0.154369, 0.143688, 0.168828, 0.152753, 0.148964, 0.16485, 0.140862, 0.157251, 0.151971, 0.146833, 0.138954, 0.15055]"
O=c1cc2c(co1)CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.586908454013, 109.989150011029, 85.9549278020351, None, 96.5071191460387, None, 86.3057053330413, None]","[-0.312564, 0.311311, -0.301384, 0.119179, -0.001977, -0.0046, -0.193054, -0.288732, -0.269347, -0.29475, 0.157296, 0.152568, 0.155133, 0.152099, 0.149154, 0.14739, 0.163776, 0.158501]"
NC[C@H](O)C(N)=O,"[91.6332567430023, None, None, None, 106.277434276019, None, 99.7827161260084, None, 93.540256594003, None, None, 104.67665881703, 118.098448818029, None]","[-0.600778, -0.209992, 0.080808, -0.516044, 0.290786, -0.481781, -0.384248, 0.244465, 0.246396, 0.160876, 0.151387, 0.132505, 0.346966, 0.254741, 0.283914]"
CCCNC=O,"[90.3405882029844, 82.3072179850063, None, 100.715194500044, None, 99.863664787018, None, None, None, None, 93.1330032530325, None, None, 93.8213806260423]","[-0.447817, -0.213788, -0.209118, -0.340518, 0.207933, -0.377055, 0.132715, 0.148225, 0.13522, 0.164864, 0.131949, 0.170054, 0.159838, 0.248809, 0.088689]"
Nn1cnc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.9891914510122, None, 115.536329571006, 112.957895089988, 111.456266052999, 111.463796161015, 112.127700683016]","[-0.469118, -0.040228, 0.05618, -0.269037, 0.125325, -0.236447, -0.138847, -0.152382, -0.208349, 0.08212, 0.256394, 0.256417, 0.163992, 0.149994, 0.140667, 0.141783, 0.141535]"
Cc1nc(N)cc(C=O)n1,"[101.98778275197, None, None, 110.843189760013, None, None, 92.7696755419867, None, None, None, 92.7834807400232, None, None, 103.779948456011, None, 115.707639528002, 92.8506242029964]","[-0.453152, 0.248469, -0.296976, 0.3865, -0.521903, -0.274936, 0.116715, 0.081782, -0.269324, -0.290707, 0.152592, 0.151563, 0.150753, 0.257354, 0.262855, 0.179782, 0.118629]"
CC(=O)OC[C@@H]1CO1,"[95.3857605630163, None, 100.323001374964, 90.3575309460129, None, None, None, None, 97.2444422209963, None, None, 98.1166797310057, None, None, 103.692097196019, None]","[-0.446157, 0.368719, -0.33143, -0.271268, -0.147973, 0.056482, -0.067258, -0.323606, 0.159962, 0.159287, 0.159527, 0.157059, 0.153418, 0.138771, 0.116377, 0.118091]"
CCOC(=O)NC1CC1,"[89.8668189080034, 92.8512517119948, 100.139141237965, None, 97.9259169949522, None, None, None, None, 101.424279670037, None, None, 95.9574212619998, None, 100.410225126029, 100.786730526006, None, None, None, None]","[-0.404961, -0.089993, -0.314142, 0.481198, -0.388332, -0.409038, -0.014943, -0.285332, -0.223514, 0.141222, 0.137291, 0.141913, 0.139487, 0.139802, 0.246758, 0.135531, 0.139558, 0.142016, 0.146624, 0.138855]"
C1C[C@@H]2C[C@@H]3O[C@@H]3[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.403958324006, None, 94.6710278120017, None, None, 95.0908313330119, None, None, None, None, 95.2470810740097, None]","[-0.276702, -0.289219, -0.093559, -0.311478, 0.042116, -0.342959, -0.009004, -0.077683, -0.289656, 0.162709, 0.12815, 0.134219, 0.134883, 0.134036, 0.146212, 0.135615, 0.124405, 0.13612, 0.131633, 0.14257, 0.137592]"
C1=CC2C=CC1O2,"[None, None, None, None, None, None, None, None, None, None, 107.252583262018, None, None, None]","[-0.167207, -0.16762, 0.023698, -0.16734, -0.167385, 0.0235, -0.287881, 0.146199, 0.146193, 0.162715, 0.146198, 0.146196, 0.162733]"
CN1CC=C(N)CC1,"[81.022079553112, None, None, None, 103.982006354107, None, None, None, 91.4895571821154, None, None, 76.7983164741107, None, 111.306291402021, 89.0334869561099, None, 87.4584393660201, None, 90.7691768501151, None]","[-0.361443, -0.18294, -0.210736, -0.24669, 0.227581, -0.552113, -0.276034, -0.250365, 0.132111, 0.140211, 0.13991, 0.130739, 0.131192, 0.132051, 0.232885, 0.238139, 0.14741, 0.143455, 0.139809, 0.144829]"
C1=C[C@@H]2CCC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 107.612773428, 107.918370311014, None, 97.7878650150154, None, 96.6928618099978, None, 97.0492869219897, None, None, 82.848130742996, None, 99.6339964929915, None]","[-0.171289, -0.203363, 0.012088, -0.330317, -0.280906, -0.343955, -0.039572, -0.302591, -0.3923, 0.132785, 0.137833, 0.133977, 0.145842, 0.149302, 0.161293, 0.139368, 0.148253, 0.149392, 0.133359, 0.151433, 0.151954, 0.159152, 0.158262]"
C#CC[C@](C)(O)C1CC1,"[None, 126.648886452022, None, None, None, None, None, None, None, None, 90.4811502190219, None, None, None, None, 107.192342398027, 105.331778213017, None, None, None, None]","[-0.15266, -0.085436, -0.341657, 0.118365, -0.414092, -0.462803, -0.154735, -0.219259, -0.298918, 0.205169, 0.174124, 0.171432, 0.137064, 0.155699, 0.15064, 0.325845, 0.140809, 0.146608, 0.136206, 0.129554, 0.138045]"
CC/C(C)=C/CCC(C)=O,"[75.7466113899838, 95.2841041049876, 97.4897982400189, None, 98.9060860530101, 67.7101036270136, 84.1037762520004, 85.5821874560488, None, 99.7375354780154, None, None, 85.2508627040292, None, 86.7537467590158, None, None, 106.205270741023, 82.8606809230357, None, 90.1310001970141, None, 95.0500432480435, None, None]","[-0.430743, -0.283463, 0.08898, -0.515048, -0.118507, -0.382734, -0.327145, 0.27336, -0.45319, -0.29851, 0.140433, 0.146342, 0.143587, 0.141277, 0.127891, 0.174396, 0.154546, 0.145333, 0.135618, 0.168961, 0.169463, 0.16883, 0.164048, 0.150432, 0.158504, 0.157338]"
ON1CC=CC1,"[58.3959875399874, None, None, None, None, None, 67.9447919929918, 78.9701251230135, None, 113.559676221003, None, None, None]","[-0.446032, -0.104808, -0.139856, -0.169192, -0.169116, -0.140134, 0.336228, 0.141838, 0.135419, 0.139112, 0.139097, 0.135424, 0.142018]"
CC[C@@H]1CCCC[C@@H]1N,"[88.1355215769871, None, None, None, None, None, None, None, None, 99.1319892930105, None, None, 96.1212011110143, None, None, 98.4436119200363, None, 97.9849028410173, None, 96.9796334230228, None, 98.205158500032, None, None, 98.5145204370356, None]","[-0.429381, -0.340076, -0.174618, -0.275231, -0.270366, -0.242302, -0.379882, 0.059149, -0.592245, 0.146536, 0.146925, 0.13657, 0.141868, 0.159529, 0.144829, 0.137533, 0.157401, 0.137519, 0.13822, 0.146679, 0.136726, 0.145258, 0.1501, 0.156504, 0.233276, 0.22948]"
O=CNCNC=O,"[None, 101.637005220999, None, None, None, None, 95.3054394110051, None, 90.144805395015, None, None, None]","[-0.381347, 0.209098, -0.3122, -0.146676, -0.312311, 0.209177, -0.381418, 0.10139, 0.266997, 0.189449, 0.189427, 0.266974, 0.101441]"
C#C[C@](O)(C=C)CCCC,"[None, None, None, None, None, None, 90.9580570589949, 87.5977463639894, 89.2330348180341, 131.335123663997, 107.852481866037, 107.883857316029, 110.037468203978, None, 99.2637661830345, None, 96.9219025950259, None, 97.0593270660357, None, 100.124708531001, None, None]","[-0.173369, -0.15336, 0.216212, -0.473445, -0.144212, -0.298603, -0.292901, -0.298508, -0.234179, -0.42736, 0.211122, 0.326723, 0.157711, 0.144114, 0.134597, 0.163676, 0.157109, 0.163219, 0.149353, 0.13152, 0.127753, 0.137039, 0.140004, 0.135784]"
C[C@@H]1C[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.391279327018, None, None, 96.823383682025, None, 97.4025744890251, None, 91.0659886070077, None, 89.2681753220167, None]","[-0.440864, -0.081366, -0.365411, 0.006664, -0.31563, -0.283786, -0.225694, -0.159249, -0.263503, 0.144908, 0.134828, 0.144306, 0.136485, 0.157444, 0.146567, 0.122276, 0.144502, 0.147177, 0.134277, 0.143044, 0.149313, 0.136268, 0.139953, 0.147494]"
CCC1[C@@H](C)CCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8975585610005, None, None, None, 99.7450655859964, None, None, 97.6391453819985, None, 97.1647485780192, None, 97.6178100760167, None, None, 99.7262403160083, 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]"
C#C[C@@H]1CC(C)=NO1,"[None, None, None, None, 106.990912008965, None, None, None, None, None, 84.7225001260078, None, 87.7219931459968, None, None]","[-0.084276, -0.120327, -0.026165, -0.327625, 0.109831, -0.459656, -0.041829, -0.203043, 0.21213, 0.134596, 0.173946, 0.164094, 0.164728, 0.152545, 0.151053]"
C[C@@H]1CC[C@H](CN)O1,"[None, None, None, None, None, 89.1677738820205, None, None, 101.440594904032, None, None, None, 97.3071931210162, None, 97.1823188300105, None, None, 91.0321031210219, None, 99.4859043690087, None]","[-0.482104, 0.091185, -0.289057, -0.336949, 0.093944, -0.171592, -0.573615, -0.353874, 0.151831, 0.158552, 0.137508, 0.112775, 0.146322, 0.144546, 0.14028, 0.17979, 0.113085, 0.133639, 0.130162, 0.248509, 0.22506]"
CC(C)CN(C)C,"[87.5977463639894, None, 78.5151810980207, 79.827929925988, 78.7178665049727, None, None, None, None, 94.2493417639962, None, None, None, 92.2111925320056, None, 91.4268062819885, None, None, None, None, None]","[-0.399162, -0.136525, -0.43572, -0.244704, -0.187341, -0.357801, -0.347102, 0.138096, 0.134886, 0.149119, 0.135452, 0.1449, 0.140638, 0.140244, 0.146821, 0.142641, 0.135264, 0.142293, 0.151584, 0.128061, 0.139058, 0.139298]"
O=C1C[C@H](C(=O)O)CN1,"[None, None, None, None, None, 112.034201842002, None, None, None, 96.0157795989951, None, None, 112.725089251005, 92.6699016109889, None, 108.661340966993]","[-0.341813, 0.272387, -0.292407, -0.176195, 0.318671, -0.31477, -0.40485, -0.139523, -0.321291, 0.171361, 0.165036, 0.167175, 0.339408, 0.146461, 0.165569, 0.244781]"
C[C@H](N)CNC[C@H](C)N,"[None, None, None, 84.0222000819924, None, None, None, None, 100.657463672011, None, None, None, 99.1087714599978, None, 90.5520587359855, None, 92.7809707039939, None, None, None, None, None, None, None, None]","[-0.446174, -0.012669, -0.53017, -0.18938, -0.411705, -0.138629, 0.03394, -0.473666, -0.584259, 0.160445, 0.131731, 0.137139, 0.124091, 0.231935, 0.217947, 0.134618, 0.116974, 0.224044, 0.121062, 0.1304, 0.120798, 0.14221, 0.138188, 0.154295, 0.228366, 0.238468]"
C[C@@H]1CN(N=O)CCC1=O,"[None, None, None, 46.3007515649916, None, None, None, None, None, None, 100.86579666002, None, None, None, 89.7005290230309, None, 89.4055997930265, None, 90.0902121120101, None]","[-0.430526, -0.158524, -0.32095, 0.02621, 0.081671, -0.346522, -0.239952, -0.309064, 0.246939, -0.273779, 0.150724, 0.163066, 0.150954, 0.174331, 0.189371, 0.204425, 0.175459, 0.179019, 0.177926, 0.159222]"
CCc1ccc(CN)cc1,"[78.4681179229969, 100.971218171933, None, None, None, 94.164000539962, 75.5627512530199, None, None, None, 100.159849035019, None, None, 86.7010360030419, None, 110.421503712007, 110.046253330027, 78.9400046910182, None, 99.2279981700178, None, None, None]","[-0.394893, -0.361318, 0.116212, -0.174906, -0.182877, 0.077071, -0.251802, -0.515903, -0.182836, -0.174776, 0.139961, 0.138159, 0.139962, 0.144014, 0.144147, 0.14777, 0.147514, 0.149771, 0.149687, 0.22494, 0.22494, 0.14749, 0.147672]"
CCOC(=O)[C@H](C)CC,"[90.0701318240252, None, 100.681309013987, None, None, None, None, 90.324900478024, 101.463812737044, None, None, 96.0515476120475, None, None, 100.411480144026, None, None, 98.126719875016, None, 100.212559791029, None, None]","[-0.404243, -0.09879, -0.267717, 0.342962, -0.341332, -0.142399, -0.445733, -0.243706, -0.439698, 0.142251, 0.138436, 0.143356, 0.1407, 0.140232, 0.150499, 0.159092, 0.154193, 0.148025, 0.134224, 0.154591, 0.14136, 0.134604, 0.159091]"
CCCCCCCCOO,"[89.2280147459754, 87.4797746719663, 87.7615262129683, 87.824904621951, 87.6510846289975, 88.6224685610062, 87.0474209709878, 70.0136891660117, 42.819959142005, 100.090823045015, None, None, 97.0298341430388, None, 97.2689150720059, None, 97.2475797660241, None, 97.328528426998, None, 97.1151753670017, None, 96.8585241860076, None, 94.9239139390053, None, 82.6460728450068]","[-0.425961, -0.23446, -0.277088, -0.275588, -0.278199, -0.309992, -0.257925, -0.063133, -0.195791, -0.337487, 0.140943, 0.13535, 0.135685, 0.129074, 0.128631, 0.135705, 0.135092, 0.13944, 0.138535, 0.141722, 0.143032, 0.143134, 0.140884, 0.142711, 0.148945, 0.131562, 0.113401, 0.331777]"
C=C(CCCN)C(=O)O,"[None, 103.391520384993, 76.3258021969839, None, 86.3621811430414, 103.298021544015, None, None, 110.355615266995, None, 85.4937086870225, None, 97.3937893630116, None, 89.3604191449978, None, 99.0152726190198, None, 112.698733873001]","[-0.261558, -0.001315, -0.329209, -0.267797, -0.148706, -0.553058, 0.355192, -0.333565, -0.418912, 0.15484, 0.137257, 0.167881, 0.151213, 0.158705, 0.148034, 0.124491, 0.123492, 0.226299, 0.228978, 0.33774]"
O=C(O)C1CC=CC1,"[None, 111.538469732005, 90.7233686930167, None, None, None, None, None, 112.681163621009, 86.1940087310022, None, None, None, None, None, None]","[-0.321169, 0.320454, -0.411191, -0.162208, -0.254669, -0.149782, -0.139527, -0.257673, 0.333963, 0.157876, 0.150839, 0.144273, 0.141965, 0.141914, 0.140292, 0.164643]"
C[C@@H]1C[C@H](C#N)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 101.869811060018, None, None, None, 99.4313110860395, None, None]","[-0.423045, 0.053391, -0.34093, -0.106183, -0.219581, 0.053734, 0.29977, -0.249597, -0.220814, 0.147904, 0.163372, 0.152046, 0.139148, 0.171531, 0.186905, 0.192348]"
C=CC(=O)OCCNC,"[None, 103.923648017005, None, None, 95.6405292170151, 81.0710252549884, 84.2236304710189, 83.5779237100083, 110.816834382008, None, 111.988393685011, 98.5189129999889, None, 89.7450821619897, None, 93.9399798269926, 91.6972626610191, None, None]","[-0.249214, -0.194226, 0.398929, -0.348685, -0.290833, -0.116379, -0.208847, -0.361308, -0.326279, 0.144896, 0.162437, 0.152984, 0.146294, 0.164984, 0.136816, 0.165531, 0.216539, 0.126515, 0.139522, 0.140326]"
CC(C)(N)CNCCO,"[83.0671313840138, None, 87.8104719150231, 74.6654133830026, 84.6377864110077, 84.3579173970008, 81.1105583219956, 97.3617864039854, None, None, None, None, None, None, 99.5392426340167, None, 90.6750505000317, None, 92.3178690620217, 90.4729926020068, None, 92.6328785800111, None, 104.758234987002]","[-0.426562, 0.126602, -0.463969, -0.578311, -0.159681, -0.466286, -0.198707, -0.047243, -0.478181, 0.142865, 0.146884, 0.137006, 0.14674, 0.162327, 0.145784, 0.237099, 0.232143, 0.152628, 0.132233, 0.234851, 0.121586, 0.147661, 0.108516, 0.12196, 0.322056]"
CCOC(CCO)OCC,"[None, None, 85.2075645829602, 86.1023924169839, None, 93.3858893800004, None, None, None, None, None, None, None, None, 90.4579323860091, 99.2449409130107, None, 92.8932948149956, None, 101.068482066901, None, None, None, None, None]","[-0.407596, -0.093645, -0.310378, 0.11, -0.273263, -0.091892, -0.472953, -0.302597, -0.080829, -0.408336, 0.139223, 0.143331, 0.132791, 0.11775, 0.131748, 0.136592, 0.153674, 0.158417, 0.119318, 0.133406, 0.311274, 0.139309, 0.103314, 0.130385, 0.138526, 0.142431]"
COC(=O)C(C)(OC)OC,"[None, 98.4021963260339, None, 85.0249594640646, None, 75.8507778839705, None, None, None, 98.2798320710574, None, None, 101.368431369035, None, None, None, None, None, None, None, None]","[-0.258039, -0.254118, 0.298032, -0.324191, 0.364415, -0.49229, -0.301712, -0.264339, -0.310506, -0.3119, 0.152445, 0.146138, 0.151151, 0.174013, 0.168775, 0.163032, 0.136911, 0.142799, 0.152144, 0.145211, 0.15455, 0.167479]"
CCCCOCC(=O)OC,"[88.9939538890313, 88.6168209799848, 88.0068822320266, 87.3561553990287, 80.9725063420231, 88.5264596840702, None, 99.6584693440367, None, 99.3629126050338, None, None, 96.8277762450139, None, 97.9127393060568, None, 95.4692192600553, None, 85.4146425530438, None, 98.3582706960734, None, None]","[-0.427075, -0.258066, -0.257226, -0.102107, -0.289559, -0.173978, 0.361598, -0.327403, -0.277439, -0.251685, 0.140609, 0.139276, 0.136503, 0.126513, 0.134087, 0.137801, 0.146182, 0.14869, 0.11524, 0.162422, 0.165445, 0.153971, 0.151137, 0.145064]"
C=CC(=O)N[C@H](C)C(C)=O,"[None, 100.963688064023, None, None, None, None, None, 87.7979217350191, None, 109.835410306025, None, 109.096204704, 110.033703150023, None, 103.097846173021, None, None, 94.9044611600544, None, None]","[-0.271334, -0.20747, 0.420519, -0.416019, -0.374256, -0.062983, -0.443371, 0.309184, -0.502234, -0.318852, 0.161054, 0.14163, 0.131993, 0.259147, 0.172734, 0.149996, 0.146663, 0.18825, 0.168833, 0.178265, 0.168252]"
C#Cc1cccc(O)c1,"[None, 138.279138257979, None, None, None, None, 112.920244550012, None, None, 129.736230732003, 113.410956588022, 111.42363558501, 112.237514758024, 89.9151371010241, 113.176895731006]","[-0.168749, -0.123099, 0.09318, -0.210284, -0.123044, -0.201726, 0.258597, -0.425551, -0.245558, 0.20835, 0.156048, 0.147546, 0.156549, 0.323767, 0.153972]"
CC1=CC(=O)CC[C@@H]1C,"[99.7852261619307, None, None, None, None, None, None, None, None, 85.7804803000119, None, None, 111.620045902049, 90.2458343440452, None, 97.5017209110245, None, None, 99.7645183650186, None, None]","[-0.440399, 0.074526, -0.236588, 0.262995, -0.308159, -0.358189, -0.307495, -0.089912, -0.445377, 0.14635, 0.147233, 0.161886, 0.144253, 0.162555, 0.171254, 0.16377, 0.158897, 0.143137, 0.150868, 0.142732, 0.155661]"
C/C=C/C(=O)OCCO,"[104.659088565003, None, 107.432678344956, None, 100.549532124034, 96.5491622490039, 87.2538714320372, 97.5299588160245, 85.4278202420105, None, None, 108.104112975044, 112.528051425039, 97.5550591760325, None, None, None, 105.474222756014]","[-0.423679, -0.030083, -0.270173, 0.464155, -0.43196, -0.267373, -0.170152, -0.076895, -0.478806, 0.141258, 0.156237, 0.156461, 0.168023, 0.151432, 0.170394, 0.14001, 0.127099, 0.126522, 0.347531]"
CC(C)[C@@H]1COC(=O)C1,"[88.6927495689714, None, None, None, None, None, None, None, None, None, None, None, 95.8369395340186, None, None, None, None, 95.6148013480088, None, 94.4219067390243, None]","[-0.426579, -0.16401, -0.434732, -0.136908, -0.107101, -0.233225, 0.320723, -0.288325, -0.366368, 0.149122, 0.146311, 0.152485, 0.136495, 0.150786, 0.149369, 0.150644, 0.157831, 0.142506, 0.153044, 0.174783, 0.173148]"
CCCC(CCC)=NCC,"[89.2888831190001, 77.6906342719623, 84.4401210760073, None, None, None, None, 72.789788981994, 76.4387538169841, 100.297901015027, None, None, 96.7894981960035, None, 86.425559552024, None, None, None, None, None, None, None, None, 82.4151495330191, None, 100.646168510004, None, None]","[-0.413922, -0.260587, -0.281233, 0.066956, -0.414474, -0.217016, -0.425176, -0.175353, -0.177396, -0.392281, 0.136676, 0.141928, 0.144894, 0.137437, 0.134318, 0.158397, 0.141216, 0.156767, 0.175608, 0.138663, 0.141425, 0.144874, 0.13981, 0.137606, 0.145398, 0.121069, 0.123968, 0.138262, 0.132165]"
NCC#CC[C@H](N)C(=O)O,"[75.4949802810127, 116.569836894001, None, 124.924491719988, None, None, None, None, None, 100.316098776017, None, 79.6108118120011, None, 89.1018854370085, None, None, 103.730375244993, None, None]","[-0.507832, -0.205332, -0.015544, -0.017222, -0.444369, -0.058267, -0.611003, 0.337532, -0.31639, -0.383426, 0.229547, 0.23099, 0.164962, 0.160027, 0.185519, 0.194743, 0.178518, 0.253771, 0.259681, 0.364094]"
CCC(C)=C(C#N)C#N,"[None, None, 104.72309448302, None, None, None, None, None, None, None, None, None, None, 84.9113803350303, None, None]","[-0.402485, -0.329626, 0.104017, -0.430643, 0.158803, -0.246265, 0.050042, -0.251547, 0.043887, 0.141552, 0.155427, 0.166731, 0.179771, 0.151963, 0.159409, 0.178599, 0.170366]"
O=C(O)C[C@@H]1CCCCO1,"[None, 111.820848782006, 96.5692425370246, None, None, None, None, None, None, None, 112.316580892002, 96.4293080300212, None, None, 99.103123879012, None, 98.4442394289991, None, 99.6321139659962, None, 94.8448478049909, None]","[-0.327591, 0.338817, -0.406588, -0.347583, 0.023704, -0.297892, -0.287841, -0.250519, -0.147165, -0.306037, 0.333644, 0.18463, 0.179235, 0.147871, 0.146154, 0.17317, 0.143618, 0.151949, 0.139373, 0.138021, 0.134371, 0.136659]"
CCN(CCO)N=O,"[81.5736599640392, 68.6827425769834, 69.6936595759993, 76.9746465029865, 96.5836752439881, 43.2460377529994, None, 100.977493262024, None, None, 87.5607233330116, None, 86.679073188026, None, 88.9550483310226, None, 103.210797793021]","[-0.403056, -0.205016, -0.004199, -0.209087, -0.115941, -0.473608, 0.069487, -0.378628, 0.146987, 0.15845, 0.141526, 0.145551, 0.171774, 0.158226, 0.166538, 0.174448, 0.132058, 0.324489]"
CC1(C)CCN=CO1,"[86.4017142099772, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9807596239999, None, 85.3487541079961, None, 104.966567975011]","[-0.401568, 0.132293, -0.450601, -0.330992, -0.193745, -0.235923, 0.072868, -0.271034, 0.15472, 0.150065, 0.139697, 0.166668, 0.155247, 0.152298, 0.152467, 0.160403, 0.161233, 0.146476, 0.139432]"
Cn1nnc(C(=O)O)n1,"[108.806295546019, None, None, None, 108.437947763022, None, 109.689828218, None, None, 95.641784235012, None, None, 111.951370654068]","[-0.304838, 0.163184, -0.090065, -0.145677, 0.124145, 0.287282, -0.252314, -0.374623, -0.279938, 0.18035, 0.172236, 0.172243, 0.348013]"
C[C@H](N)C[C@H](C)O,"[None, None, None, None, None, None, 100.337434082035, None, None, None, 100.548277106037, None, 99.2336457510392, None, None, 101.31823064902, None, None, 106.188955507028]","[-0.481436, 0.03814, -0.615801, -0.357316, 0.073776, -0.424278, -0.493108, 0.145588, 0.169396, 0.151111, 0.129524, 0.246084, 0.237669, 0.155642, 0.15119, 0.116703, 0.125748, 0.149051, 0.133147, 0.349171]"
CC(C)C1OCOCO1,"[90.1102924000308, None, 87.3674505610002, None, None, None, None, None, None, None, None, None, 96.7493376200336, None, None, None, 94.6314947450302, None, None, None, None]","[-0.438655, -0.107122, -0.455324, 0.168461, -0.299677, 0.04237, -0.298121, 0.022358, -0.299037, 0.133184, 0.146118, 0.158362, 0.13262, 0.157143, 0.139841, 0.15238, 0.126221, 0.138738, 0.119321, 0.138769, 0.12205]"
CCC1=CC=CC=CC=C1,"[73.3062288890099, 86.9558046569694, None, None, None, None, None, None, None, None, 100.469210971987, None, None, 82.8650734859889, None, 96.5981079509874, 101.425534687998, 98.6124118410025, 101.945739649005, 102.115167079005, 96.8265212270171, 96.1582241419922]","[-0.415023, -0.287489, 0.069649, -0.120928, -0.159744, -0.137335, -0.127942, -0.164965, -0.082741, -0.237194, 0.147148, 0.145227, 0.138772, 0.129637, 0.142745, 0.131985, 0.135372, 0.135987, 0.137053, 0.138834, 0.138204, 0.142749]"
Nc1cccc2c1OCC2,"[107.684309453998, None, None, None, None, None, None, None, None, None, None, 90.2345391820024, None, 111.925015276028, 111.376572410022, 112.307795766025, 92.9071000129965, None, 85.6210930140219, None]","[-0.552044, 0.173793, -0.211303, -0.146071, -0.247574, 0.043955, 0.195516, -0.33942, -0.052178, -0.309135, 0.252463, 0.238037, 0.137946, 0.13429, 0.137044, 0.119646, 0.128792, 0.152114, 0.14413]"
CCCCn1ccnc1C,"[89.3648117080224, 88.2133326930047, 82.7477293030355, None, None, None, None, None, 109.027178714032, None, 99.6779221229519, None, None, 97.0869374620373, None, 97.5958472610365, None, 91.6552195580539, None, 118.452991403062, 115.267128210079, 89.3045708440675, None, None]","[-0.423518, -0.246995, -0.221337, -0.364294, -0.037869, -0.131105, -0.122924, -0.298521, 0.230104, -0.51255, 0.144413, 0.139669, 0.140146, 0.135111, 0.133162, 0.144978, 0.154457, 0.183247, 0.179122, 0.152869, 0.137099, 0.172596, 0.149767, 0.162374]"
NC(=O)N(CCO)N=O,"[None, None, 77.5036365900421, None, None, 97.6542055980319, 49.2155308700162, None, 120.224449310048, None, 93.5289614320315, None, 93.5622194090189, None, 109.965932178016]","[-0.500347, 0.436848, -0.410152, 0.013066, -0.344444, -0.01824, -0.473366, 0.079114, -0.31977, 0.271327, 0.288258, 0.174206, 0.206107, 0.141721, 0.121978, 0.333696]"
C/C=C/C[C@H](C)C(=O)O,"[101.674655761011, None, 100.69009414, None, None, None, None, 111.259855735995, 86.7493541959912, None, None, 106.512122641997, 106.552910727001, 85.2433325960126, None, None, 101.288110216989, None, None, None]","[-0.424072, -0.086146, -0.159808, -0.336919, -0.142655, -0.457779, 0.343241, -0.319206, -0.414958, 0.146978, 0.143157, 0.132542, 0.130044, 0.13528, 0.170899, 0.168648, 0.157787, 0.150866, 0.164222, 0.163826, 0.334053]"
C=CCc1cccn1C,"[None, 85.456685656009, None, None, None, None, None, 79.1922633089877, None, 109.438197109029, None, 105.786722238009, 75.3920688050228, None, 117.301512388008, 117.472194836041, 117.612129343044, 92.6768042100072, None, None]","[-0.316365, -0.075996, -0.440963, 0.130527, -0.204913, -0.240965, -0.114453, -0.051671, -0.361197, 0.136191, 0.128745, 0.148685, 0.165811, 0.183144, 0.132792, 0.133128, 0.162232, 0.149285, 0.18109, 0.154896]"
C[C@@H]1CCNC1(C)C,"[None, None, None, None, None, 79.9942198110318, None, None, 99.3855029290125, None, None, None, 95.7710510890423, None, 88.3896627220232, None, 91.3094620990351, None, None, None, None, None, None]","[-0.469568, -0.120236, -0.316221, -0.169378, -0.375018, 0.125236, -0.490835, -0.416338, 0.151285, 0.148582, 0.148028, 0.142298, 0.14438, 0.14501, 0.123975, 0.137979, 0.207382, 0.147361, 0.155584, 0.156476, 0.150443, 0.140304, 0.13327]"
N=c1ccccn1O,"[None, None, None, None, None, None, 51.7676099729933, None, 105.232004282019, 133.47743939001, 110.385735699026, 115.597825453029, 114.684172349017, 79.6321471180186]","[-0.605692, 0.25741, -0.231738, -0.088009, -0.227659, -0.033272, 0.1172, -0.405513, 0.211382, 0.151468, 0.149513, 0.150679, 0.178778, 0.375455]"
CCCC(CC)(CC)CO,"[None, 84.9791513070019, 83.5189378640146, 82.999987921005, None, None, None, 81.7594026280339, 94.2769521599979, 100.125963549033, None, None, 96.1682642860382, None, 95.0054901090133, None, None, None, None, None, None, None, None, None, None, None, 93.5992424400324, None, 101.442477431027]","[-0.423545, -0.248869, -0.470221, 0.150772, -0.314511, -0.457424, -0.324411, -0.45051, -0.17582, -0.465919, 0.142325, 0.136272, 0.136401, 0.146381, 0.143674, 0.177222, 0.175243, 0.172478, 0.156351, 0.146117, 0.149658, 0.141733, 0.156369, 0.174597, 0.14209, 0.143553, 0.147284, 0.142962, 0.136437, 0.313308]"
CCCC(C)(C)C=O,"[None, 87.3028171340563, 73.0589903430991, 74.9597151041157, None, 81.1067932680764, None, 100.250210331112, None, None, 97.0599545751054, None, 96.377224783117, None, None, None, None, None, None, None, 87.8361997841008]","[-0.429712, -0.251987, -0.342803, 0.031639, -0.432533, -0.473841, 0.063393, -0.260046, 0.146158, 0.138756, 0.136799, 0.145713, 0.150976, 0.159482, 0.160151, 0.156826, 0.151327, 0.162219, 0.167771, 0.153189, 0.158423, 0.108101]"
CN1CCC[C@](C)(O)C1,"[83.3181349839865, None, None, None, None, None, None, None, None, 92.4709812579918, None, None, 91.8547674200138, None, 98.0275734530166, None, 99.049785614004, None, 101.615669915018, None, None, 106.966439157991, 92.7150822590175, None]","[-0.362428, -0.218692, -0.215016, -0.325435, -0.266466, 0.221637, -0.417085, -0.477291, -0.32913, 0.144529, 0.142434, 0.135474, 0.143773, 0.143245, 0.162525, 0.145431, 0.14498, 0.147511, 0.136883, 0.145017, 0.154024, 0.320344, 0.16018, 0.163558]"
Cc1coc(C)c1CO,"[110.971201595975, None, None, None, 111.866029429999, None, None, None, None, 90.61920219903, None, None, 117.831757493025, 86.4820353620241, None, None, None, None, 104.929544944033]","[-0.485774, 0.082048, -0.052348, -0.246898, 0.296573, -0.47518, -0.229853, -0.051466, -0.463287, 0.152713, 0.171475, 0.13704, 0.147283, 0.157753, 0.143447, 0.159449, 0.137862, 0.107044, 0.312119]"
CCCc1ccc(C=O)o1,"[90.0293437390568, 72.5569831430111, 110.833777125037, None, None, None, 106.264256587016, None, None, None, 99.9232781420458, None, None, 97.5243112350745, None, 82.3260432550657, None, 118.412830827056, 119.022142066051, 90.2640321050706]","[-0.436899, -0.220065, -0.375488, 0.214606, -0.168448, -0.179328, 0.188689, 0.045867, -0.291171, -0.254055, 0.149946, 0.144637, 0.14444, 0.137092, 0.140077, 0.174569, 0.161402, 0.155186, 0.167165, 0.101775]"
CC(=O)OCCN=C=O,"[96.6338759639684, None, 101.663988107967, 96.0710003909627, 83.0420310240059, 94.5693713540443, None, None, 97.3699440210005, None, None, 97.5374889240055, None, 93.3821243260099, None]","[-0.437826, 0.372302, -0.336552, -0.281262, -0.129692, -0.176954, -0.16479, 0.216222, -0.22989, 0.159344, 0.161181, 0.17344, 0.158345, 0.165437, 0.15587, 0.194827]"
C[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, 101.39478674704, None, None, None, 90.9448793700281, None, 93.2315221660334, 90.9781373470155, None, 98.4128639790426, None]","[-0.425259, 0.03246, -0.217606, -0.344066, -0.192281, -0.11891, -0.299611, 0.148696, 0.143883, 0.132088, 0.106516, 0.146877, 0.148703, 0.207121, 0.138382, 0.141379, 0.120132, 0.131497]"
CCCCC#CCCO,"[88.5427749179577, 89.1903642059635, 78.271080096995, 127.047982175977, None, 125.982471893992, 77.3881749339769, 98.0451437050079, 100.257740439022, None, None, 96.0195446530213, None, 98.7391686590035, None, 88.3356969480168, None, None, None, 94.3873937440044, None, None]","[-0.426314, -0.260007, -0.247492, -0.348031, -0.032215, -0.034093, -0.32617, -0.067568, -0.466033, 0.136407, 0.144942, 0.13753, 0.13613, 0.127423, 0.140661, 0.147909, 0.176275, 0.164411, 0.153477, 0.167344, 0.130353, 0.125936, 0.319125]"
COC(=O)C1CC(C)C1,"[None, 100.468583463025, None, 94.4237892660195, None, None, 90.6938757700198, None, None, 98.0890693349327, None, None, 91.404843467044, None, None, 96.7763205070011, 99.460176500038, None, None, None, None]","[-0.251315, -0.267613, 0.340793, -0.354695, -0.100655, -0.300691, -0.069893, -0.447484, -0.300621, 0.150205, 0.142886, 0.150219, 0.148265, 0.137168, 0.165605, 0.132466, 0.142396, 0.142377, 0.137688, 0.137158, 0.165741]"
O=C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 88.4097430100082, 113.269139554023, 112.762739791017, None, 98.2779495440265, None, 98.3984312720077, None, 103.705274885021, None]","[-0.268058, 0.097621, 0.08236, -0.200773, -0.171938, -0.083416, -0.285584, -0.314851, -0.317735, 0.094882, 0.159204, 0.143845, 0.14352, 0.14799, 0.149695, 0.15413, 0.157927, 0.152871, 0.158309]"
CCOC(=O)[C@@H]1C[C@@H]1CO,"[90.198143660023, 94.2211038589962, 101.136253039015, None, None, None, None, None, 95.2527286549955, None, 101.527191146027, None, None, 96.1011208230293, None, None, 108.686441327001, None, None, 93.5258238870038, None, 103.439211069015]","[-0.403488, -0.09418, -0.260666, 0.33912, -0.39656, -0.133818, -0.27211, -0.112854, -0.099929, -0.476758, 0.145656, 0.139786, 0.14421, 0.138837, 0.142824, 0.144034, 0.145668, 0.161157, 0.137209, 0.127408, 0.153553, 0.330902]"
C/N=C(\NC)N(C)C(C)=O,"[77.0838330689606, None, 85.774205209992, None, 91.9683465489767, None, 88.1562293739705, 85.9335924960177, None, 86.3816339219922, None, None, 94.0077507989998, 91.6608671390039, None, None, 94.868693147002, None, None, 97.239422149009, None, None]","[-0.379963, -0.339706, 0.320288, -0.371478, -0.342204, -0.144933, -0.351838, 0.379824, -0.530151, -0.424949, 0.144662, 0.148121, 0.14941, 0.264722, 0.16543, 0.147009, 0.153288, 0.148569, 0.173647, 0.174254, 0.175507, 0.171701, 0.16879]"
CC[C@H](C)[C@@H]1C=CCCC1,"[88.694632096038, None, None, None, None, None, None, None, None, None, 99.5273199630111, None, None, 96.5792826810349, None, None, 99.1853275580185, None, None, None, 107.243170627006, 107.600850757031, 83.3325676910214, None, 97.2532273470098, None, 96.9350802840283, None]","[-0.444956, -0.27893, -0.168054, -0.442275, -0.055693, -0.224788, -0.137971, -0.256144, -0.281538, -0.370664, 0.145233, 0.141225, 0.14715, 0.142264, 0.153338, 0.148449, 0.156775, 0.144773, 0.138665, 0.167609, 0.153236, 0.13352, 0.142517, 0.139428, 0.143271, 0.146309, 0.154839, 0.162413]"
CN(C)C(=O)CCN1CC1,"[90.479895201025, None, 92.3655597460439, None, 85.2207422719983, 82.7012936369744, 79.8969559159921, None, None, None, 91.0653610980093, None, None, None, None, None, 94.0541864650253, None, 94.1282325270166, None, 104.766392603982, None, None, None]","[-0.34791, -0.166098, -0.34378, 0.361342, -0.409701, -0.377695, -0.243214, -0.231867, -0.190292, -0.187312, 0.158076, 0.148414, 0.164816, 0.143437, 0.18719, 0.142455, 0.180465, 0.162323, 0.164741, 0.156192, 0.137321, 0.126161, 0.126529, 0.138409]"
C[C@]12OCC[C@@H]1CC(=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.9970831459911, None, 99.3164769390084, None, None, 96.4977065109912, None]","[-0.442894, 0.334113, -0.297848, -0.082144, -0.344566, -0.168285, -0.353093, 0.293798, -0.261073, -0.230318, 0.141785, 0.172866, 0.13906, 0.139948, 0.136926, 0.15595, 0.161957, 0.162722, 0.165991, 0.175105]"
O=c1ccc(=O)c1=O,"[None, None, None, None, None, None, None, None, 111.254835664044, None]","[-0.21446, 0.181045, -0.136936, -0.136746, 0.181056, -0.214513, 0.142175, -0.171895, 0.185146, 0.185126]"
C=CC(=O)OCO,"[None, 104.442597959979, None, None, 96.1299862369921, 98.0476537410016, 110.846327305005, None, 112.06557729203, 92.4973366360322, None, 102.380603386013]","[-0.24744, -0.189425, 0.38928, -0.350047, -0.272345, 0.047229, -0.447587, 0.145524, 0.162962, 0.15301, 0.148027, 0.138842, 0.32197]"
CC(=O)N(C)N(C)C(C)=O,"[89.0579598070481, None, 77.3398567410276, 76.8905602970205, 78.4154071670229, None, None, None, None, 96.6288558920167, None, None, 93.263525125024, None, None, None, None, None, None, None, None]","[-0.446357, 0.314409, -0.367306, -0.137034, -0.338253, -0.136942, -0.33824, 0.314201, -0.446388, -0.36726, 0.153249, 0.168844, 0.153568, 0.188672, 0.149355, 0.160868, 0.149338, 0.188642, 0.160895, 0.153595, 0.168855, 0.153289]"
CC1=C[C@H](C)OC(C)=C1,"[102.445864322026, None, None, None, None, None, 104.34156901102, None, None, 87.8569075810128, None, None, 111.456893562033, None, 101.744309260014, None, None, 84.7538755760356, None, None, 114.323354674037]","[-0.480971, 0.118694, -0.209195, 0.050544, -0.431273, -0.291674, 0.225839, -0.448932, -0.270957, 0.155204, 0.151348, 0.136588, 0.140369, 0.128348, 0.137751, 0.144145, 0.155328, 0.138659, 0.14877, 0.155537, 0.145879]"
OC/C=C/C(O)O,"[81.6502160619885, 98.6243345120081, None, 99.4438612659721, 86.5027431589718, None, 106.306927199016, 79.2989398390038, None, 105.208786449006, 106.077886413988, 79.1778306019885, None, None]","[-0.463921, -0.060263, -0.136332, -0.26959, 0.193649, -0.457969, -0.457765, 0.31338, 0.137882, 0.134377, 0.163224, 0.160822, 0.10911, 0.315867, 0.31753]"
Nc1ccc(=O)ccc1O,"[106.733633319008, None, None, None, None, None, None, None, None, None, 75.3544182650109, None, 104.446990523003, 109.68167060102, 109.034708822013, None, 66.721776952012]","[-0.666914, 0.163439, -0.097816, -0.265163, 0.282428, -0.349562, -0.216744, -0.137875, 0.212574, -0.421144, 0.257028, 0.256955, 0.147859, 0.150952, 0.157927, 0.167051, 0.359005]"
CNc1nc(C)ncc1N,"[73.8954598400204, 104.730624591001, None, None, 101.423652161003, None, None, None, 106.980244355992, None, 91.8986930499742, None, None, 88.1719170990023, 91.6069013650332, None, None, 105.47171272002, 83.3394702900396, None]","[-0.304511, -0.409239, 0.34555, -0.334106, 0.234118, -0.453524, -0.274211, -0.08353, 0.134118, -0.616234, 0.158583, 0.136298, 0.150257, 0.252668, 0.148857, 0.143503, 0.144096, 0.130337, 0.240577, 0.256392]"
CC1=CC(=O)CC(C)(C)O1,"[103.382735259015, None, None, None, None, None, None, None, None, None, 89.671036100034, None, None, 114.960903818032, 93.5320989770236, None, None, None, None, None, None, None]","[-0.454525, 0.285313, -0.298648, 0.238369, -0.311348, -0.333776, 0.095185, -0.441541, -0.399245, -0.269199, 0.160777, 0.14818, 0.156765, 0.150302, 0.17044, 0.168395, 0.168047, 0.156527, 0.155219, 0.155505, 0.147426, 0.151831]"
CC1(C)C(C=O)C1(C)C,"[None, None, None, 93.0244441959855, None, None, None, None, None, None, None, None, None, None, None, 99.924533160007, 86.0609768230171, None, None, None, None, None, None]","[-0.434053, 0.025509, -0.425881, -0.122374, 0.079094, -0.285733, 0.024687, -0.425565, -0.433596, 0.155439, 0.164723, 0.122856, 0.132488, 0.156644, 0.152133, 0.150386, 0.079259, 0.132399, 0.156541, 0.152201, 0.155563, 0.164553, 0.122728]"
O=NN1CCC(=O)NC1=O,"[None, 45.7366209739535, None, None, None, None, None, None, None, None, None, None, 92.9202777019632, None, 120.432154788987]","[-0.271614, 0.140547, -0.044417, -0.251198, -0.323793, 0.305881, -0.297864, -0.336651, 0.356461, -0.286114, 0.182044, 0.195182, 0.183637, 0.177079, 0.27082]"
C=C[C@]1(C)NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 109.45576736102, None, 108.067717453029, 101.993430332991, None, None, 109.920124021025, 122.514857160008]","[-0.286171, -0.141505, 0.098007, -0.408601, -0.41177, 0.361269, -0.334523, -0.307953, 0.275163, -0.304254, 0.138822, 0.141578, 0.169286, 0.168619, 0.157356, 0.157503, 0.264715, 0.262459]"
C=C(C)C(C(N)=O)=C(C)C,"[None, 88.2302754360333, 105.691340870036, None, 100.933567632028, None, None, None, None, 110.552653093033, None, 88.5829354940346, None, None, 112.300265658044, None, 85.7440847780324, None, None, None, None, None]","[-0.256867, -0.19726, -0.38781, 0.014754, 0.31652, -0.493737, -0.375947, 0.10625, -0.450699, -0.480897, 0.147054, 0.127333, 0.133427, 0.156093, 0.16627, 0.25276, 0.269777, 0.167603, 0.133001, 0.169523, 0.165432, 0.160753, 0.156666]"
C/C=C(\C)CCCCCC,"[100.507489020998, None, 97.1653760870176, 96.0961007510064, None, 87.1986506399983, 87.711325492988, 86.8924262479867, 89.2280147460111, 84.9214204790049, None, None, 106.15381500301, 86.5385111720242, None, None, 85.449155548028, None, 96.8484840419973, None, 97.2136942800026, None, 96.7085495349939, None, 97.0825448990127, None, 99.635251511024, None, None]","[-0.440721, -0.095664, 0.068319, -0.496409, -0.340377, -0.284407, -0.285995, -0.274636, -0.234056, -0.426051, 0.121454, 0.145989, 0.144626, 0.124774, 0.136389, 0.167576, 0.153304, 0.157394, 0.143009, 0.150445, 0.147114, 0.139015, 0.14105, 0.134773, 0.135082, 0.128539, 0.128722, 0.135003, 0.140437, 0.1353]"
N[C@H](C(=O)O)c1ccco1,"[None, None, None, 112.244417356971, None, None, None, None, None, None, 100.378222166967, None, None, None, 118.165592281002, 117.974829544985, 118.218303037012]","[-0.613323, -0.121896, 0.324319, -0.295218, -0.38012, 0.252513, -0.216896, -0.175157, -0.03292, -0.266108, 0.266293, 0.250334, 0.179697, 0.364999, 0.153541, 0.148608, 0.161335]"
CC1=NC=CC(=O)C1=O,"[101.940092068019, None, None, None, None, None, None, None, None, 82.6278750840171, None, None, 107.473466430031, 112.629080374034]","[-0.429296, 0.095421, -0.183989, -0.016557, -0.217864, 0.218904, -0.231896, 0.153735, -0.208445, 0.16568, 0.165693, 0.163404, 0.160692, 0.164517]"
CCC(=O)C(C)=C(C)C,"[83.9512915649574, 77.7038119609647, None, 89.5819298220093, None, None, None, None, 100.343709172019, None, None, 89.0303494110108, None, 86.1563581909903, None, None, 83.4781497790105, None, None, None, None, None]","[-0.415841, -0.32277, 0.237702, -0.325134, -0.022758, -0.489761, 0.14131, -0.455959, -0.472569, 0.136661, 0.146648, 0.150103, 0.162337, 0.155704, 0.127376, 0.158718, 0.172327, 0.171006, 0.159967, 0.133576, 0.164847, 0.15916, 0.127352]"
CN(C)Cc1ccoc1,"[81.0760453270114, None, 70.2006868480033, 101.102995062028, None, None, None, None, None, 91.676554864, None, None, None, None, None, 85.3368314369906, None, 119.039712318007, 117.554398515012, 117.961651856018]","[-0.354125, -0.184175, -0.35253, -0.26279, 0.044323, -0.270814, 0.031527, -0.229276, -0.036418, 0.141132, 0.168293, 0.129271, 0.130056, 0.139951, 0.142171, 0.151945, 0.147954, 0.152075, 0.156808, 0.15462]"
C=CCOCC1CC1,"[None, 95.558325537973, 70.9536976480283, None, 94.4175141759997, None, None, None, 109.650922660027, None, 107.041112729017, 79.4005962970325, None, 93.8791114540392, None, 105.983132555013, None, None, None, None]","[-0.310465, -0.086715, -0.093976, -0.290585, -0.119718, -0.100853, -0.283997, -0.251591, 0.126272, 0.131072, 0.138294, 0.121749, 0.115146, 0.122662, 0.113743, 0.130663, 0.134818, 0.134597, 0.133388, 0.135496]"
CC[C@H](CO)NCC(=O)O,"[89.0297219020124, None, None, 96.1833245019288, None, 77.8600617019626, 85.6261130859736, None, 109.399919059947, 98.6312371110263, None, None, 97.5042309470181, None, None, 93.8232631529662, None, 102.913358526987, 94.4583022610037, 77.2796158770013, None, None]","[-0.413871, -0.252436, -0.107996, -0.099371, -0.476222, -0.467657, -0.235613, 0.320874, -0.319361, -0.381842, 0.136907, 0.148186, 0.136933, 0.130969, 0.160554, 0.158532, 0.140108, 0.138331, 0.322973, 0.259999, 0.169962, 0.172065, 0.357976]"
C=C(C)C1OCCCO1,"[None, 102.706908066045, None, None, None, None, None, None, None, 110.609128903033, None, 89.4645856390202, None, None, 83.5616084760138, None, None, 100.114668387026, None, None, None]","[-0.293611, 0.0795, -0.471239, 0.169127, -0.295262, -0.146243, -0.226437, -0.146371, -0.294513, 0.11976, 0.120286, 0.129889, 0.163827, 0.164094, 0.102247, 0.13951, 0.13587, 0.140073, 0.134161, 0.139459, 0.135874]"
C1=CN=C2C=NN=C2C1,"[None, None, None, None, None, None, None, None, None, None, 111.006342099993, 110.146027260989, 112.601469977997, 55.4623829650104, None]","[-0.1658, -0.03349, -0.137306, 0.061836, -0.127407, -0.090809, -0.097443, -0.015484, -0.236339, 0.15858, 0.155156, 0.162011, 0.183247, 0.183248]"
C=C=C(C)CC=O,"[None, None, None, 69.738840224028, 72.5745533950024, None, 89.0868252210109, None, 89.7055490950182, None, None, 80.8884201360214, None, 88.2265103820428]","[-0.376309, 0.061768, -0.050502, -0.414418, -0.243928, 0.11, -0.262326, 0.149285, 0.150274, 0.151999, 0.161501, 0.148806, 0.160585, 0.151816, 0.101449]"
CC=C1CC1,"[98.8866332740057, None, None, None, None, 86.6828382420165, None, None, None, 96.5303369790158, None, None, None]","[-0.420652, -0.101955, -0.045902, -0.261415, -0.261331, 0.141171, 0.141471, 0.141191, 0.13352, 0.134702, 0.134703, 0.132245, 0.13225]"
CCCCCOCCCC,"[89.3001782810429, 87.2162208919896, 88.6124284169958, 85.4071124450271, 86.7744545559992, 85.2991808970143, None, None, 88.8559019090232, 100.09521560804, None, None, 97.0963500970135, None, 97.0354817240245, None, 98.2497116390265, None, 93.4398551540425, None, 93.377731763021, None, 98.2553592200122, None, 96.7411800030185, None, 100.193107012042, None, None]","[-0.423766, -0.236436, -0.303676, -0.244107, -0.095658, -0.298325, -0.090728, -0.252063, -0.253836, -0.426939, 0.135044, 0.141647, 0.135057, 0.130738, 0.130744, 0.134949, 0.134939, 0.140336, 0.140338, 0.114292, 0.114357, 0.112869, 0.112784, 0.137591, 0.137652, 0.128409, 0.128366, 0.137351, 0.137361, 0.140708]"
C#CC(=O)CC(C)C,"[None, 113.834525162987, None, None, 80.8790075010095, 88.134266559026, None, 131.243507350014, None, None, 94.7959021030431, None, None, None, None, None, None]","[-0.093693, -0.036765, 0.139459, -0.27341, -0.369824, -0.08877, -0.426885, -0.446236, 0.216272, 0.177748, 0.18004, 0.144829, 0.147465, 0.142894, 0.139154, 0.143468, 0.134023, 0.170233]"
CC[C@@H]1C[C@@H]1C,"[86.281232481996, None, None, None, None, None, 99.8486045710025, None, None, 94.8787332909945, None, None, 107.355494738008, None, None, 97.1032526959961, None, None]","[-0.406722, -0.28075, -0.117873, -0.295269, -0.073604, -0.453089, 0.138758, 0.133512, 0.138218, 0.129405, 0.138494, 0.132209, 0.132632, 0.13504, 0.123717, 0.148184, 0.146349, 0.130788]"
CCN(CC)CCCCN,"[80.4918344479883, 76.5002496990072, None, None, 77.7671903700187, 80.5840782710407, 88.5396373730013, 82.3454960340166, 87.5211902660044, 99.0918287170049, None, None, 91.1381521420396, None, None, None, None, None, None, 94.9433667180275, None, 96.2454478930217, None, 99.0855536270207, None, 92.5795403150387, None, 99.65093923602, None]","[-0.441053, -0.181927, -0.19757, -0.228946, -0.38521, -0.332329, -0.244943, -0.281682, -0.174095, -0.57091, 0.142852, 0.146619, 0.141454, 0.124279, 0.136292, 0.132482, 0.147136, 0.13576, 0.135874, 0.127663, 0.152755, 0.200852, 0.150411, 0.143206, 0.142688, 0.139965, 0.124224, 0.153403, 0.230604, 0.230147]"
C1CC[C@]2(CCOC2)NC1,"[None, None, None, None, None, None, None, None, None, None, None, 98.8364325540076, None, 97.3184882830234, None, 98.9456191200173, None, 97.3850042370338, None, 92.1992698610357, None, 92.3210066070137, None, 94.8297875890289, 89.6296205060316, None]","[-0.250247, -0.273691, -0.335841, 0.118471, -0.363477, -0.060152, -0.318143, -0.098759, -0.353316, -0.231427, 0.138404, 0.137678, 0.14928, 0.14281, 0.157821, 0.143837, 0.14753, 0.159633, 0.128469, 0.107814, 0.130172, 0.121435, 0.220537, 0.13881, 0.14235]"
C=CCCCC[C@@H]1CO1,"[None, 99.062335794008, 74.1213630799851, 88.1788196979848, 85.9875582699884, None, None, None, None, 109.573739053008, None, 105.909086493021, 83.7693139550245, None, 96.8240111910234, None, 97.36617896701, None, 96.6313659280104, None, None, 102.623449369006, None]","[-0.306274, -0.095482, -0.282773, -0.300706, -0.298554, -0.301676, 0.036393, -0.083886, -0.328358, 0.121951, 0.129258, 0.135822, 0.141859, 0.149506, 0.147698, 0.14998, 0.151645, 0.145005, 0.15166, 0.166896, 0.135843, 0.11707, 0.117124]"
O=C1CCC=CCC1,"[None, None, None, None, None, None, None, None, 90.1993986780198, None, 83.185103076037, None, 105.839432994019, None, None, None, None, None]","[-0.286993, 0.219664, -0.305437, -0.298902, -0.150808, -0.150844, -0.299051, -0.305451, 0.159528, 0.172154, 0.151691, 0.168122, 0.137432, 0.137413, 0.151719, 0.168173, 0.159533, 0.172058]"
C[C@H](O)CCCC[C@H](C)O,"[None, None, None, 88.4430009869956, 85.4441354759693, None, None, None, None, 100.717704536002, None, None, None, 102.794759326001, 94.9653295330077, None, 91.9658365130187, None, None, None, None, None, None, None, None, None, None]","[-0.418026, 0.057857, -0.464167, -0.350349, -0.243001, -0.282155, -0.278069, 0.056006, -0.449329, -0.468111, 0.12738, 0.136573, 0.155791, 0.119663, 0.308494, 0.145266, 0.137727, 0.133611, 0.15181, 0.128826, 0.165458, 0.137482, 0.14835, 0.111979, 0.134466, 0.136934, 0.150893, 0.30864]"
CCC(C)(C)[C@H](C)O,"[87.4076111369701, 82.4590751629796, 85.0770427110044, None, None, None, None, 98.8276474279941, None, None, 95.8883952719957, None, None, None, None, None, None, None, None, 99.4413512300141, None, None, 103.114788916014]","[-0.443248, -0.321732, 0.048554, -0.473097, -0.456844, 0.027708, -0.481947, -0.470985, 0.140209, 0.149318, 0.147279, 0.158402, 0.151931, 0.173979, 0.141037, 0.14922, 0.138784, 0.146768, 0.171328, 0.147719, 0.136824, 0.163964, 0.146798, 0.30803]"
CCN1CCCCCC1=O,"[82.8958214270183, 91.9595614229632, None, None, None, None, None, None, None, None, 100.594085262993, None, None, 92.4258006099988, None, 92.6604889760127, None, 98.1474276719994, None, 97.1810638120137, None, 96.6068930770008, None, 95.0236878699674, None]","[-0.394044, -0.232515, -0.125346, -0.313756, -0.238943, -0.289584, -0.291166, -0.329845, 0.29529, -0.397295, 0.162918, 0.137958, 0.125749, 0.145812, 0.168591, 0.178693, 0.170662, 0.141748, 0.149741, 0.150688, 0.144067, 0.149282, 0.163217, 0.163371, 0.164706]"
CNC(=O)N(C)C(=O)OC,"[103.304924142997, None, None, None, 100.969963153971, 102.37558331399, None, None, 93.0922151679571, 92.8725870180122, None, None, 109.63711746199, None, None, None, None, None, None]","[-0.290328, -0.379324, 0.424216, -0.421484, -0.19642, -0.334908, 0.502205, -0.444324, -0.292473, -0.250704, 0.13593, 0.154433, 0.154463, 0.290448, 0.150453, 0.150463, 0.19318, 0.146093, 0.154018, 0.154063]"
CC(=O)CCC[C@H](C)C=O,"[87.0637362050536, None, 85.6606260810291, 85.0237044459964, 90.6750505000317, None, None, None, None, 95.7045351350319, None, None, 89.8059505350501, None, 96.8491115510314, None, 96.7662803630265, None, None, 101.767527093027, None, None, 89.6622509740205]","[-0.439871, 0.218706, -0.317056, -0.344711, -0.264354, -0.315524, -0.121786, -0.433327, 0.089665, -0.299758, 0.145979, 0.183817, 0.153467, 0.169094, 0.187678, 0.144088, 0.170135, 0.171592, 0.14621, 0.174799, 0.147969, 0.153441, 0.155979, 0.123768]"
CCCCCNCCC,"[None, 87.4383590779995, 87.7483485240016, 80.4811667949795, 83.2252636520069, 82.6052847600028, 80.375745282996, 89.3095909160192, 100.122826004041, None, None, 97.0599545750341, None, 97.2764451800225, None, 97.3473536970219, None, 90.2270090740214, None, 92.8688219640217, 90.2778373030358, None, 97.1616110330271, None, 100.170516688028, None, None]","[-0.42438, -0.235873, -0.290625, -0.263761, -0.168627, -0.355214, -0.161515, -0.238502, -0.432385, 0.140941, 0.135488, 0.134779, 0.128302, 0.130751, 0.133105, 0.135465, 0.145406, 0.127234, 0.115186, 0.132619, 0.20103, 0.129586, 0.110091, 0.119036, 0.138623, 0.134157, 0.142625, 0.136458]"
CC[C@H](C)CCC(C)(C)C,"[88.3413445289669, None, None, None, 86.4487773850011, None, 85.8928044110136, None, None, 99.2405483500217, None, None, 96.197129700001, None, None, 99.0868086450175, None, None, 94.5423884670054, None, 96.177049412016, None, 99.972851352992, None, None, None, None, None, None, None, None]","[-0.453172, -0.286681, -0.077895, -0.445901, -0.367746, -0.347166, 0.028638, -0.464976, -0.446762, -0.42914, 0.146616, 0.145275, 0.141738, 0.146353, 0.156431, 0.133442, 0.140747, 0.144293, 0.143006, 0.155099, 0.176386, 0.164466, 0.164489, 0.1502, 0.148554, 0.154024, 0.148663, 0.144523, 0.148842, 0.146271, 0.146025, 0.145357]"
C=CCC(=O)C(=O)O,"[None, 91.3860181969845, None, None, 82.7703196270141, None, 110.112769284002, 109.863648210989, None, 107.698742160997, 77.1315237530185, None, None]","[-0.304746, -0.064979, -0.34172, 0.186054, -0.296957, 0.306268, -0.27824, -0.365396, 0.137376, 0.131109, 0.152554, 0.186705, 0.194368, 0.357605]"
C=CC[C@@H]1CCCC(=O)C1,"[None, 100.027444635997, None, None, None, None, None, None, None, None, 110.262116426017, None, 105.39327409504, 84.7099499460395, None, None, 98.5948415890112, None, 97.1879664110319, None, 89.6057751640204, None, 90.1272351430237, None]","[-0.293583, -0.107835, -0.314808, -0.147505, -0.302535, -0.285422, -0.308541, 0.250658, -0.282674, -0.347192, 0.133754, 0.12478, 0.14161, 0.157601, 0.156111, 0.161253, 0.154391, 0.149906, 0.161792, 0.14886, 0.157531, 0.156149, 0.171081, 0.164617]"
O=CC(=O)CC(=O)O,"[None, None, None, None, 84.8222740569699, None, 111.715427269986, None, 94.9132462859965, None, 113.468059906985]","[-0.239446, 0.101875, 0.232026, -0.237934, -0.338617, 0.337754, -0.31217, -0.397702, 0.126385, 0.195756, 0.190125, 0.341947]"
COC(=O)C#CC(C)(C)C,"[92.8456041309734, 96.7662803629908, None, 122.537447483986, None, 122.917090428955, 73.8333364489632, None, None, None, None, None, 101.695991066993, None, None, None, None, None, None, None, None]","[-0.253524, -0.251922, 0.219961, -0.314797, 0.116447, 0.018756, -0.157095, -0.406439, -0.409449, -0.410386, 0.15311, 0.145154, 0.153082, 0.153369, 0.154795, 0.154547, 0.159142, 0.15435, 0.153576, 0.159064, 0.15454, 0.153719]"
CO[C@@H]1C[C@H](C)[C@H](OC)O1,"[84.1897449850331, None, None, None, None, None, None, 86.0948623090029, None, None, 95.6938674820232, None, None, None, 99.2267431520209, None, None, 100.421520288001, None, None, None, 96.0854330979976, None, None]","[-0.27054, -0.302209, 0.219591, -0.348395, -0.123437, -0.443108, 0.228667, -0.318098, -0.248004, -0.333569, 0.145099, 0.142815, 0.125382, 0.111281, 0.166445, 0.146081, 0.136675, 0.141998, 0.158264, 0.140616, 0.129447, 0.13346, 0.123202, 0.13834]"
CC(=O)[C@H](O)c1ccco1,"[89.2098169849857, None, None, None, None, None, None, None, None, None, 94.8385727150067, None, None, None, 106.628839315988, 119.323973895003, 118.298624188988, 118.126686722994]","[-0.475955, 0.288678, -0.319215, -0.127036, -0.46985, 0.266059, -0.196466, -0.180144, -0.029821, -0.261476, 0.173316, 0.162378, 0.179345, 0.174792, 0.341797, 0.16496, 0.148323, 0.160315]"
CCOC(=N)CCOC,"[89.7984204269978, 84.1006387069727, 104.001459133022, None, 101.234144443018, 81.4387455289874, 85.7986780610016, 85.2414500690173, None, None, None, 96.0182896350245, None, 97.95164486403, 92.9918137280323, None, 93.6193227280174, None, 95.7616384540304, None, None]","[-0.400961, -0.077569, -0.282728, 0.227042, -0.39522, -0.259997, -0.181168, -0.319914, -0.243802, 0.138536, 0.135144, 0.139457, 0.136455, 0.13497, 0.226653, 0.156088, 0.162487, 0.134207, 0.163405, 0.128845, 0.132158, 0.145913]"
NCc1cc(=O)[nH]c(=O)[nH]1,"[79.1238648280178, 100.373829604014, None, None, None, None, None, None, None, None, 100.210677264034, None, 80.225770632018, None, 117.774654174026, 126.224062859024, 103.466193956018]","[-0.582588, -0.202744, 0.224769, -0.304455, 0.295002, -0.345211, -0.313281, 0.356195, -0.35723, -0.30659, 0.25063, 0.2502, 0.169066, 0.153359, 0.162125, 0.264626, 0.286128]"
O=C=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, 110.966181524023, 112.746424557023, 108.973840449024, 113.019390972047]","[-0.04152, 0.265788, -0.085691, -0.152365, -0.192246, -0.075701, -0.243237, 0.251398, -0.35381, 0.164941, 0.152494, 0.154646, 0.155302]"
C[C@H](O)c1cnoc1,"[None, None, None, None, None, None, None, None, 102.381230895011, None, None, None, 105.035593965015, 115.393257519011, 117.176638097002]","[-0.383628, 0.037159, -0.458042, -0.115825, -0.084415, -0.096535, -0.128439, 0.016301, 0.148355, 0.137905, 0.147327, 0.130126, 0.314888, 0.158447, 0.176376]"
CC1([C@](C)(N)C(=O)O)CC1,"[94.5160330890363, None, None, None, None, None, 109.657197750011, None, None, None, 97.1747887220295, None, None, 101.165118453049, None, None, 101.030831527032, None, None, None, None, None, None]","[-0.467204, -0.054236, 0.120736, -0.513464, -0.633152, 0.313691, -0.31271, -0.376427, -0.276591, -0.234502, 0.138685, 0.186722, 0.155624, 0.184279, 0.158666, 0.159688, 0.249104, 0.256958, 0.369092, 0.14087, 0.14612, 0.144855, 0.143197]"
Nc1ccc(=O)[nH]c1O,"[None, None, None, None, None, None, None, None, None, 79.4620921790199, None, 109.641510025015, 115.05440265901, 77.4201778930031, 60.7623239790055]","[-0.671086, 0.077948, -0.08895, -0.252167, 0.26594, -0.376955, -0.284653, 0.315216, -0.418478, 0.253599, 0.253587, 0.150466, 0.152952, 0.261256, 0.361325]"
C1=CC2=NC=CC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 109.502830536044, 111.407947860014, 113.10096714202, 118.330627148014, 57.3060044070285, None]","[-0.137344, -0.202866, 0.101206, -0.215741, -0.010227, -0.239833, 0.044834, -0.135543, -0.161834, 0.155261, 0.158451, 0.149396, 0.152786, 0.170724, 0.17073]"
CNC[C@H](C)C(=O)OC,"[82.1283779199584, 83.5283504989908, None, None, None, None, 100.431560431975, 92.2331553469858, 91.7273830930144, None, None, 92.5481648650109, 90.7867471019994, None, None, 100.518784183005, None, None, 98.1612328700002, None, None]","[-0.322706, -0.359638, -0.214025, -0.144982, -0.429829, 0.363983, -0.338053, -0.277064, -0.255477, 0.125012, 0.138584, 0.143416, 0.208419, 0.142308, 0.163198, 0.146528, 0.163108, 0.154843, 0.146922, 0.150539, 0.143843, 0.151073]"
O=C(O)Cn1ncnn1,"[None, 111.993413756998, 85.6581160449998, 98.0131407459817, None, None, None, None, None, 115.019262154992, 93.0589571910054, None, 119.754445068986]","[-0.276393, 0.328727, -0.402745, -0.229201, 0.182371, -0.230222, 0.012708, -0.193393, -0.091768, 0.348122, 0.1971, 0.198528, 0.156165]"
O=C1N[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 108.838926014008, None, 98.2835971250123, None, 97.799787686021, None, 97.1082727680191, None, None]","[-0.318709, 0.212343, -0.342278, 0.049964, -0.299059, -0.305147, -0.295031, -0.121273, 0.233544, 0.140646, 0.142533, 0.142006, 0.146098, 0.162535, 0.145532, 0.16141, 0.144885]"
C=CC(=O)[C@H](O)CC,"[None, 97.8612835680084, None, None, None, None, 90.4635799669949, 108.703384070029, None, 104.890011877026, None, 106.846584939009, 97.1678861230113, None, 100.735274788029, None, None]","[-0.245158, -0.194351, 0.264104, -0.34322, -0.029262, -0.482857, -0.219633, -0.449799, 0.164086, 0.146855, 0.157729, 0.153918, 0.340432, 0.136238, 0.149238, 0.163018, 0.143914, 0.144748]"
C=CC(=O)C(C)(C)O,"[None, 95.8118391740107, None, None, None, None, 88.0796732759855, 110.372558010024, None, 104.32713630402, None, None, None, None, None, None, 106.124949589011]","[-0.257098, -0.207313, 0.308727, -0.346801, 0.080219, -0.398357, -0.398482, -0.476167, 0.146274, 0.163482, 0.158841, 0.153319, 0.158359, 0.131029, 0.130995, 0.153393, 0.158401, 0.341178]"
CCCC/C=C/C(=O)OC,"[89.1407909949816, 88.2898887909898, 72.6686797450145, 102.292124616951, None, 105.934186852994, None, None, 93.6456781060222, None, None, None, 96.8359338619933, None, 97.6240851660009, None, 81.2354326130014, None, 108.151803658995, 111.886109718019, 97.6830710119947, None, None]","[-0.424786, -0.240072, -0.284578, -0.28928, -0.058311, -0.254675, 0.393915, -0.354329, -0.274923, -0.251169, 0.137687, 0.142712, 0.137669, 0.131511, 0.130809, 0.145835, 0.147213, 0.157146, 0.146069, 0.172333, 0.145637, 0.150639, 0.150587, 0.142361]"
CN1C=CCC1=O,"[81.2122147799886, None, None, None, None, None, None, 92.1202037270213, None, None, 115.196219692973, 116.544736534028, 73.8458866290385, None]","[-0.351164, -0.107115, -0.025113, -0.262589, -0.239304, 0.228663, -0.362691, 0.150207, 0.150179, 0.182321, 0.164398, 0.150932, 0.160642, 0.160635]"
Cc1ncncc1CCO,"[98.951266701003, None, None, None, None, None, None, 75.3550457739379, 94.8015496839932, None, 91.7763287949978, None, None, 106.837172303997, 104.462050739001, 88.7203599650087, None, 92.8380740229924, None, None]","[-0.518215, 0.199129, -0.241268, 0.04308, -0.227378, -0.050291, 0.054649, -0.414641, -0.055962, -0.468154, 0.145873, 0.171203, 0.166912, 0.14079, 0.156953, 0.160791, 0.174124, 0.121791, 0.121874, 0.31874]"
CCC1NCCCN1,"[90.6480676129928, 82.8443656889699, None, None, None, None, None, None, 99.8442120080314, None, None, 97.8738337480124, None, None, None, None, None, 99.2687862550218, None, None, None, None]","[-0.409168, -0.276554, -0.049231, -0.327602, -0.203104, -0.265893, -0.184143, -0.33809, 0.150438, 0.127233, 0.137398, 0.121352, 0.141909, 0.143906, 0.208577, 0.145308, 0.141942, 0.12782, 0.135076, 0.134126, 0.13399, 0.204714]"
CC1(C)OCOO1,"[89.6955089510079, None, None, None, None, None, None, None, None, None, None, None, None, 94.7638991440169, None]","[-0.402052, 0.268196, -0.406397, -0.330107, 0.102501, -0.184319, -0.17938, 0.15328, 0.148336, 0.14659, 0.148622, 0.139566, 0.154113, 0.132725, 0.108328]"
CN1CCN(CCO)C1=O,"[90.9737447839909, None, None, None, 93.0344843399959, 81.8127408930063, 97.0530519759802, None, None, None, 92.9911862189982, None, None, 90.165513192034, None, 90.0883295850149, None, 91.0892064400205, None, 90.4296944810091, None, 103.877839860013]","[-0.341351, -0.18579, -0.185305, -0.194387, -0.178038, -0.299009, -0.021413, -0.482187, 0.409719, -0.468658, 0.14499, 0.140107, 0.18135, 0.141279, 0.145532, 0.14577, 0.147049, 0.188222, 0.14601, 0.101168, 0.118088, 0.346853]"
O=C1CCNC(=O)/C1=C/O,"[None, None, None, None, None, None, None, None, 128.541453595987, None, 90.6788155539865, None, None, None, 108.89477431501, None, 102.50485016802]","[-0.418972, 0.314785, -0.301616, -0.183539, -0.333589, 0.299167, -0.382573, -0.185819, 0.098686, -0.364102, 0.1713, 0.16565, 0.154085, 0.156703, 0.243768, 0.18524, 0.380828]"
c1coc(-c2ncn[nH]2)c1,"[None, None, None, 132.431381886976, None, None, None, None, None, None, None, None, 118.411575809023, 116.779424900007, 99.9301807409927, 119.734364781001]","[-0.169263, -0.036663, -0.276738, 0.255862, 0.232416, -0.321926, 0.016087, -0.224549, -0.138606, -0.240581, 0.153184, 0.16493, 0.149769, 0.268042, 0.168036]"
CNC(=O)CCCN,"[99.6904723029916, 100.122826004041, None, 90.8413403850042, 88.443628495994, 84.5543277140043, 89.7984204270334, 91.9325785360313, None, None, 109.285712422021, 94.9006961060282, None, 97.2356570950185, None, 92.5205544690093, None, 100.317981303012, None]","[-0.303141, -0.346114, 0.319348, -0.390327, -0.298017, -0.299565, -0.207139, -0.604262, 0.142006, 0.162703, 0.1349, 0.271883, 0.155055, 0.159979, 0.163779, 0.147645, 0.173512, 0.135191, 0.241349, 0.241212]"
O=C1CC[C@H](O)CCN1,"[None, None, None, None, None, None, None, None, None, 95.8080741200202, None, 98.902948508018, None, None, 105.072616996029, 100.11717842302, None, 92.9893036920029, None, 108.421005020029]","[-0.369646, 0.282564, -0.282762, -0.383286, 0.04844, -0.467767, -0.234909, -0.255523, -0.326355, 0.169374, 0.162595, 0.172483, 0.159379, 0.12635, 0.313586, 0.149194, 0.146109, 0.156541, 0.194142, 0.239491]"
CC1=C[C@H](O)CC1=O,"[109.676023019999, None, None, None, None, None, None, None, 89.6346405780189, None, None, 111.862264376008, None, 103.688959650991, 92.5845603869904, None]","[-0.445233, 0.009883, -0.132216, 0.05193, -0.461156, -0.313479, 0.199168, -0.288014, 0.162077, 0.16241, 0.141578, 0.158334, 0.124233, 0.31527, 0.152804, 0.162411]"
C=C(C)C(=O)NCC(=O)O,"[None, None, 96.9946936390205, None, 95.9473811180251, None, 85.3688343960524, None, 110.530062769019, 108.582902342084, None, 88.6607466100165, None, None, None, 80.8181391280562, None, None]","[-0.309133, 0.004613, -0.428403, 0.361421, -0.387566, -0.370599, -0.173816, 0.342241, -0.305952, -0.431599, 0.137322, 0.130521, 0.132777, 0.154952, 0.173672, 0.265016, 0.177983, 0.182557, 0.343995]"
C=C1C=C(C)CCC1,"[None, None, None, 101.468832808996, None, None, None, None, 110.904685642036, None, 109.574366562042, 83.410378807039, None, None, 81.8911795180222, None, 97.7131914440256, None, 87.0518135340123, None]","[-0.33224, 0.107601, -0.179311, 0.052286, -0.458832, -0.301582, -0.280226, -0.309586, 0.119403, 0.117082, 0.133361, 0.15184, 0.137022, 0.147076, 0.160655, 0.144388, 0.15082, 0.142984, 0.15565, 0.14161]"
O=C1C[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, 98.8897708190156, None, None, 96.4575459349855, None, 96.9833984770133, None, 94.4915602379911, None]","[-0.30412, 0.192015, -0.308548, -0.015438, -0.307702, -0.275597, -0.201164, -0.106985, 0.156453, 0.148485, 0.12848, 0.142466, 0.151986, 0.151005, 0.146434, 0.165664, 0.136566]"
CCO/C=C(\C)C(=O)O,"[88.9807761999576, 65.2609359999549, 103.287981400005, None, 107.058682980973, None, None, 109.169623256993, 101.720463918003, None, None, None, None, 109.910083877014, 87.6052764718991, None, None, 112.341053743012]","[-0.417041, -0.096513, -0.262243, 0.111295, -0.140337, -0.427798, 0.351057, -0.34114, -0.438225, 0.148382, 0.148315, 0.138978, 0.135789, 0.135602, 0.160081, 0.150571, 0.154512, 0.154437, 0.334278]"
CC1CC(CO)C1,"[90.1937510969627, None, None, 87.0254581560075, 95.3343048249679, None, None, 99.5116322380151, None, None, 96.7016469360113, None, None, 97.5776495000111, 93.5571993369959, None, 103.619933660987, None, None]","[-0.441716, -0.065196, -0.304556, -0.118207, -0.072073, -0.464433, -0.339085, 0.128115, 0.143553, 0.142765, 0.132974, 0.136281, 0.14096, 0.138245, 0.127794, 0.109958, 0.311149, 0.144558, 0.148915]"
CCCCC1CCNCC1,"[89.2675478129826, 86.6790731879903, 88.0206874299917, 86.9514120939805, None, None, None, None, None, None, 100.077645356013, None, None, 97.0743872820333, None, 96.5284544520205, None, 97.1936139920176, None, 95.5005947100117, None, None, None, None, 94.3560182940123, None, None, None, None]","[-0.426489, -0.236163, -0.295781, -0.300832, -0.107607, -0.279085, -0.221081, -0.358747, -0.214764, -0.26335, 0.140686, 0.135048, 0.134597, 0.129708, 0.130457, 0.139748, 0.143408, 0.151041, 0.143896, 0.138871, 0.143453, 0.143988, 0.139279, 0.134022, 0.20593, 0.133887, 0.137282, 0.1411, 0.137499]"
C=Cc1cnc(C=C)cn1,"[None, 113.065826638001, None, None, None, None, None, None, None, None, 109.703633416036, None, None, 105.792369819031, None, None, None, None]","[-0.29346, -0.173567, 0.250355, -0.123339, -0.228321, 0.250355, -0.173567, -0.29346, -0.123339, -0.228321, 0.137476, 0.152176, 0.133378, 0.145301, 0.133378, 0.137476, 0.152176, 0.145301]"
NC(=O)CNC1=NCCN1,"[105.161723274018, None, 83.1995357830362, None, 108.591059959027, None, None, None, None, None, 116.892376520042, None, 82.9962228670145, None, 98.2264938060138, 86.9752574360273, None, 91.7386782550215, None, 91.2831067210303]","[-0.488935, 0.311682, -0.370302, -0.229065, -0.417183, 0.481221, -0.45792, -0.147146, -0.177608, -0.406793, 0.246841, 0.295233, 0.166781, 0.189637, 0.249712, 0.123499, 0.131427, 0.131613, 0.135646, 0.231661]"
C=CC(=C=C(C)C)CC,"[None, None, None, None, None, None, None, 79.8618154119738, 108.911717058038, None, None, 90.3343131130002, None, None, None, None, None, 89.5850673670014, None, 99.5310850170016, None, None]","[-0.347667, -0.083159, 0.076607, -0.049128, -0.019051, -0.416145, -0.41861, -0.342452, -0.410405, 0.132533, 0.136499, 0.137371, 0.145261, 0.144914, 0.14813, 0.146413, 0.145139, 0.145257, 0.153284, 0.147426, 0.150805, 0.137667, 0.139309]"
C#CCC#C,"[None, 110.694470126996, None, None, None, 80.0092800269938, None, None]","[-0.114705, -0.066192, -0.428152, -0.066147, -0.114856, 0.210123, 0.184905, 0.184896, 0.210128]"
NNC(=O)CCO,"[79.9860621940168, 83.9996097580137, None, 91.4500241150012, None, 96.7418075120169, 85.5909725820266, None, 78.9807927760223, 95.073888590019, None, 93.6952513170041, None, 103.524552293014]","[-0.442495, -0.244489, 0.283904, -0.383069, -0.30416, -0.114894, -0.493767, 0.244836, 0.247419, 0.284087, 0.159377, 0.162744, 0.128706, 0.146994, 0.324806]"
C/C=C/[C@H](O)CCO,"[102.988659607011, None, None, None, None, 89.6647610100142, 96.9080973969894, 87.1986506399983, None, None, 106.213428358002, 108.306798381996, None, 104.953390286009, 99.401818163007, None, 92.0254498680109, None, 105.863905844993]","[-0.430164, -0.057188, -0.249818, 0.067496, -0.512118, -0.323409, -0.03959, -0.484292, 0.138864, 0.148846, 0.146671, 0.133086, 0.151751, 0.127372, 0.321271, 0.137584, 0.156533, 0.12416, 0.105479, 0.337467]"
OC[C@@H]1C=CC[C@H](CO)C1,"[96.8629167489965, None, None, None, None, None, None, 95.4315687200077, None, None, 104.786472892002, 93.9569225700211, None, None, 107.71819494002, 107.644148877993, 83.8025719320118, None, None, 93.6255978180016, None, 102.939713904992, 95.0494157390094, None]","[-0.465564, -0.082144, -0.059899, -0.294099, -0.111831, -0.235604, -0.175473, -0.072801, -0.464184, -0.413162, 0.321249, 0.132031, 0.13159, 0.140741, 0.164127, 0.141879, 0.148871, 0.149241, 0.139534, 0.129153, 0.135393, 0.309225, 0.150663, 0.181064]"
C[C@H](O)/N=N/C(C)(C)C,"[None, None, None, None, 54.6641915169925, 72.5726708680072, None, None, None, None, None, None, 107.06809561602, 101.768154602025, None, None, None, None, None, None, None, None]","[-0.367476, 0.109898, -0.480117, -0.123991, -0.138738, -0.009485, -0.403487, -0.388627, -0.406104, 0.129163, 0.143804, 0.137683, 0.114461, 0.337655, 0.145465, 0.148455, 0.152566, 0.143254, 0.15436, 0.154424, 0.145674, 0.152269, 0.148893]"
C1=NNCO1,"[None, None, None, None, None, 115.690696785009, 78.6613906950083, 88.0784182579886, None]","[0.07479, -0.176255, -0.252935, 0.01676, -0.2877, 0.158668, 0.229012, 0.130596, 0.107064]"
Cn1cc(C=O)cn1,"[101.871066078015, None, None, None, None, None, None, None, 94.0391262489919, None, None, 118.257208595021, 89.3779893970248, 115.208769873013]","[-0.302755, 0.088457, -0.091068, -0.067513, 0.074998, -0.293056, -0.068061, -0.238014, 0.167549, 0.142611, 0.167539, 0.177481, 0.077874, 0.163957]"
C=CC(=O)C1CCCC1,"[None, 94.4695974229752, None, None, None, None, None, None, None, 108.003084026014, None, 105.361271136013, 83.6971504199927, None, None, None, None, None, None, None, None]","[-0.256453, -0.192187, 0.230999, -0.317605, -0.123289, -0.308496, -0.262547, -0.277785, -0.294918, 0.142369, 0.159832, 0.152866, 0.1635, 0.143018, 0.159823, 0.139314, 0.140681, 0.154206, 0.135985, 0.166289, 0.144398]"
CC[C@H](C)c1cccnc1,"[89.5348666470211, None, None, None, None, None, None, None, None, None, 100.511254075024, None, None, 97.0003412200419, None, None, 99.9182580700228, None, None, 109.461414942041, 111.830888926052, 106.174522800029, 105.800527436046]","[-0.434179, -0.231952, -0.243202, -0.40909, 0.090632, -0.165792, -0.158587, -0.05876, -0.214346, -0.063883, 0.139572, 0.159776, 0.144433, 0.1372, 0.134951, 0.14663, 0.155245, 0.146378, 0.137621, 0.164757, 0.139208, 0.141605, 0.141785]"
CC(C)CC(CO)CO,"[86.8911712300256, None, 84.5951157990084, 87.9152659180082, 85.1937593849951, None, None, None, None, None, None, 94.3691959830147, None, None, None, 96.1469289800207, None, 95.9411060280053, None, None, None, None, None, None]","[-0.428099, -0.113175, -0.439501, -0.384331, -0.158803, -0.044997, -0.483656, -0.095896, -0.511347, 0.14382, 0.140914, 0.142806, 0.13392, 0.151425, 0.14614, 0.147732, 0.157108, 0.162574, 0.162364, 0.11649, 0.122292, 0.336867, 0.141611, 0.132876, 0.320866]"
O=Nc1ccncc1,"[None, 50.7767732619981, None, None, None, None, None, None, 114.497802176024, 106.769401332025, None, None]","[-0.220971, 0.111483, 0.098016, -0.162339, -0.050494, -0.203754, -0.045015, -0.165697, 0.162512, 0.152145, 0.152516, 0.171598]"
COC(=O)c1ccon1,"[94.9075987049751, 101.777567237001, None, 107.94786323401, None, None, None, None, None, None, None, None, 121.773769031024, 118.107233943971]","[-0.258888, -0.236405, 0.341967, -0.328875, 0.096988, -0.245323, 0.024231, -0.114501, -0.084484, 0.153928, 0.153913, 0.151874, 0.17289, 0.172683]"
CN[C@H](C)c1ccc[nH]1,"[84.0152974829741, None, None, None, None, None, None, None, None, 92.4521559880393, None, None, 95.279084033036, None, 101.611277352029, None, None, 117.479097435023, 117.368655851017, 117.763359012019, 94.3428406050099]","[-0.324821, -0.40237, -0.140391, -0.414234, 0.189946, -0.235419, -0.203705, -0.09706, -0.27635, 0.166705, 0.128806, 0.139971, 0.210771, 0.156682, 0.143654, 0.133629, 0.151044, 0.132429, 0.131635, 0.151557, 0.257522]"
C=CC[C@H](C)C(=O)CC,"[None, 99.6942373569821, None, None, None, None, 83.966351780955, 84.8216465480072, 109.733126338997, None, 106.20401572299, 84.3491322709874, None, None, 100.328648955985, None, None, 89.7890077919859, None, 100.375712131009, None, None]","[-0.294399, -0.135548, -0.31923, -0.144726, -0.43259, 0.213206, -0.300512, -0.284936, -0.413042, 0.143861, 0.133839, 0.142843, 0.180877, 0.152032, 0.150816, 0.167495, 0.143852, 0.144381, 0.155333, 0.161102, 0.149203, 0.138133, 0.148009]"
C1=CCCCCCCC=C1,"[None, None, None, None, None, None, None, None, None, None, 102.739538534034, 108.796255402009, 89.8316784040208, None, 97.652950580035, None, 98.7077932090114, None, None, None, None, None, None, None, None, None]","[-0.194958, -0.116538, -0.292285, -0.289455, -0.284622, -0.285141, -0.289253, -0.292372, -0.116656, -0.19492, 0.146716, 0.139474, 0.156835, 0.149299, 0.144945, 0.145921, 0.141984, 0.152842, 0.142012, 0.152985, 0.144945, 0.145908, 0.156827, 0.149296, 0.139469, 0.146743]"
CC(C)C[C@H](C#N)NC=O,"[87.368705578997, None, 89.1577337380102, None, None, None, None, 99.41248581598, None, None, None, None, 94.5875691149984, None, None, None, 98.899810963026, None, None, 109.951499471017, 95.0155302530236]","[-0.454926, -0.115265, -0.431718, -0.299335, -0.035138, -0.215699, 0.05203, -0.342122, 0.21178, -0.363219, 0.150111, 0.164331, 0.150262, 0.157064, 0.146579, 0.142603, 0.148936, 0.190938, 0.153628, 0.222811, 0.260816, 0.105533]"
CCc1c(N)ccnc1C,"[77.4942239549945, 101.304425450983, None, 107.138376624021, None, None, None, None, 98.1788031219915, None, 98.9048310350489, None, None, 89.7413171079993, None, 95.8733350559981, None, 112.819843110016, 105.607882172997, 91.7104403500215, None, None]","[-0.366813, -0.48524, 0.029241, 0.279647, -0.539419, -0.231617, -0.082494, -0.255595, 0.21323, -0.533236, 0.145294, 0.129814, 0.141454, 0.163136, 0.169177, 0.245925, 0.242241, 0.12888, 0.13429, 0.164494, 0.146097, 0.161495]"
C=Cc1cccc(C)c1C,"[None, 111.822731309001, None, None, None, None, 101.297522851965, None, 100.033719726017, None, 109.475847649005, None, 99.6873347579995, 110.631719227012, 111.054660293014, 110.783576405021, 90.2031637320103, None, None, 88.8879048680137, None, None]","[-0.311732, -0.180533, 0.183406, -0.230898, -0.152122, -0.184425, 0.14814, -0.539452, 0.032778, -0.583502, 0.135428, 0.130833, 0.153413, 0.154699, 0.137663, 0.130084, 0.168696, 0.138477, 0.165477, 0.175901, 0.17656, 0.151109]"
CC(=O)N1CCC[C@@H]1CO,"[88.4392359330051, None, 93.6450505969881, None, None, None, None, None, 98.2584967650043, None, 96.9664557340204, None, None, 89.7720650490286, None, 97.016028945038, None, 97.0028512560356, None, None, 90.353138383024, None, None]","[-0.510512, 0.391081, -0.458045, -0.119584, -0.203281, -0.320652, -0.287911, -0.159078, 0.001459, -0.492977, 0.153322, 0.169223, 0.16874, 0.149095, 0.156632, 0.160579, 0.151758, 0.15944, 0.1561, 0.174683, 0.114292, 0.099247, 0.346389]"
CCOC(=O)OC(C)(C)C,"[90.439107116021, 93.3620440379893, 102.075634012033, None, 103.135496712997, 93.5051160899847, 88.3137341330366, None, None, 101.530328691055, None, None, 96.3157289010226, None, 102.208038411056, None, None, None, None, None, None, None, None]","[-0.401728, -0.097384, -0.272499, 0.519777, -0.393785, -0.265481, 0.105347, -0.401402, -0.457085, -0.457238, 0.136999, 0.144641, 0.144646, 0.139607, 0.139553, 0.139569, 0.153371, 0.153408, 0.183222, 0.153986, 0.147591, 0.183318, 0.147608, 0.153957]"
N[C@H](C(=O)O)C1CCC1,"[None, None, None, 110.515002552985, None, None, None, None, None, 99.8680573500069, None, None, None, 97.2902503780233, None, None, 98.8031745770202, None, None, None]","[-0.607076, -0.133176, 0.350741, -0.312846, -0.386786, -0.161387, -0.268953, -0.242951, -0.265642, 0.252906, 0.252135, 0.172433, 0.362384, 0.159343, 0.132836, 0.132595, 0.140118, 0.128839, 0.140175, 0.154311]"
CC(C)C[C@H](ON)C(=O)O,"[87.4483992220098, None, 87.2375561979714, None, None, 56.8962410299572, None, None, 111.857244303949, None, None, None, 94.8724582010282, None, None, None, 98.7968994869647, None, None, 83.6456946819799, None, None]","[-0.467169, -0.049687, -0.433107, -0.351746, -0.099811, -0.246361, -0.446527, 0.359675, -0.307576, -0.39306, 0.157567, 0.148186, 0.131916, 0.139004, 0.143575, 0.143173, 0.145338, 0.168219, 0.183658, 0.17621, 0.257615, 0.274428, 0.366479]"
CC(C)[C@H](ON)C(=O)O,"[89.325906149978, None, None, None, 56.499027832997, None, None, 111.033324986996, None, None, None, 95.7377931119836, None, None, None, None, 83.7153481809824, None, None]","[-0.437607, -0.094271, -0.451089, -0.07612, -0.253911, -0.450009, 0.353035, -0.311793, -0.391003, 0.135467, 0.15178, 0.149793, 0.158212, 0.143328, 0.148551, 0.163586, 0.161578, 0.25892, 0.273634, 0.367921]"
Cn1ccccc1=NN,"[46.9238680020236, None, None, None, None, None, None, 66.5021488019958, None, 92.2507255990128, None, None, 115.228222651999, 115.189944603025, 109.659080277006, 120.019253866995, 76.8177692530259, None]","[-0.299262, -0.08108, -0.034189, -0.250497, -0.098133, -0.301928, 0.256018, -0.26497, -0.458599, 0.16192, 0.127757, 0.165792, 0.157043, 0.144372, 0.146486, 0.162835, 0.236968, 0.229466]"
Cc1cc(N)ccc1CN,"[101.343331008956, None, None, 105.71204866702, None, None, None, 94.2361640749938, 73.7141097390146, None, 89.5047462149901, None, None, 111.393515153014, 91.7920165200295, None, 111.898659898023, 110.296629421002, 78.8935690250285, None, 98.8113321940353, None]","[-0.491872, 0.092216, -0.239617, 0.299862, -0.550912, -0.243168, -0.166021, -0.003597, -0.276935, -0.503807, 0.138885, 0.171451, 0.139463, 0.136096, 0.237805, 0.237642, 0.141788, 0.139705, 0.144421, 0.154584, 0.217676, 0.224334]"
CC(=O)[C@@H]1CCC1(C)C,"[84.7432079230268, None, None, None, None, None, 88.6080358539713, None, None, 94.6848330100382, None, None, None, 99.7400455140091, None, 99.6132886960081, None, None, None, None, None, None, None]","[-0.45572, 0.231819, -0.300786, -0.150557, -0.300927, -0.227724, -0.040068, -0.405044, -0.468545, 0.160165, 0.159421, 0.149355, 0.159958, 0.134145, 0.174361, 0.134477, 0.134471, 0.152879, 0.137063, 0.140556, 0.177152, 0.14935, 0.154199]"
C1COC2(CCC2)OC1,"[None, None, None, None, None, None, None, None, None, None, 101.715443846015, None, 94.1363901439961, None, 101.038989144011, None, 98.9587968090197, None, None, None, None, None]","[-0.243962, -0.13024, -0.302078, 0.306073, -0.327027, -0.2401, -0.296863, -0.299391, -0.120586, 0.134401, 0.13997, 0.124127, 0.140953, 0.149118, 0.136403, 0.142462, 0.127681, 0.133646, 0.151207, 0.131222, 0.142983]"
Cc1[nH]ncc1CCCN,"[111.58051283497, None, None, None, None, 108.648163278026, 78.0288616230001, 81.0773003450082, 86.7022910210031, None, 88.8715896340549, None, None, 105.825627796018, 114.876190103032, 88.1612494460292, None, 97.3122131930392, None, 89.1401634859832, None, 97.6385178730358, None]","[-0.489303, 0.079484, -0.120986, -0.229984, -0.099763, 0.016612, -0.420398, -0.214143, -0.1706, -0.553662, 0.158554, 0.157853, 0.168925, 0.248261, 0.138375, 0.173101, 0.159795, 0.147099, 0.137604, 0.128259, 0.133721, 0.224311, 0.226886]"
CC(CC#N)CC#N,"[None, 82.5751643279718, None, None, None, None, None, 101.505228331011, None, None, 98.0652239929929, None, None, None, None]","[-0.440305, -0.139882, -0.278847, -0.20929, 0.042107, -0.278717, -0.189587, 0.041076, 0.153558, 0.158026, 0.174749, 0.165123, 0.217373, 0.192488, 0.211397, 0.180732]"
Cc1cc(C#N)c(C#N)o1,"[115.45789094599, None, None, None, None, None, None, None, None, None, 88.3231467680128, None, None, 120.637977741002]","[-0.461354, 0.248874, -0.234651, 0.159416, -0.265465, 0.055898, 0.243955, -0.27224, 0.060924, -0.215381, 0.157682, 0.171298, 0.171299, 0.179745]"
N/C(=N/O)N1CCCCC1,"[99.9345733040173, None, 60.3883286149867, None, None, None, None, None, None, None, 86.4211669889994, None, 81.1293835920194, 91.0101403060061, None, 98.7661515460067, None, 97.4634428620141, None, None, None, None, None]","[-0.550255, 0.301363, -0.201546, -0.397168, -0.179082, -0.27376, -0.25184, -0.253149, -0.259019, -0.256733, 0.246259, 0.248985, 0.327097, 0.180279, 0.15248, 0.135462, 0.138578, 0.143111, 0.13862, 0.137321, 0.139691, 0.167275, 0.166029]"
C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C,"[None, None, None, None, None, None, None, 96.0477825579857, None, None, None, 100.594712772027, None, None, None, 108.114780628017, 106.830897214013, None, None, 91.5447779740117, None, None, None, None, None, None, None]","[-0.442166, -0.019545, -0.175208, -0.189065, -0.104916, -0.087586, -0.410978, 0.024703, -0.437763, -0.487766, 0.152995, 0.137801, 0.140906, 0.126294, 0.141175, 0.138499, 0.136302, 0.140169, 0.155985, 0.174154, 0.145315, 0.130833, 0.146245, 0.156109, 0.162351, 0.145158]"
C/C(=C\C=C\O)C(C)(C)C,"[96.1281037099969, None, 114.932665912996, None, 111.500819191993, None, 69.0228524550165, None, None, 83.874735467008, None, None, None, 100.194989539002, 108.059559836014, 72.1848703060232, 99.8266417560045, None, None, None, None, None, None, None, None]","[-0.545902, 0.056216, -0.102852, -0.19915, 0.048129, -0.418114, -0.041645, -0.516973, -0.427282, -0.405501, 0.144364, 0.183169, 0.147791, 0.140045, 0.12004, 0.131016, 0.320166, 0.167768, 0.158202, 0.151251, 0.147044, 0.157338, 0.149224, 0.15385, 0.146795, 0.135008]"
C[C@@H]1C[C@H](O)CO1,"[None, None, None, None, None, None, None, 100.848226407993, None, None, None, 97.5581967210246, None, None, 104.029069529024, 92.7596353980121, None]","[-0.410133, 0.010882, -0.305382, 0.063475, -0.468593, -0.142697, -0.312194, 0.127019, 0.152493, 0.144112, 0.109071, 0.147237, 0.157959, 0.13466, 0.318945, 0.126063, 0.147083]"
CC(C)N1C[C@@H]1C=O,"[86.4067342820002, None, 81.5705224190114, None, None, None, None, None, None, None, None, 92.8117186450232, None, None, None, 104.079897758003, None, None, 90.4278119540138]","[-0.409532, -0.078458, -0.402008, -0.236038, -0.178136, -0.043283, 0.070492, -0.270194, 0.14921, 0.143169, 0.147748, 0.124515, 0.13911, 0.142643, 0.149838, 0.15271, 0.137024, 0.16168, 0.09951]"
Nc1cncc(N)c1N,"[106.550400691007, None, None, None, None, None, None, 108.700246525001, None, 85.8520163260096, None, 106.036470820021, None, None, None, 86.6671505170204, None]","[-0.61747, 0.194778, -0.119836, -0.237648, -0.119728, 0.194675, -0.617588, 0.172177, -0.611055, 0.240579, 0.258077, 0.125341, 0.125339, 0.258089, 0.240595, 0.256835, 0.25684]"
CCCC[C@@H]1C=CC(=O)O1,"[89.4451328600337, 87.6517121379959, 90.086447057984, None, None, None, None, None, None, None, 99.5869333180033, None, None, 97.1703961590049, None, 97.3875142730275, None, 98.9035760170164, None, None, 114.377320448007, 117.910823627004]","[-0.42696, -0.237772, -0.29383, -0.286738, 0.049596, -0.145209, -0.194288, 0.302916, -0.293161, -0.255034, 0.141661, 0.13583, 0.142803, 0.127386, 0.135673, 0.170722, 0.135087, 0.15646, 0.147637, 0.155323, 0.167325, 0.164572]"
C#CC1(N)CCCCC1,"[None, 117.270764447014, 76.747488245025, None, None, None, None, None, None, 130.892102310045, 100.806810814027, None, None, None, None, None, 98.2917547420274, None, None, None, None, None]","[-0.216551, -0.169481, 0.227928, -0.524636, -0.331525, -0.29295, -0.277026, -0.29293, -0.33155, 0.205363, 0.232292, 0.232297, 0.173312, 0.148097, 0.141439, 0.163747, 0.142539, 0.143024, 0.163755, 0.141433, 0.148111, 0.173314]"
CCCC(=O)CC(=O)OC,"[89.8115981160358, 82.5117859189891, 86.2787224459667, None, 78.8515259219919, 86.4757602719686, None, 100.903447199997, 93.7172141320199, 100.38951732901, None, None, 97.8418307890219, None, 89.6390331410078, None, 91.382253142994, None, 98.6155493859946, None, None]","[-0.432238, -0.232061, -0.352134, 0.245533, -0.28379, -0.33242, 0.354096, -0.330657, -0.267637, -0.252339, 0.135871, 0.162742, 0.13657, 0.132058, 0.149121, 0.164327, 0.185044, 0.179526, 0.182809, 0.151689, 0.14754, 0.156351]"
CCC(=O)N1CCOCC1,"[87.5211902659687, 84.8693372319938, None, 92.7207298399676, None, None, None, None, None, None, 100.349984262003, None, None, 93.3105883000122, None, 91.7399332730183, None, 95.5395002680205, None, None, None, None, None]","[-0.410139, -0.377635, 0.346074, -0.398852, -0.139357, -0.251466, -0.083816, -0.299352, -0.115719, -0.219707, 0.150128, 0.150669, 0.136248, 0.158326, 0.163169, 0.155096, 0.162295, 0.133679, 0.131198, 0.138215, 0.134632, 0.149754, 0.186559]"
C=C[C@H](C)[C@](C)(O)C=C,"[None, None, None, None, None, None, None, None, 109.463297469037, None, 105.300402763024, None, 99.1106539870287, None, None, 101.612532370026, None, None, 105.435317198005, 106.972086739013, 110.818716909003, None]","[-0.28112, -0.194044, -0.097911, -0.454203, 0.216824, -0.448611, -0.472573, -0.231851, -0.307606, 0.132201, 0.128133, 0.162511, 0.157692, 0.170644, 0.149583, 0.148878, 0.159503, 0.158635, 0.142505, 0.316656, 0.161124, 0.149198, 0.133831]"
O=CCCC/C=N/O,"[None, 84.8825149210318, 82.8550333420143, 74.8153880340163, 100.261505493012, None, 62.9680181140011, 89.5907149480228, 89.6189528530228, None, 98.0859317900476, None, 84.3434846900373, None, 103.191345014034, 82.6787033130314]","[-0.281263, 0.122847, -0.30032, -0.286512, -0.315402, -0.051022, -0.077721, -0.369614, 0.101133, 0.164138, 0.178506, 0.152979, 0.165717, 0.152405, 0.188428, 0.123822, 0.331881]"
COC(CO)OC,"[None, 89.5279640480385, 85.9568103290304, 96.5253169069571, None, None, None, None, None, 95.2037829530477, 94.8059422470534, None, 108.341938886014, None, None, None]","[-0.297278, -0.315558, 0.166344, -0.082474, -0.473959, -0.343198, -0.25361, 0.141619, 0.148518, 0.162079, 0.130233, 0.128436, 0.141526, 0.322688, 0.131124, 0.142322, 0.151188]"
CC1=NO[C@@H]2C=C[C@H]12,"[105.803037472004, None, None, None, None, None, None, None, None, 87.3279174940286, None, None, None, 111.079133144023, 109.731871321036, None]","[-0.449902, 0.10095, -0.062717, -0.224387, 0.079612, -0.189693, -0.102112, -0.183023, 0.162631, 0.150793, 0.14913, 0.12726, 0.146532, 0.149266, 0.145661]"
N#Cc1ccc(N=O)cc1,"[None, None, None, None, None, 52.2413792679743, None, None, None, None, 113.033196170012, 114.123806812005, None, None]","[0.044467, -0.265095, 0.203844, -0.169403, -0.166242, 0.089836, 0.117235, -0.228651, -0.167696, -0.170834, 0.179874, 0.183551, 0.170168, 0.178945]"
C=C=C(C)CN(CC)CC,"[None, None, None, 69.4972492590315, 66.9878407680179, 77.7182446679996, 80.8363368890102, None, None, 89.130750851007, None, 89.8498761650105, None, None, None, None, 90.5595888440022, None, 99.0918287170049, None, None, None, None, None, None, None]","[-0.390639, 0.117662, -0.026564, -0.41875, -0.315029, -0.184486, -0.209894, -0.389517, -0.227455, -0.388525, 0.14437, 0.142392, 0.143647, 0.154856, 0.143502, 0.168023, 0.169419, 0.12886, 0.136502, 0.137331, 0.141888, 0.126169, 0.133083, 0.159891, 0.138053, 0.137182, 0.128029]"
C=CCc1ccccc1N,"[None, 89.4652131480186, 89.726884401, None, None, None, None, None, 107.229365429005, None, 109.377956245002, None, 105.597842029023, 79.6597575140202, None, 110.469194395994, 111.981491085992, 110.828757053014, 111.500819191993, 92.7508502719986, None]","[-0.337462, -0.079795, -0.489257, 0.057716, -0.146897, -0.182416, -0.152374, -0.224975, 0.282387, -0.542212, 0.144507, 0.137131, 0.147592, 0.157287, 0.206047, 0.133733, 0.136061, 0.136969, 0.135212, 0.230292, 0.250455]"
COC(=O)[C@H](C)CC(C)=O,"[96.0057394550205, 101.661478072009, None, None, None, None, 85.9091196450438, 86.8033199699977, None, 98.4090989250164, None, None, None, 100.747824968033, None, None, 91.9614439500298, None, 95.2564937090216, None, None]","[-0.255379, -0.272731, 0.376119, -0.348133, -0.127186, -0.43856, -0.380761, 0.296654, -0.46611, -0.305222, 0.157039, 0.144219, 0.148119, 0.172829, 0.164418, 0.148466, 0.150879, 0.176334, 0.179551, 0.148987, 0.155872, 0.174598]"
CC(C)(O)C[C@@H]1CO1,"[84.2349256329904, None, 98.2823421069441, 83.8308098370119, None, None, None, None, None, None, None, None, None, None, 106.06910128801, 98.1022470240064, None, None, 103.539612509011, None]","[-0.462121, 0.190144, -0.411939, -0.471024, -0.374395, 0.006802, -0.053034, -0.360352, 0.15751, 0.1454, 0.152671, 0.14351, 0.133732, 0.154075, 0.333723, 0.14979, 0.166837, 0.163187, 0.11446, 0.121022]"
CCc1[nH]c(C)cc1C,"[73.4267106169911, 107.985513773915, None, None, 110.087041415031, None, None, 108.239027409989, None, 99.5750106469977, None, None, 82.6272475750187, None, None, 85.900962027993, None, None, 117.240016506021, 88.611173398999, None, None]","[-0.371469, -0.402392, 0.134545, -0.335432, 0.196624, -0.491485, -0.267384, 0.080416, -0.483345, 0.144062, 0.130666, 0.134779, 0.136979, 0.15421, 0.233471, 0.149034, 0.148438, 0.149364, 0.128969, 0.148476, 0.129417, 0.152057]"
CC(C)COC(C)(C)C,"[89.2870005919692, None, 83.2622866830205, 85.6154454329648, 84.2192379079943, 84.7149700180268, None, None, None, None, None, 96.4161303410188, None, None, None, 93.0890776230007, None, 100.122826004006, None, None, None, None, None, None, None, None]","[-0.433627, -0.083629, -0.443832, -0.145579, -0.294413, 0.098593, -0.39718, -0.460092, -0.426816, 0.129656, 0.157803, 0.141533, 0.127651, 0.146565, 0.140458, 0.138031, 0.135098, 0.135065, 0.148909, 0.14615, 0.131277, 0.151315, 0.162468, 0.151423, 0.155962, 0.138377, 0.148838]"
CCNC(C)(C)C(C)(C)C,"[81.1783292940029, None, 78.4292123650238, 78.299318001995, None, 71.5184557479936, 82.2444670849507, None, None, 100.442855594018, None, None, 89.1709114270126, None, 93.2792128499844, None, None, None, None, None, None, 99.5116322380151, None, None, None, None, None, None, None, None]","[-0.446821, -0.144863, -0.364217, 0.087543, -0.452025, -0.528083, 0.105148, -0.496849, -0.468386, -0.533877, 0.146946, 0.137363, 0.132472, 0.113351, 0.139885, 0.216782, 0.147012, 0.16094, 0.145383, 0.162751, 0.182261, 0.151739, 0.145588, 0.171951, 0.156793, 0.151909, 0.160115, 0.147124, 0.170785, 0.151438, 0.149841]"
C#COC=C,"[None, 92.2601382339891, 65.4918593119961, None, 124.695450934996, 111.274288442994, None, None]","[-0.361911, 0.207382, -0.228335, 0.084883, -0.354808, 0.204308, 0.150126, 0.145158, 0.153197]"
CNCCNCCN,"[81.0716527640225, 82.4389948749946, 74.5154387320246, 82.0009935930303, 84.4821641790082, 75.1849908350463, 87.7194831100388, 91.5228151590315, None, None, 92.274570941024, 89.3754793610312, None, 90.0757794050466, None, 91.7411882910508, 90.2219890020341, None, 90.4133792470146, None, 99.627721403043, None]","[-0.329087, -0.362927, -0.168417, -0.163561, -0.384515, -0.188565, -0.177603, -0.52459, 0.140914, 0.124775, 0.139057, 0.20568, 0.127105, 0.123501, 0.125007, 0.129252, 0.210838, 0.11631, 0.134373, 0.136327, 0.134744, 0.217119, 0.234265]"
COCc1nccc(=O)[nH]1,"[85.1906218400387, 78.1895039270226, 99.0184101640119, None, None, None, None, None, None, None, 96.767535381059, None, None, 82.9472771650667, None, 107.297763910082, 115.69006927601, 109.809682437018]","[-0.250914, -0.333221, -0.038687, 0.231608, -0.309064, -0.029665, -0.230824, 0.2753, -0.361751, -0.250343, 0.149967, 0.136538, 0.136513, 0.148777, 0.148834, 0.150506, 0.155217, 0.27121]"
N#CC1=C2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8920315090378, None, 97.6542055980319, None, 99.7049050100265, None, None, 93.4379726270116, None]","[0.032401, -0.269061, 0.069865, 0.039244, -0.334831, -0.270529, -0.280876, -0.333749, -0.069755, -0.267824, 0.166017, 0.163045, 0.151898, 0.156497, 0.151749, 0.15076, 0.147629, 0.15714, 0.145976, 0.149427, 0.144977]"
NOCc1ccccn1,"[55.1988291850338, 47.226327340009, None, None, None, None, None, None, None, 82.9020965170381, None, 83.2679342640419, None, 112.696223837007, 110.223210868009, 112.504833592027, 105.91598909204]","[-0.403757, -0.285519, -0.049052, 0.143453, -0.182494, -0.098198, -0.142202, -0.083216, -0.250067, 0.247394, 0.247379, 0.134983, 0.1349, 0.156603, 0.148533, 0.140569, 0.140693]"
O[C@H]1CC[C@H]1O,"[None, None, None, None, None, None, 100.948627848025, None, 99.6189362770295, None, 99.9050803810204, None, None, 100.927292542008]","[-0.504384, 0.039849, -0.301986, -0.229257, 0.023803, -0.469383, 0.32249, 0.116985, 0.135144, 0.140398, 0.137772, 0.131025, 0.128149, 0.329394]"
C[C@@H]1CNCCC(C)(C)C1,"[None, None, None, None, None, None, 83.4348516580128, None, None, None, 100.296018487997, None, None, None, 88.7034172220158, None, 93.8358133330059, 86.8522656720168, None, 96.2234850780058, None, None, None, None, None, None, None, 94.8636730750147, None]","[-0.445827, -0.080271, -0.230776, -0.350117, -0.245738, -0.249641, -0.021426, -0.443863, -0.435801, -0.364816, 0.14611, 0.143336, 0.144413, 0.137304, 0.13102, 0.144415, 0.205282, 0.149833, 0.136386, 0.148815, 0.160249, 0.144842, 0.149309, 0.147488, 0.14981, 0.144425, 0.146691, 0.173745, 0.164802]"
N#CCCNCCCN,"[None, None, 75.5112955150072, 83.5741586560535, None, 81.6025253780019, 81.0603576020153, 85.4635882550272, 91.8127243170129, None, 90.9919425450163, None, 92.6322510710483, 90.8902860870233, None, 96.6771740850374, None, 90.0858195490212, None, 97.7332717320106, None]","[0.028425, -0.214334, -0.216301, -0.186067, -0.363305, -0.180586, -0.260214, -0.151621, -0.551925, 0.17904, 0.167321, 0.142355, 0.15436, 0.209856, 0.123883, 0.136658, 0.139506, 0.13931, 0.1199, 0.127533, 0.228582, 0.227623]"
OC[C@H]1CCC[C@H]1CO,"[98.3237577010179, None, None, None, None, None, None, 98.4624371900244, None, 104.048522308046, 91.404843467044, None, None, 96.0371149050483, None, 94.6365148170175, None, 94.5455260120332, None, None, 91.3973133590273, None, 104.03283458305]","[-0.48645, -0.080189, -0.148847, -0.319188, -0.284821, -0.327266, -0.094173, -0.139, -0.513416, 0.338288, 0.131388, 0.119636, 0.139947, 0.14686, 0.148599, 0.139677, 0.149131, 0.150919, 0.154602, 0.166138, 0.130758, 0.153094, 0.324314]"
C1=COC2=CN=CNC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 111.423008076011, 106.970831721016, 58.2240500740291, 113.983244796004]","[-0.19312, -0.029009, -0.260123, 0.206033, -0.141071, -0.246326, 0.055218, -0.332519, 0.151822, -0.199984, 0.146574, 0.149776, 0.155649, 0.153039, 0.240978, 0.143063]"
CCOc1cc(CC)co1,"[88.8270364950247, 48.3865914810045, 107.899545041025, None, None, 107.767140642003, None, None, None, None, 101.595589626997, None, None, 94.4394769910156, None, 117.305277442034, 87.4302014610558, None, 100.235150115043, None, None, 118.306781806038]","[-0.404273, -0.099668, -0.278865, 0.348448, -0.287115, 0.082087, -0.306796, -0.403299, -0.096756, -0.252902, 0.144944, 0.144961, 0.137439, 0.134588, 0.134382, 0.158019, 0.145361, 0.131965, 0.14066, 0.13931, 0.13647, 0.151041]"
CCC(N)=C(C#N)C#N,"[None, 105.99631024398, 117.268881920019, None, None, None, None, None, 101.296267834004, None, None, 87.2024156940245, None, 98.7165783350249, None]","[-0.403051, -0.358323, 0.289899, -0.472529, 0.040404, -0.24544, 0.02446, -0.244873, 0.017218, 0.15356, 0.177854, 0.142377, 0.190411, 0.142077, 0.266045, 0.279912]"
CON(C(C)=O)C(C)=O,"[None, 64.6384470720284, 78.3877967710213, 90.1209600530038, None, None, None, None, 97.8857564190536, None, None, 96.9331977569974, None, None, None, None, None]","[-0.238529, -0.240942, -0.042975, 0.326048, -0.450568, -0.342155, 0.324649, -0.448713, -0.323263, 0.150426, 0.172097, 0.126395, 0.163398, 0.176396, 0.151824, 0.171529, 0.155564, 0.16882]"
CC(=O)OC[C@H](C)C(=O)O,"[95.3782304550353, None, 102.779699109968, 94.3622933840321, None, None, None, None, 111.453128507971, 97.2312645319939, None, None, 98.1907257929971, None, None, 102.452766921009, None, None, 112.892634154046]","[-0.447732, 0.376845, -0.341247, -0.276736, -0.131088, -0.196942, -0.427386, 0.341239, -0.321425, -0.408163, 0.159618, 0.161465, 0.157022, 0.171046, 0.185919, 0.192127, 0.152262, 0.167652, 0.14844, 0.337087]"
CC(C)(/C=N/O)CO,"[75.6217370990137, None, 99.9709688260324, None, 64.1878956100245, 70.6882613410208, 98.5709962470001, None, None, None, None, None, None, 103.458036339039, 84.2449657770363, 94.7714292520335, None, 104.566844742022]","[-0.436682, -0.059842, -0.41021, -0.024264, -0.138004, -0.377167, -0.094531, -0.480065, 0.152426, 0.155728, 0.156769, 0.167131, 0.145391, 0.147863, 0.145984, 0.331344, 0.139372, 0.146826, 0.331932]"
C#CC(C)(C)OO,"[None, 119.569957422988, 79.475897376985, None, 59.0893849850202, None, None, None, None, None, None, None, None, 85.043784734017]","[-0.13492, -0.197193, 0.140142, -0.398853, -0.407492, -0.173336, -0.315142, 0.212361, 0.156508, 0.145346, 0.166984, 0.160185, 0.149067, 0.162447, 0.333894]"
C1COC(C2=NCCO2)=N1,"[None, None, None, 116.212156764012, None, None, None, None, None, None, None, 81.423057804027, None, 94.006495781003, None, None, None, None, None]","[-0.168724, -0.091713, -0.264849, 0.213967, 0.21397, -0.218241, -0.168721, -0.091713, -0.264851, -0.218244, 0.137599, 0.13765, 0.127206, 0.127105, 0.137673, 0.137575, 0.127242, 0.127069]"
C1=NCC2=NN=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 103.122319023995, 63.9601098429932, None, 112.493538430019]","[-0.086685, -0.157953, -0.191394, -0.006077, -0.111862, -0.026219, -0.101687, 0.096351, -0.135929, 0.157956, 0.192445, 0.192435, 0.178618]"
c1cc(C2OCCO2)c[nH]1,"[None, None, 104.246187643046, None, None, None, None, None, None, None, None, 117.849327745016, 118.224578127032, 86.7945348440199, None, None, None, None, None, 96.3207489730099]","[-0.04076, -0.278386, -0.101681, 0.31227, -0.341777, -0.111083, -0.113275, -0.326524, -0.110504, -0.263224, 0.157966, 0.14625, 0.133824, 0.124392, 0.12426, 0.134709, 0.13499, 0.176391, 0.242163]"
CC(C)(C)C1=CC(=O)OC1,"[72.0919989739723, None, None, 103.633738859023, None, None, None, None, None, None, 100.781082944985, None, None, None, None, None, None, None, None, 117.093179399999, 80.1780799479957, None]","[-0.492233, 0.02011, -0.447851, -0.445803, 0.027812, -0.242824, 0.305361, -0.296717, -0.250946, -0.1078, 0.168284, 0.156536, 0.168697, 0.158961, 0.167151, 0.14989, 0.14929, 0.166945, 0.158887, 0.177708, 0.154046, 0.154497]"
CCc1nc(C)cc(N)n1,"[81.6972792370124, 98.8502377519728, None, None, 99.9797539520103, None, None, None, None, None, 100.833793700994, None, None, 88.2095676390142, None, 92.4885515099831, None, None, 113.681412967017, None, None]","[-0.43835, -0.277853, 0.243651, -0.297118, 0.175806, -0.45039, -0.297671, 0.380527, -0.529412, -0.317346, 0.147874, 0.136446, 0.148849, 0.140819, 0.137418, 0.156552, 0.156718, 0.12849, 0.149903, 0.248208, 0.256881]"
C#Cc1ncn(C)c1C#C,"[None, 142.841128687982, None, None, None, 81.5799350539876, None, None, None, None, 126.347054622999, 115.616650723017, 94.2926398849939, None, None, 121.148770066997]","[-0.303201, -0.012543, 0.101193, -0.267452, 0.011251, -0.083662, -0.344921, 0.141268, -0.021041, -0.309759, 0.206941, 0.169888, 0.176615, 0.176618, 0.147418, 0.211387]"
C=C(CO)CCCCCC,"[None, 94.2041611160033, 82.7050586910006, 98.6895954479503, 75.773594276987, 87.6347693949673, 86.8152426410032, 87.465341964967, 89.2098169849857, 110.201248052993, None, 81.0735352910177, None, 102.761501349014, 85.5056313579924, None, 96.2937660860067, None, 95.5093798359895, None, 97.2990355040012, None, 97.0179114719976, None, 100.082665428, None, None]","[-0.278053, -0.030676, -0.087478, -0.464841, -0.264828, -0.299305, -0.294374, -0.275952, -0.234294, -0.426229, 0.123556, 0.116742, 0.120097, 0.151719, 0.314652, 0.145464, 0.14411, 0.151026, 0.164815, 0.140336, 0.142545, 0.138287, 0.134213, 0.129241, 0.127992, 0.134956, 0.140298, 0.135982]"
CC1(C)C=C(C(=O)O)C1,"[74.3805242969728, None, None, None, 107.072488178973, None, None, None, None, None, None, None, None, None, None, 111.105488521993, 112.470320596971, 92.0587078449982, None]","[-0.442509, 0.088924, -0.442536, -0.162007, 0.01331, 0.281057, -0.318456, -0.407023, -0.28864, 0.151203, 0.148976, 0.146882, 0.148981, 0.146875, 0.151226, 0.149966, 0.337121, 0.148325, 0.148325]"
C#C[C@H](C=C)OC(C)=O,"[None, None, None, None, None, 102.063711340992, 94.8981860699632, None, 131.704726464991, None, 108.170628929019, 110.101474121995, None, 97.3793566560124, None, None]","[-0.149583, -0.033487, -0.091791, -0.079147, -0.282557, -0.264134, 0.378217, -0.452431, -0.325915, 0.211048, 0.182746, 0.155, 0.138184, 0.133322, 0.159832, 0.158064, 0.162633]"
CN(C)Cc1ccncc1,"[80.1943951820258, None, 70.2100994829796, 93.8941716700369, None, None, None, None, None, None, 91.9551688600456, None, None, None, None, None, 81.7945431319452, None, 112.113267976016, 105.894026277059, None, None]","[-0.348618, -0.201903, -0.34913, -0.257127, 0.066705, -0.174231, -0.04835, -0.220931, -0.06958, -0.157269, 0.131155, 0.143495, 0.142829, 0.167198, 0.133478, 0.145232, 0.150189, 0.160881, 0.16668, 0.140576, 0.139943, 0.138779]"
C=C(C)/C=C/CCC(=C)C,"[None, 99.6214463129518, 112.474713159996, None, 99.4695891349785, 58.3169214060087, 97.0229315439849, None, 98.776191690017, 110.986889321007, None, 90.880245943013, None, None, 107.886367351987, 106.431801489986, 79.3911836619849, None, 86.5021156500091, None, 110.826874526018, None, 88.5201845940147, None, None]","[-0.321781, 0.149523, -0.523287, -0.115525, -0.157441, -0.367269, -0.269309, 0.043253, -0.29793, -0.454769, 0.120341, 0.119825, 0.136831, 0.165435, 0.161843, 0.124667, 0.169091, 0.143011, 0.174488, 0.15505, 0.151014, 0.125329, 0.117716, 0.155835, 0.154554, 0.139504]"
CCOC(=O)CC1CCC1,"[90.0331087930116, 93.8107129729979, None, None, None, 86.0597218049846, None, None, None, None, 101.453145084036, None, None, 96.0653528100127, None, 91.8422172400098, None, 97.7320167140494, None, None, 98.6174319129898, None, None, None]","[-0.402924, -0.100414, -0.270629, 0.389528, -0.340041, -0.379209, -0.122913, -0.243243, -0.246289, -0.268307, 0.137919, 0.14271, 0.142582, 0.140357, 0.140259, 0.163846, 0.171076, 0.150058, 0.128438, 0.129132, 0.137137, 0.124673, 0.129749, 0.146507]"
CCCC1OCCCCO1,"[89.325906149978, 88.958185875979, 90.4114967199837, None, None, None, None, None, None, None, None, None, None, 97.2124392620058, None, 98.2076685360256, None, 94.186590864012, None, None, None, None, None, None, None, None]","[-0.426734, -0.241302, -0.296655, 0.173898, -0.322223, -0.131262, -0.265574, -0.261135, -0.14709, -0.308837, 0.136397, 0.134596, 0.141504, 0.12792, 0.143572, 0.140746, 0.151264, 0.118364, 0.145813, 0.139672, 0.143614, 0.136865, 0.143613, 0.136465, 0.148288, 0.13822]"
C[C@@H]1CCCN(C)N1C,"[None, None, None, None, None, 60.7547938709888, None, 59.2431246900245, None, 99.2317632240083, None, None, None, 98.8188623020163, None, 98.70214562799, None, 92.6284860170222, None, 92.069375498007, None, None, 92.3843850159964, None, None]","[-0.491958, -0.06787, -0.277633, -0.226235, -0.254035, -0.111023, -0.394269, -0.098202, -0.406606, 0.150929, 0.141912, 0.16501, 0.132138, 0.1403, 0.142037, 0.137213, 0.133314, 0.131809, 0.141801, 0.152366, 0.139105, 0.154835, 0.153015, 0.155873, 0.156177]"
C=C(C)c1cnccn1,"[None, None, 108.639378152012, None, None, None, None, None, None, 109.165858203039, None, 88.9782661640353, None, None, 105.007983569014, 107.101353593043, 105.89151624103]","[-0.278011, 0.043326, -0.522401, 0.218645, -0.122157, -0.186054, -0.060504, -0.068798, -0.233561, 0.154093, 0.12005, 0.16806, 0.168032, 0.141554, 0.166325, 0.147292, 0.144109]"
CC1CCN(CCO)CC1,"[88.9456356960463, None, None, None, 83.7900217520079, 80.5068946640216, 97.0480319040285, None, None, None, 100.563337322035, None, None, 95.6166838750397, None, None, None, None, 91.2900093200129, None, 91.6376493060269, None, 105.921009164027, None, None, None, None]","[-0.429557, -0.104623, -0.281665, -0.245493, -0.240183, -0.238192, -0.050619, -0.482299, -0.235262, -0.290367, 0.142652, 0.142766, 0.142773, 0.132119, 0.145093, 0.14396, 0.152582, 0.142821, 0.147551, 0.138691, 0.125504, 0.116384, 0.323234, 0.154705, 0.153525, 0.148266, 0.145633]"
CON=C1CCC(C)CC1,"[63.9927403109822, 52.6260422850019, None, None, None, None, 88.8464892740113, None, None, None, 96.2247400960383, None, None, None, None, None, None, 95.7164578060375, 100.414617688982, None, None, None, None, None, None]","[-0.217699, -0.233942, -0.07674, 0.135671, -0.327701, -0.292096, -0.124857, -0.42873, -0.303745, -0.341258, 0.129108, 0.130171, 0.130704, 0.153012, 0.156968, 0.144582, 0.158459, 0.133637, 0.143884, 0.143771, 0.142137, 0.146142, 0.162154, 0.176103, 0.160265]"
C[C@@H]1C[C@@H]1C=O,"[None, None, None, None, None, None, 97.6008673330239, None, None, None, 108.041989584023, None, None, 87.2049257300181]","[-0.424623, -0.10086, -0.284766, -0.099983, 0.096867, -0.280553, 0.158899, 0.149718, 0.123984, 0.141296, 0.149343, 0.14765, 0.143143, 0.079886]"
CCCN(CC(C)=O)N=O,"[91.0063752520156, 79.4526795439723, 70.8206657399718, 62.343019149974, 72.5268627110158, 84.5606028040242, None, 44.6573054939676, None, 100.798653196976, None, None, 97.7288791690217, None, 87.2626565579081, None, 84.3165018030341, None, 94.23992912902, None, None]","[-0.481756, -0.206912, -0.257595, 0.015584, -0.302678, 0.271165, -0.481404, -0.275604, 0.070649, -0.368794, 0.156101, 0.139894, 0.16896, 0.162467, 0.140768, 0.160768, 0.19141, 0.20622, 0.177468, 0.163907, 0.194049, 0.155336]"
C/C=C/C/C=C/C,"[101.437457359004, None, 85.781735317973, None, None, None, 86.7499817050253, None, None, 106.992167026998, 107.288351274999, 73.9814285730174, None, None, None, None, None, None]","[-0.427215, -0.085812, -0.132699, -0.34853, -0.132673, -0.08583, -0.427195, 0.133204, 0.143049, 0.142294, 0.122107, 0.132094, 0.147235, 0.147229, 0.132102, 0.122113, 0.143039, 0.133194, 0.142294]"
CCO[C@@H]1CCCC(=O)N1,"[86.747471668996, 84.7814859719659, None, None, None, None, None, None, None, None, 101.40670941801, None, None, 93.4969584730053, None, None, 98.2453190760019, None, 97.4000644529958, None, 93.0476620289983, None, 105.432179653013]","[-0.410811, -0.089098, -0.288848, 0.087791, -0.298838, -0.299036, -0.29807, 0.286338, -0.368907, -0.320247, 0.142149, 0.132807, 0.146919, 0.114478, 0.124425, 0.136653, 0.156381, 0.168754, 0.158181, 0.150946, 0.163032, 0.1641, 0.240902]"
CCO[C@@H]1CCC(=O)N1,"[88.2214903099841, 87.3674505609645, None, None, None, None, None, None, None, None, None, None, 94.2254964220208, None, None, 99.1790524679987, None, 95.5294601240102, None, 113.412211606019]","[-0.416055, -0.097699, -0.290744, 0.125463, -0.283981, -0.287067, 0.270946, -0.339961, -0.339893, 0.141915, 0.133271, 0.146468, 0.119158, 0.112951, 0.14139, 0.154475, 0.146948, 0.155333, 0.16052, 0.24656]"
COCC1C=CC=C1,"[84.422550824016, None, 67.5444412509681, None, None, None, None, None, 95.4441189000116, None, None, 94.1389001800254, None, 78.6394278800281, None, None, None, None]","[-0.246354, -0.308109, -0.10791, -0.050569, -0.209324, -0.124836, -0.117566, -0.236713, 0.1267, 0.14047, 0.124296, 0.125134, 0.139506, 0.152713, 0.15807, 0.140614, 0.141872, 0.152007]"
Cc1cnn2ccccc12,"[110.941081164015, None, None, None, None, None, None, None, None, None, None, 88.7931510090389, None, None, 115.197474711041, 115.872674395013, 113.864018086019, 111.866029430034, 112.829883254026]","[-0.49907, 0.031318, -0.090475, -0.296325, 0.142667, -0.061498, -0.190597, -0.098812, -0.231596, 0.0753, 0.155781, 0.144195, 0.155726, 0.139602, 0.172123, 0.150307, 0.147128, 0.154225]"
C/C=C(\C)CN(C)C,"[100.793005616026, None, 99.7099250819781, 89.8028129900223, None, 80.4830493220104, None, 85.3763645039977, None, None, 106.209035795013, 87.4760096180114, None, None, 83.0947417800155, None, 91.4826545830258, None, None, None, None, None]","[-0.437114, -0.068309, -0.029062, -0.415973, -0.277461, -0.188796, -0.354133, -0.349448, 0.146363, 0.145414, 0.125392, 0.131142, 0.120819, 0.163041, 0.145713, 0.144169, 0.156292, 0.142989, 0.129294, 0.161915, 0.12898, 0.139913, 0.138862]"
CCCN(CCCO)N=O,"[91.012022833037, 80.4014731520024, 70.2954407070138, 70.0055315489967, 80.8846550820309, None, 97.5481565770143, 43.6087379550111, None, 100.658718690044, None, None, 98.3996862900402, None, 88.7818558470318, None, 88.2139602020388, None, 100.584672628017, None, 96.1594791600247, None, None]","[-0.473826, -0.205504, -0.25746, 0.030154, -0.268614, -0.254737, -0.135036, -0.478551, 0.052897, -0.380042, 0.152151, 0.130476, 0.166406, 0.158016, 0.135013, 0.196945, 0.155257, 0.187359, 0.173287, 0.142127, 0.177366, 0.136618, 0.140401, 0.319298]"
C#CC#C[C@]1(C)O[C@@H]1C,"[None, 162.105654987997, None, None, None, None, None, None, None, 128.636207455034, 99.647801691028, None, None, None, 98.7002631010304, None, None]","[-0.251661, -0.017818, 0.193515, -0.098538, 0.010321, -0.434855, -0.315068, 0.112394, -0.438395, 0.210443, 0.146677, 0.152562, 0.159442, 0.120112, 0.143538, 0.14975, 0.157582]"
CC(=O)COCCO,"[85.2885132440055, None, 79.7557663909918, 79.4570721070326, 87.4578118570217, 85.8739791410255, 97.8920315090378, 94.8561429670337, None, None, 83.2353037960173, None, 96.6570937970168, None, 94.7055408070215, None, 105.997565262048]","[-0.476069, 0.226588, -0.280907, -0.147422, -0.32455, -0.182898, -0.055383, -0.467524, 0.174746, 0.161154, 0.165621, 0.158684, 0.158266, 0.169958, 0.134427, 0.127944, 0.131624, 0.325742]"
COCC[C@H](C)O,"[86.4807803439916, 86.9081139729828, 88.9644609659988, None, None, None, 96.0302123059944, None, None, 94.2656569979907, None, 99.5430076880072, None, None, 101.414239525991, None, None, 107.737647719006]","[-0.238988, -0.350884, -0.084201, -0.320201, 0.075643, -0.412302, -0.480726, 0.130053, 0.130211, 0.143973, 0.129396, 0.136647, 0.134527, 0.160183, 0.099294, 0.128253, 0.148645, 0.136935, 0.333543]"
C#CCC/C=C\CC,"[None, 124.977202476033, 63.6049397490339, 99.369187695018, None, 98.1355050010295, 74.5499517270088, 131.507688639025, 88.4844165810337, None, 84.3478772530262, None, 105.331150704018, 105.848845629031, 85.5037488310328, None, 100.444738121049, None, None]","[-0.108623, -0.094724, -0.341323, -0.333703, -0.144203, -0.1277, -0.288234, -0.397301, 0.204831, 0.163678, 0.165497, 0.163429, 0.160272, 0.143519, 0.142018, 0.142191, 0.134285, 0.138079, 0.13865, 0.139363]"
C=C1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 111.212165052009, None, 73.567900142027, None, 107.986141283021, 119.337151584005]","[-0.267433, -0.009931, -0.176208, -0.353234, 0.37782, -0.361525, -0.330392, 0.309297, -0.32809, 0.138302, 0.16942, 0.149491, 0.16386, 0.253863, 0.264758]"
C[C@H](O)c1nccn1C,"[None, None, None, None, None, None, None, 80.7334254130204, None, 101.179551160013, None, None, None, 105.511245786991, 115.942327894015, 118.896640266012, 93.953157515995, None, None]","[-0.360627, -0.04577, -0.478438, 0.267602, -0.379183, -0.138329, -0.121014, -0.078538, -0.380986, 0.124537, 0.143874, 0.149785, 0.138199, 0.342289, 0.143767, 0.159659, 0.162332, 0.181996, 0.168844]"
CCOC(=O)CCCNC,"[90.013028504991, 94.3114651549821, 100.947372829993, None, 94.3120926640162, 86.0289738640622, 81.7449699210347, 83.884775611054, 81.8516464510507, 101.429927251023, None, None, 96.0421349769999, None, 93.144925923931, None, 97.2149492980351, None, 88.7837383739914, None, 92.388777579021, 91.5215601410346, None, None]","[-0.402384, -0.099218, -0.268484, 0.351403, -0.35366, -0.277733, -0.299314, -0.223098, -0.375146, -0.321273, 0.136798, 0.141968, 0.143724, 0.139754, 0.138853, 0.178067, 0.164372, 0.162893, 0.147328, 0.123949, 0.181255, 0.207188, 0.137263, 0.122622, 0.142873]"
CNCC[C@H](C)O,"[83.5854538179893, 85.5846974920068, 85.2182322360046, None, None, None, 93.0269542320149, None, None, 93.6293628720277, 90.7654117960176, None, 99.4752367159999, None, None, 101.309445523006, None, None, 106.76751880503]","[-0.318342, -0.444542, -0.169147, -0.317441, 0.075565, -0.412654, -0.487169, 0.129236, 0.14673, 0.145236, 0.231682, 0.154036, 0.131378, 0.150274, 0.139949, 0.09725, 0.126983, 0.134354, 0.148021, 0.338602]"
O=C(CO)C1CC1,"[None, 84.2537509029785, 92.0336074849903, 99.3484798979989, None, None, None, 79.1357874990233, None, 106.65833223902, 104.141393640026, None, None, None, None]","[-0.362465, 0.239125, -0.096476, -0.478114, -0.206595, -0.237806, -0.237767, 0.138913, 0.139005, 0.337182, 0.149524, 0.145265, 0.162455, 0.145273, 0.162479]"
C#CC#CCOC,"[None, None, None, None, 67.8763935119861, 84.9910739780074, None, 77.241965337025, None, 95.9316933930291, None, None]","[-0.241905, -0.00212, 0.183331, -0.160524, -0.153639, -0.282712, -0.246743, 0.208964, 0.145463, 0.145461, 0.127982, 0.14848, 0.127963]"
CC[C@H](C)C[C@H](C)C(=O)O,"[88.3269118220033, None, None, None, None, None, None, None, 110.700117707982, 99.0152726190198, None, None, 96.0113870360062, None, None, 98.9550317549935, None, None, 97.3711990389973, None, None, 100.820616011992, None, None, 112.400667098004]","[-0.452677, -0.249513, -0.119423, -0.464971, -0.347745, -0.162988, -0.439907, 0.324752, -0.321381, -0.405855, 0.143072, 0.144923, 0.151417, 0.135854, 0.135912, 0.168917, 0.150385, 0.146107, 0.155278, 0.159796, 0.175129, 0.170553, 0.148637, 0.162179, 0.157981, 0.333567]"
C1CN[C@@H]2N[C@@H]2C1,"[None, None, None, None, None, None, None, None, 98.4222766140188, None, 89.9709854020258, None, 93.0407594300157, None, 92.6058956930079, None, 94.1520778690278, None]","[-0.318718, -0.172657, -0.382673, 0.036089, -0.353682, -0.057765, -0.268204, 0.150878, 0.143295, 0.133367, 0.136836, 0.214464, 0.116404, 0.210413, 0.1226, 0.139452, 0.149901]"
COC[C@H](CO)C(=O)OC,"[87.6761849890054, 87.3241524399668, None, None, 97.6774234310089, None, None, 101.105505097986, 93.3645540739829, 95.1655049040017, None, None, 94.898813579033, None, None, 93.6958788260025, None, 104.979118155051, 98.0344760520349, None, None]","[-0.237507, -0.35682, -0.084529, -0.194329, -0.067, -0.474272, 0.347569, -0.335711, -0.272419, -0.256713, 0.13258, 0.144039, 0.133108, 0.159539, 0.142471, 0.16717, 0.14288, 0.120589, 0.337056, 0.147787, 0.152282, 0.152231]"
CC[C@H](O)C[C@H](O)CO,"[90.7039159140301, None, None, None, None, None, None, 98.5233055630135, 98.7360311140114, None, None, 98.6720251960303, None, None, 104.549901999029, 98.2835971250123, None, None, 105.536973656034, 93.3814968170115, None, 105.839432994019]","[-0.428569, -0.238222, 0.078611, -0.490297, -0.39188, 0.120909, -0.525159, -0.123187, -0.494149, 0.162802, 0.126204, 0.134653, 0.13195, 0.123213, 0.114469, 0.34174, 0.143486, 0.165272, 0.131598, 0.33558, 0.136968, 0.119413, 0.324594]"
CCNCCN=C(N)N,"[82.7916549329603, 82.206189035976, 85.3525191619866, 72.1258844599938, 84.2725761730023, None, None, None, 100.211932281995, None, None, 89.9791430190052, None, 92.4364682630076, 90.9806473830092, None, 86.3257856210262, None, 98.6011166789954, None, None, None]","[-0.423848, -0.135748, -0.374533, -0.155663, -0.219184, -0.338593, 0.406926, -0.567306, -0.550987, 0.130933, 0.12967, 0.140005, 0.121998, 0.106947, 0.218395, 0.120387, 0.122572, 0.139753, 0.123084, 0.259056, 0.250612, 0.252184, 0.243339]"
N=C(N)N1CCCCCC1,"[None, 100.730254716042, 95.021177834045, None, None, None, None, None, None, None, 99.827896774037, 100.275310691049, None, 95.7779536880249, None, 98.8094496670401, None, 96.6627413780382, None, None, None, None, None, None, None]","[-0.450926, 0.29085, -0.541248, -0.131991, -0.320048, -0.232279, -0.305291, -0.262694, -0.276309, -0.374225, 0.202361, 0.242317, 0.255625, 0.171065, 0.149796, 0.156538, 0.142948, 0.180118, 0.14471, 0.144305, 0.147594, 0.170417, 0.143183, 0.183139, 0.170047]"
COC1=N[C@H](C)C=NN1,"[75.9229414190379, 104.679796362022, None, None, None, None, None, None, None, 98.5038527840269, None, None, None, 101.504600822013, None, None, 105.742169099015, 95.147307143012]","[-0.238029, -0.300068, 0.382359, -0.331904, -0.038726, -0.423481, -0.10545, -0.111648, -0.244817, 0.145793, 0.149143, 0.144008, 0.130927, 0.138747, 0.151033, 0.151973, 0.150869, 0.24927]"
CN(C)c1c(N(C)C)c1=O,"[73.8402390480171, None, 87.1980231310356, None, None, None, None, None, None, None, 91.0107678150045, None, None, None, None, None, None, None, None, None, None, None]","[-0.330608, -0.176933, -0.387901, 0.051774, 0.051616, -0.176871, -0.388054, -0.330621, 0.167824, -0.374972, 0.142678, 0.179597, 0.143712, 0.152204, 0.163023, 0.166134, 0.166157, 0.152225, 0.16303, 0.179594, 0.143711, 0.14268]"
C1=C[C@H]2C[C@H]2C=CO1,"[None, None, None, None, None, None, None, None, None, 108.029439404019, 106.830897214048, None, 109.121305064044, None, None, 106.840937358023, 108.041362075024]","[0.014866, -0.23757, -0.082913, -0.250353, -0.082967, -0.237519, 0.014872, -0.254044, 0.137883, 0.141341, 0.13572, 0.135916, 0.149818, 0.135724, 0.14134, 0.137887]"
CC(C)(O)/C=C/CO,"[71.1676782169875, None, 81.8961995899739, 94.8912834710163, None, 96.2454478930217, 81.3075961479975, None, None, None, None, None, None, 104.732507117996, 107.690584544018, 106.974596775007, 80.2433408840093, None, 103.239663207019]","[-0.504578, 0.196761, -0.399069, -0.45029, -0.237691, -0.178837, -0.05483, -0.461197, 0.15076, 0.156878, 0.162621, 0.147949, 0.152247, 0.136418, 0.314786, 0.160387, 0.156587, 0.124588, 0.116174, 0.310336]"
Cn1ccc(=O)c(O)c1,"[72.3919482759641, None, None, None, None, None, 121.103589419004, None, None, 92.2337828560199, None, None, 111.397280207005, 115.101465834034, 90.2916425010009, 114.366025285965]","[-0.336625, -0.05604, -0.005846, -0.30673, 0.286898, -0.451596, 0.06994, -0.440052, -0.091211, 0.146705, 0.169779, 0.169869, 0.161658, 0.152568, 0.356329, 0.174356]"
C[C@@H]1CN(C)CCCC1=O,"[None, None, None, 80.1360368450305, None, None, None, None, None, None, 100.78108294502, None, None, None, 90.00549839701, None, 89.8687014350343, None, None, 90.2778373030358, None, 96.4500158270402, None, 89.1978943140158, None]","[-0.438621, -0.098216, -0.297187, -0.171766, -0.355185, -0.24887, -0.271024, -0.338278, 0.215291, -0.294944, 0.153923, 0.143017, 0.15684, 0.149375, 0.150431, 0.17404, 0.140894, 0.140695, 0.138565, 0.141674, 0.158414, 0.151116, 0.158974, 0.17385, 0.166993]"
O=C(O)[C@@H]1CCCC1=O,"[None, 111.891129790007, None, None, None, None, None, None, None, 111.962665816004, None, 98.187588248005, None, 97.4659528980078, None, 89.6227179070133, None]","[-0.327255, 0.318582, -0.388463, -0.142839, -0.295832, -0.297316, -0.292579, 0.180572, -0.246982, 0.336414, 0.179144, 0.157096, 0.167386, 0.143381, 0.175177, 0.164133, 0.16938]"
C[C@@H]1[C@H](O)CCN1C,"[None, None, None, None, None, None, 80.7240127780085, None, 100.274055673016, None, None, None, None, 106.315084816031, 96.9419828830109, None, 89.9622002760123, None, 91.8754752170328, None, None]","[-0.423023, -0.142028, 0.091178, -0.468005, -0.286606, -0.210864, -0.209803, -0.385468, 0.148221, 0.141369, 0.147361, 0.134147, 0.144203, 0.314487, 0.137967, 0.152246, 0.140064, 0.138894, 0.146609, 0.135178, 0.153873]"
CC[C@H](C)C(O)(CC)CC,"[86.7443341239682, None, None, None, 94.1621180130024, None, None, None, None, 99.5310850170016, None, None, 94.7839794320019, None, None, 98.0501637770309, None, None, 103.581028103014, None, None, None, None, None, None, None, None, None, None]","[-0.445867, -0.303172, -0.156485, -0.516172, 0.242963, -0.459452, -0.289794, -0.476382, -0.367335, -0.452427, 0.153282, 0.140229, 0.144315, 0.145362, 0.149714, 0.151828, 0.174867, 0.162625, 0.156948, 0.310437, 0.158428, 0.144991, 0.169966, 0.146112, 0.141001, 0.172892, 0.165382, 0.152702, 0.151402, 0.131641]"
CC(C)(C)N1C[C@]1(C)C#N,"[80.9750163779811, None, None, 78.215231796029, None, None, None, None, None, None, 98.9675819350332, None, None, None, None, None, None, None, None, 100.811203377016, None, 99.8002863780353, None, None]","[-0.403879, 0.027564, -0.438025, -0.484477, -0.201429, -0.143689, 0.087945, -0.418675, -0.252329, 0.047091, 0.143912, 0.152207, 0.144644, 0.171203, 0.157388, 0.147837, 0.192023, 0.154126, 0.154949, 0.165085, 0.134363, 0.15216, 0.155191, 0.154816]"
Cc1c[nH]c(CN)c1,"[108.38084444413, None, None, None, 103.439838578085, 74.6528632031056, None, None, 89.5631045520568, None, None, 117.821717349122, None, 82.0819422541113, None, 99.2160754991192, None, 117.38434357612]","[-0.479523, 0.055752, -0.115531, -0.282169, 0.149678, -0.184299, -0.582831, -0.273007, 0.14566, 0.132884, 0.146894, 0.148703, 0.253678, 0.136305, 0.141238, 0.24065, 0.233048, 0.132871]"
NC[C@H](O)CC(N)=O,"[88.1807022250158, None, None, None, 88.4222931900122, 101.758114458015, None, 101.470715336027, None, 91.7123228770167, None, None, 104.271288003019, 93.5484142110181, None, 114.804026568, None]","[-0.600276, -0.220478, 0.090637, -0.489598, -0.379547, 0.362848, -0.51155, -0.372722, 0.242879, 0.239366, 0.161375, 0.140724, 0.135039, 0.335677, 0.163826, 0.184543, 0.258232, 0.259026]"
CC#CC[C@H](C)C(=O)O,"[126.117386328972, None, 124.942689481013, None, None, None, None, 111.484503957999, None, None, None, 88.6262336149967, None, None, 101.618179951011, None, None, 113.427271822016]","[-0.506056, 0.024541, 0.016414, -0.397148, -0.125376, -0.44752, 0.333653, -0.320551, -0.412393, 0.162283, 0.165228, 0.165996, 0.176861, 0.186751, 0.163546, 0.149343, 0.166402, 0.162598, 0.335427]"
CCCC[C@H](O)CCCO,"[89.5831848400061, 86.6872308049697, 89.546789317991, None, None, None, 91.5968612209872, 87.454674311994, 97.9629400260014, None, None, None, 97.5243112350031, None, 96.197129700001, None, 98.9217737780062, None, None, 104.201006995018, 97.277072689021, None, 97.0009687290047, None, 92.8901572700036, None, 104.559314634005]","[-0.426188, -0.233327, -0.27779, -0.285423, 0.039563, -0.48888, -0.281166, -0.33666, -0.094414, -0.513194, 0.132138, 0.136934, 0.138144, 0.130372, 0.122983, 0.160918, 0.121562, 0.147617, 0.137891, 0.125934, 0.341871, 0.14714, 0.141963, 0.177209, 0.144016, 0.1388, 0.129125, 0.322861]"
C=C[C@H](O)[C@H](O)/C=C/C,"[None, None, None, None, None, None, None, 101.95766232001, 109.555541292018, None, 105.941089452012, None, 105.195608760004, None, 104.411850019021, 106.697865305992, 106.583031158996, 86.6834657510149, None, None]","[-0.29443, -0.118703, 0.067609, -0.473646, -0.010341, -0.48517, -0.286983, -0.027855, -0.428086, 0.125605, 0.13289, 0.149763, 0.130217, 0.327565, 0.135175, 0.323024, 0.164601, 0.134143, 0.145388, 0.149061, 0.140175]"
Cc1ncc(C=O)cc1O,"[101.426162197032, None, None, None, 100.494938841029, None, None, None, None, None, 91.493949745033, None, None, 107.057427963011, 90.6505776490221, 113.700865746039, 89.8147356610279]","[-0.443963, 0.16161, -0.224953, -0.117844, 0.028006, 0.092872, -0.285536, -0.185876, 0.186587, -0.427104, 0.157433, 0.157398, 0.158928, 0.144609, 0.094777, 0.175012, 0.328043]"
CC[C@@H]1COCN1C,"[89.1420460129785, None, None, None, None, None, 76.5441753289676, None, 99.8429569899989, None, None, 97.0448943590008, None, None, 92.842466586017, None, 90.5583338260053, None, 92.0668654620133, None, None]","[-0.437778, -0.280197, -0.116576, -0.047217, -0.325883, 0.01562, -0.192304, -0.3715, 0.146931, 0.142359, 0.146977, 0.131541, 0.154529, 0.139335, 0.124496, 0.118795, 0.123766, 0.095802, 0.147844, 0.134425, 0.149034]"
OOCc1cccnc1,"[43.9130798200274, 59.2205343660101, 101.324505739004, None, None, None, None, None, None, None, 86.4858004160146, None, 112.442710201041, 112.247554902034, 106.215310885033, None]","[-0.318766, -0.177999, -0.096335, -0.073255, -0.117675, -0.144807, -0.051465, -0.211763, -0.053736, 0.336591, 0.153093, 0.150385, 0.162912, 0.146032, 0.147322, 0.149466]"
CC1=NC(=O)CN1C,"[106.108634355017, None, None, None, None, None, 85.8281709839985, None, 95.755990873009, None, None, None, None, 90.2740722490096, None, None]","[-0.546845, 0.29431, -0.285298, 0.225031, -0.304426, -0.225824, -0.148681, -0.338707, 0.173563, 0.173474, 0.181131, 0.16189, 0.161921, 0.158251, 0.158354, 0.161856]"
C/C=C(\CC)CC(C)C,"[99.8837450749673, None, 94.7664091799749, 74.944654888011, 95.9373409740148, 72.5337653099984, 87.5720184950187, None, 84.7984287149944, None, None, 106.359010446027, 83.8345748910024, None, 99.6396440740129, None, None, None, None, 94.5241907060157, None, None, None, None, None, None]","[-0.461115, -0.108109, 0.066282, -0.362323, -0.387223, -0.398171, -0.067292, -0.447635, -0.428045, 0.147322, 0.153743, 0.137456, 0.13571, 0.134691, 0.155842, 0.138269, 0.138174, 0.141892, 0.153842, 0.169077, 0.127979, 0.137226, 0.142332, 0.159201, 0.139958, 0.141604, 0.139313]"
CCC[C@H](C)C(CC)CC,"[88.8276640040231, 86.4337171689677, None, None, None, 83.0137931189701, None, None, None, 100.098353152996, None, None, 96.2234850780058, None, 96.4826462949935, None, None, 98.8809856930021, None, None, 93.0420144480125, None, None, None, None, None, None, None, None, None, None]","[-0.429015, -0.24898, -0.353866, -0.118457, -0.465229, -0.132, -0.296211, -0.451429, -0.321269, -0.447532, 0.135418, 0.141167, 0.137313, 0.136571, 0.141535, 0.148322, 0.163033, 0.159626, 0.150938, 0.150858, 0.146798, 0.170834, 0.148585, 0.149174, 0.141226, 0.143743, 0.149462, 0.162297, 0.149638, 0.144768, 0.147877, 0.144804]"
CN[C@H](C)CC(C)=O,"[82.5099033919939, None, None, None, 83.398456135962, 84.6597492259879, None, 91.3295423870201, None, None, 94.2832272500177, None, 100.704526847, None, None, 89.8586612909884, None, 95.0789086620063, None, None]","[-0.325291, -0.35949, -0.025862, -0.483876, -0.346795, 0.268967, -0.461472, -0.304177, 0.129802, 0.132732, 0.141002, 0.207095, 0.161193, 0.137039, 0.168555, 0.14711, 0.166222, 0.177611, 0.149354, 0.158693, 0.161588]"
CC/C=C/C/C=C/CCO,"[75.6405623690018, 99.559322921966, None, 86.1111775429617, 86.162005771976, None, 101.840318136986, 73.9456605600007, 97.1904764469899, 100.418382743009, None, None, 83.4994850849923, None, 106.539733037999, 107.066840597988, 74.2085868310146, None, 107.131474025003, 106.625074261997, 85.9649679460098, None, 93.4103622310099, None, 105.430924635016]","[-0.415991, -0.254558, -0.120402, -0.133137, -0.328224, -0.154431, -0.168711, -0.306244, -0.053093, -0.469181, 0.141371, 0.139113, 0.136561, 0.137055, 0.129564, 0.130324, 0.13449, 0.153658, 0.153306, 0.157713, 0.137763, 0.151739, 0.137911, 0.119078, 0.127916, 0.316411]"
Cc1nc(N)c(N)nc1C,"[101.070364594039, None, None, None, None, None, None, None, None, None, 88.3495021460176, None, None, 84.5976258350377, None, None, None, None, None, None]","[-0.506104, 0.128751, -0.258031, 0.254153, -0.582578, 0.25446, -0.58276, -0.258108, 0.128529, -0.506189, 0.156764, 0.15387, 0.150711, 0.24714, 0.255459, 0.247137, 0.255433, 0.156717, 0.153871, 0.150775]"
C#CCNCC#CC,"[None, None, 72.1572599099859, 71.8930786210108, 116.19270398499, None, None, None, 80.1636472410321, None, 96.1996397360303, 81.0045093010137, None, None, None, None]","[-0.084092, -0.142131, -0.229347, -0.327334, -0.29768, 0.046255, -0.053466, -0.504477, 0.206163, 0.161138, 0.147381, 0.22054, 0.185917, 0.173336, 0.165706, 0.165888, 0.166203]"
CC1=NC(C)(C)COC1=O,"[99.4783742610277, None, None, 71.6809805790113, None, None, None, None, None, None, 90.9379767710099, None, None, None, None, None, None, None, None, 96.3596545310187, None]","[-0.435968, -0.001611, -0.144257, 0.007543, -0.423732, -0.396043, -0.122551, -0.223913, 0.309767, -0.2849, 0.164254, 0.156088, 0.152806, 0.149144, 0.165159, 0.159947, 0.1493, 0.159925, 0.142803, 0.15793, 0.158307]"
CC[C@H](C)C=C1CCCC1,"[90.2433243079802, None, None, None, None, None, None, None, None, None, 99.7256128070099, None, None, 97.2406771670058, None, None, 100.489918769006, None, None, 106.682805089994, 83.494465013005, None, 96.4782537320046, None, None, None, None, None]","[-0.460439, -0.22727, -0.173134, -0.422497, -0.17137, 0.036757, -0.336351, -0.274312, -0.265879, -0.303104, 0.138107, 0.156017, 0.143667, 0.131421, 0.133931, 0.148571, 0.141524, 0.140704, 0.145108, 0.151006, 0.165492, 0.154372, 0.141007, 0.137747, 0.137744, 0.136566, 0.144123, 0.150491]"
CC[C@H](C)CC[C@H](C)N,"[88.5766604039791, None, None, None, 87.6253567600267, None, None, None, 99.1602271980105, None, None, 96.3872649270203, None, None, None, None, None, 95.8338019890265, None, 96.810833502021, None, None, 100.679426487027, None, None, 99.2167030080106, None]","[-0.45082, -0.239378, -0.110101, -0.46966, -0.354067, -0.249038, 0.010997, -0.454594, -0.564397, 0.14442, 0.138998, 0.143308, 0.131392, 0.136182, 0.134505, 0.15426, 0.149048, 0.146688, 0.155325, 0.151043, 0.149142, 0.141013, 0.127263, 0.150957, 0.133567, 0.135482, 0.223931, 0.234533]"
C=C(C)COCCCC,"[None, 100.37131956802, 93.4869183290307, 74.2041942680257, 85.2734530279722, 85.7465948140261, 88.3771125419836, 88.8282915129859, 110.469821905028, None, 88.0928509650235, None, None, 80.834454362015, None, 93.5408841030371, None, 97.3718265480314, None, 96.7135696070169, None, 100.220717408044, None, None]","[-0.304597, 0.065231, -0.431314, -0.118458, -0.302188, -0.080358, -0.256847, -0.253757, -0.42709, 0.118496, 0.120962, 0.140227, 0.130144, 0.168083, 0.116224, 0.13546, 0.114464, 0.111602, 0.138153, 0.140617, 0.129219, 0.128925, 0.141313, 0.137448, 0.138041]"
COC(=O)[C@@H]1C=CC=CC1,"[93.2064218059541, 100.643658473975, None, None, None, None, None, None, None, None, 98.3438379890029, None, None, None, 111.381592482009, 110.112769284002, 110.262116425982, 109.438824617991, 76.3295672510101, None]","[-0.252375, -0.274444, 0.354052, -0.333126, -0.109988, -0.213188, -0.105304, -0.123432, -0.167365, -0.29999, 0.152474, 0.143504, 0.151249, 0.163449, 0.171788, 0.142431, 0.140421, 0.140069, 0.164242, 0.155534]"
CO[C@@H]1C=CC=C[C@H]1O,"[81.0001167380248, None, None, None, None, None, None, None, None, 94.5235631969816, None, None, None, 108.159333767047, 109.71241854205, 109.665982876024, 108.987645646918, None, 100.840696299977]","[-0.247006, -0.299533, 0.016424, -0.191738, -0.096747, -0.112854, -0.205256, 0.020672, -0.458689, 0.128946, 0.120403, 0.143991, 0.149949, 0.144562, 0.144587, 0.144554, 0.145067, 0.129877, 0.322793]"
CCc1ncco1,"[78.9255719839833, 111.169494439974, None, None, None, None, None, 101.126212895005, None, None, 86.4939580330297, None, 117.069961566951, 119.418100245015]","[-0.427524, -0.281421, 0.311366, -0.273526, -0.112762, -0.030027, -0.240945, 0.143699, 0.151387, 0.14874, 0.148394, 0.160654, 0.144359, 0.157606]"
CC1=CCCC(C)(C)[C@@H]1O,"[101.375333967982, None, None, None, None, 86.9382344049781, None, None, None, None, 87.7408184160206, None, None, 107.82487147, 82.6423077910163, None, 96.8152260650099, None, None, None, None, None, None, None, None, 102.587681356025]","[-0.474319, -0.018106, -0.142516, -0.257576, -0.408305, 0.113882, -0.497846, -0.410882, -0.026491, -0.460828, 0.150838, 0.162253, 0.133556, 0.131021, 0.164534, 0.148761, 0.154528, 0.160061, 0.151003, 0.164726, 0.155454, 0.145936, 0.148441, 0.144033, 0.152731, 0.315113]"
O=C1Cc2ccncc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 84.5198147190201, None, 112.572604563998, 106.715435558019, 106.483884736997, 98.6249620210065]","[-0.31417, 0.25633, -0.26953, 0.02062, -0.190187, -0.062682, -0.211266, -0.108466, 0.16758, -0.32034, 0.173537, 0.173571, 0.143708, 0.145853, 0.146576, 0.248866]"
C=COC(=O)/C=C/CC,"[None, 106.95514399602, 77.715734632006, None, 107.868169590998, None, 102.397546129005, 73.8584368090425, 113.249686775036, None, 111.502074210026, 112.189196565039, 108.217692104043, 80.409003260019, None, 100.831911174035, None, None]","[-0.339507, 0.043833, -0.253051, 0.399361, -0.343779, -0.268334, -0.057199, -0.251767, -0.417976, 0.14267, 0.140303, 0.163748, 0.150947, 0.173175, 0.135966, 0.147148, 0.144086, 0.145395, 0.144983]"
C[C@H]1CC[C@@H](C(C)(C)C)O1,"[None, None, None, None, None, 87.3141122959922, None, None, None, None, 100.744687423041, None, None, None, 96.6608588510429, None, 95.4340787560013, None, None, 99.7105525910122, None, None, None, None, None, None, None, None]","[-0.462112, 0.100644, -0.295584, -0.376465, 0.067839, 0.007667, -0.451683, -0.435129, -0.501114, -0.336857, 0.139793, 0.144646, 0.155117, 0.110959, 0.149888, 0.150983, 0.165703, 0.156829, 0.139159, 0.150345, 0.152415, 0.150097, 0.167039, 0.142523, 0.13851, 0.14141, 0.15284, 0.17454]"
C/C=C/C[C@H](C)O,"[101.727366517021, None, 102.341697828004, None, None, None, 87.0085154130146, None, None, 106.505220043014, 106.677157509008, 86.0584667870234, None, None, 101.446869994016, None, None, 105.572114160016]","[-0.417872, -0.109727, -0.207728, -0.326753, 0.083139, -0.415177, -0.469234, 0.145148, 0.134334, 0.148256, 0.143827, 0.139837, 0.1586, 0.144617, 0.112898, 0.138951, 0.14887, 0.130627, 0.317386]"
COC(=N)c1ccoc1,"[None, 99.6603518710319, None, 121.322590059986, None, None, None, None, None, 99.5863058090405, None, None, 99.3214970110314, 118.520134866035, 118.440441222986, 118.738507998018]","[-0.233209, -0.290204, 0.226942, -0.390432, 0.080628, -0.295922, 0.00929, -0.214796, -0.030131, 0.139625, 0.148084, 0.148065, 0.208174, 0.154787, 0.164151, 0.174948]"
CCOC(OCC)[C@H](C)N,"[None, None, 88.8238989499613, None, None, None, None, None, None, None, None, None, None, None, 94.1445477610111, None, None, None, None, None, None, 101.012633766006, None, None, 99.9113554710046, None]","[-0.412341, -0.073132, -0.291825, 0.036017, -0.310563, -0.072885, -0.410154, 0.01846, -0.423494, -0.529113, 0.139668, 0.1322, 0.143585, 0.104204, 0.137498, 0.13868, 0.119875, 0.1207, 0.142362, 0.141491, 0.133308, 0.122975, 0.148005, 0.127666, 0.153691, 0.232657, 0.230463]"
CN1CC2CCC1CC2,"[77.8882996069983, None, None, None, None, None, None, None, None, None, 89.5361216650179, None, None, 89.2468400160349, None, 101.605629771043, None, None, None, None, 100.178674305043, None, None, None, None]","[-0.365917, -0.178671, -0.313424, -0.007942, -0.323152, -0.340247, -0.027557, -0.265951, -0.331342, 0.147012, 0.125073, 0.137583, 0.145569, 0.157629, 0.132871, 0.146714, 0.147981, 0.154455, 0.149226, 0.146858, 0.133105, 0.139875, 0.143752, 0.146499]"
Cn1nnc(CO)n1,"[None, None, None, None, 108.402179750005, 85.8156208040302, None, None, 95.0268254150308, None, None, 82.9962228670145, None, 104.485896081012]","[-0.305543, 0.170305, -0.10907, -0.191726, 0.147006, -0.06511, -0.460564, -0.293811, 0.165961, 0.174219, 0.16782, 0.145335, 0.129978, 0.325201]"
C=C(CC)COC(C)=O,"[None, 98.3388179169799, 77.6711814930114, 96.1820694840033, 81.0289821519519, 100.061330121983, 94.7620166170216, None, 110.724590558991, None, 85.8306810199921, None, 100.018032000985, None, None, 83.6130642139909, None, 97.2758176709884, None, None]","[-0.286257, 0.069291, -0.254459, -0.442525, -0.196558, -0.26827, 0.372245, -0.445326, -0.33525, 0.121741, 0.124229, 0.13034, 0.154541, 0.145705, 0.143646, 0.151341, 0.1501, 0.188895, 0.160407, 0.15878, 0.157386]"
C[C@@H]1C=CO[C@H](C)CO1,"[None, None, None, None, None, None, None, None, None, 100.881484385016, None, None, None, 108.204514415005, 105.548896327003, None, 101.707913738034, None, None, 91.8233919700216, None]","[-0.445208, 0.063589, -0.226633, 0.019589, -0.281027, 0.01016, -0.430852, -0.101204, -0.301483, 0.143559, 0.136503, 0.155562, 0.129677, 0.144881, 0.133817, 0.142402, 0.151425, 0.154765, 0.139342, 0.131554, 0.129583]"
Cc1ccccc1COO,"[104.773922712034, None, None, None, None, None, 100.673778906042, 59.6459854680418, 45.8991458050068, None, 90.0098909600346, None, None, 110.968064051054, 111.017009753038, 111.457521071031, 112.342936270043, 86.217854073049, None, 84.4200407880224]","[-0.515936, 0.126022, -0.151798, -0.143726, -0.151807, -0.144201, -0.112167, -0.110988, -0.177144, -0.320094, 0.18342, 0.165459, 0.137981, 0.136551, 0.143926, 0.145223, 0.149003, 0.146924, 0.155906, 0.337445]"
CNc1cc(C)ccc1N,"[67.9096514890448, 102.619056806017, None, None, 102.563208505015, None, None, None, 106.395405968042, None, 91.3496226750407, None, None, 82.6034022330432, 110.62042406504, 88.5559526069957, None, None, 111.661461496016, 111.237892921015, 82.3241607280348, None]","[-0.374817, -0.43164, 0.269832, -0.278836, 0.085103, -0.487366, -0.21539, -0.191551, 0.19283, -0.61166, 0.146518, 0.153326, 0.155972, 0.242793, 0.162486, 0.152454, 0.150264, 0.134123, 0.12948, 0.130264, 0.25354, 0.232276]"
CCN(CC)CCNO,"[81.2824957880252, 75.4767825199873, None, None, 75.5765564510207, 74.5135562050293, 68.7341983150319, 63.7524043640183, 99.577520683027, None, None, 91.2322784920159, None, None, None, None, None, None, 92.7069246420381, None, 89.4451328600337, None, 79.3955762250451, None]","[-0.438222, -0.223205, -0.1665, -0.221865, -0.440582, -0.370779, -0.117642, -0.244923, -0.427931, 0.144951, 0.155066, 0.139042, 0.135747, 0.145616, 0.135781, 0.144318, 0.145179, 0.143155, 0.154194, 0.178373, 0.192696, 0.148081, 0.136558, 0.218985, 0.333908]"
CC(=O)CN(C)N=O,"[85.8915493930168, None, 73.329446721987, 63.3300908069787, 71.5071605859507, 45.6713600379756, None, 94.5580761920015, None, None, 85.2081920919943, None, 91.2824792119962, None, None]","[-0.477922, 0.256316, -0.272482, -0.284713, -0.017913, -0.314198, 0.09224, -0.360235, 0.157782, 0.192462, 0.162637, 0.208036, 0.172926, 0.15816, 0.154662, 0.172242]"
CCC/C=C1\CCC[C@@H]1O,"[90.0895846030117, 72.7163704290011, 99.9094729440094, None, None, None, None, None, None, None, 100.443483103017, None, None, 97.3128407020376, None, 82.7251389790212, None, 106.409211166043, 84.4363560220168, None, 98.0953444250239, None, 98.9148711790236, None, None, 102.609644171041]","[-0.464564, -0.210207, -0.33264, -0.106286, -0.11054, -0.330093, -0.275772, -0.286962, 0.097391, -0.472603, 0.148186, 0.140283, 0.146111, 0.132496, 0.1336, 0.162731, 0.147111, 0.151898, 0.163987, 0.160186, 0.149755, 0.136837, 0.148599, 0.139948, 0.121351, 0.309197]"
N#C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 114.472701816016, 113.154305406992, None, 98.387763618999, None, 99.0541781769929, None, 105.161723274018, None]","[0.039147, -0.233706, 0.132082, -0.182614, -0.17363, -0.098132, -0.282091, -0.311451, -0.304188, 0.159308, 0.149171, 0.150055, 0.155131, 0.149925, 0.15896, 0.167525, 0.162777, 0.161732]"
CCCCCC[C@@H]1O[C@H]1C,"[89.2393099080183, 87.5519382069981, 87.8110994239858, 87.9780168179924, 86.0534467150004, None, None, None, None, None, 99.7356529510202, None, None, 97.0856824440048, None, 95.8017990300003, None, 96.4531533720323, None, 96.8553866410155, None, 96.1099059490072, None, None, None, 98.3833710560457, None, None]","[-0.426803, -0.23156, -0.276241, -0.296364, -0.297143, -0.305388, 0.027731, -0.338697, 0.046917, -0.422401, 0.141381, 0.135995, 0.135819, 0.128833, 0.127806, 0.135693, 0.136887, 0.138706, 0.14192, 0.151598, 0.144212, 0.166349, 0.151107, 0.133282, 0.125123, 0.13462, 0.148696, 0.141923]"
c1cc2c(cn1)CC2,"[None, None, None, None, None, None, None, None, None, 105.156075693032, 112.016631590046, 105.710166140024, 93.4530328430449, None, 93.6174402010222, None]","[-0.042385, -0.228654, 0.070983, 0.013758, -0.112851, -0.221825, -0.226101, -0.238, 0.141534, 0.139569, 0.140131, 0.140095, 0.1401, 0.141818, 0.141827]"
NC(=O)c1[nH]cnc1O,"[105.06822443304, None, 117.980477126006, None, None, None, None, 121.193323206027, None, None, None, 93.2698002150438, 116.549129097017, 82.5324937160439]","[-0.502608, 0.343321, -0.40376, -0.022097, -0.270414, 0.06091, -0.322204, 0.276036, -0.474554, 0.259243, 0.27526, 0.271476, 0.165501, 0.343891]"
COC(=O)c1ncnn1C,"[94.635259798985, 102.405703746021, None, 110.116534337993, None, None, None, None, 102.873197951017, None, 98.2246112790185, None, None, 116.916221862053, 94.2687945430185, None, None]","[-0.259468, -0.229159, 0.326376, -0.348813, 0.144242, -0.277362, 0.017705, -0.250005, 0.075227, -0.321275, 0.153567, 0.153372, 0.153551, 0.152912, 0.169229, 0.169938, 0.169963]"
O=C1[C@@H]2CNC[C@@H]1COC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 89.445132859998, None, 96.1776769210144, None, None, None, 93.9964556370283, None, None, None]","[-0.25836, 0.06118, -0.135058, -0.171125, -0.361377, -0.245711, -0.067182, -0.127383, -0.310425, -0.031954, 0.126612, 0.13073, 0.167954, 0.233297, 0.158629, 0.151752, 0.130297, 0.136734, 0.143104, 0.124571, 0.143717]"
C=C1C=C(C)C[C@H](C)C1,"[None, None, None, 101.958289829009, None, None, None, None, None, 110.907823187028, None, 109.763246771028, 83.3645706500119, None, None, 82.5375137880312, None, None, 100.547649597003, None, None, 87.5029925050147, None]","[-0.335546, 0.145655, -0.194102, 0.080618, -0.460668, -0.337764, -0.104406, -0.438255, -0.345824, 0.116951, 0.120165, 0.131379, 0.148169, 0.152035, 0.137399, 0.147423, 0.162104, 0.142055, 0.145782, 0.140317, 0.143028, 0.158351, 0.145134]"
C#C[C@H](O)[C@H](O)C#C,"[None, None, None, None, None, None, None, 131.550359251024, None, 110.824364490025, None, 110.836914670029, 131.512081202014]","[-0.131873, -0.133262, -0.019771, -0.458469, 0.068613, -0.442504, -0.153953, -0.151577, 0.213034, 0.162763, 0.336836, 0.167811, 0.331127, 0.211224]"
COC(=O)[C@H](O)CCN,"[89.4231700449821, 98.7241084430058, None, None, None, None, 82.9504147100232, 86.904348919028, 97.016028945038, None, None, None, 106.931298654044, 99.4746092070372, None, 88.5139095040306, None, 98.6299820930295, None]","[-0.248491, -0.258592, 0.325304, -0.35887, -0.017853, -0.47971, -0.208527, -0.187232, -0.55491, 0.150006, 0.152979, 0.156363, 0.152135, 0.340571, 0.144188, 0.160426, 0.147713, 0.126772, 0.228406, 0.229322]"
C=C=C(CC)C(=O)O,"[None, None, None, 88.4831615630012, None, None, 110.750945936996, 87.8876555220066, None, None, None, 100.602242880008, None, None, None]","[-0.378495, 0.12661, -0.105293, -0.230043, -0.432675, 0.369257, -0.335629, -0.40028, 0.156489, 0.157375, 0.142908, 0.152557, 0.136727, 0.139103, 0.166331, 0.335059]"
CC[C@@H]1OCCC[C@H](C)O1,"[90.8074548990184, None, None, None, None, None, None, None, None, None, 100.205029683012, None, None, 97.9685876070229, None, None, 94.1125448020206, None, 97.751469493036, None, 96.9407278650141, None, None, 101.38474660303, None, None]","[-0.425675, -0.238785, 0.155777, -0.322187, -0.13044, -0.259303, -0.281753, -0.017171, -0.405233, -0.302654, 0.133272, 0.14035, 0.147341, 0.141244, 0.130862, 0.112439, 0.140807, 0.144097, 0.144257, 0.138178, 0.140996, 0.150065, 0.141457, 0.135676, 0.144298, 0.142084]"
C/C(CCCCO)=N\O,"[None, 98.4737323519603, 75.6135794819986, 89.265037776989, 87.1095443619379, 95.8676874749767, None, 63.1983139169904, 88.230902944996, None, None, 81.8064658029864, None, 95.162994868008, None, 95.7854837960058, None, 89.8473661290169, None, 104.179671689, 82.8707210670103]","[-0.465587, 0.131559, -0.377902, -0.274972, -0.267045, -0.130444, -0.474422, -0.104893, -0.380098, 0.141804, 0.173099, 0.169443, 0.162055, 0.17665, 0.165863, 0.149196, 0.147827, 0.143883, 0.118521, 0.15322, 0.313548, 0.328695]"
C=C(C)[C@@H]1CCCC1=O,"[None, 98.3839985650441, None, None, None, None, None, None, None, 108.877831572017, None, 89.0083865960306, None, None, None, 96.0615877560221, None, 97.2281269870375, None, 89.4846659270409, None]","[-0.326311, 0.046455, -0.451467, -0.074839, -0.359861, -0.310577, -0.269455, 0.193521, -0.286443, 0.120373, 0.131347, 0.129752, 0.147002, 0.183954, 0.164396, 0.170903, 0.158171, 0.159724, 0.143807, 0.168078, 0.161469]"
CCC[C@](C)(N)C#N,"[88.4530411309702, 89.9891831629798, None, None, None, None, None, 100.678798977993, None, None, 97.2074191900185, None, 98.9092235980022, None, 101.950132211994, None, None, 101.662733090006, None]","[-0.434806, -0.284277, -0.271105, 0.167433, -0.416993, -0.535447, -0.275581, 0.040824, 0.146621, 0.143098, 0.139243, 0.134786, 0.161731, 0.160288, 0.156437, 0.154268, 0.157033, 0.167863, 0.247182, 0.241402]"
COC1=C(C)C(=O)OC1=O,"[69.169062052004, None, None, 114.805281585997, None, None, None, None, None, None, 98.142407599905, None, None, 84.3127367490079, None, None]","[-0.262133, -0.263028, 0.18246, -0.097317, -0.440833, 0.311482, -0.243694, -0.207605, 0.29719, -0.251249, 0.154595, 0.162438, 0.162379, 0.159794, 0.167759, 0.167764]"
CCCn1ncnc1N,"[89.724374365042, None, 80.8325718350197, None, None, None, None, 113.834525163022, None, 100.646796019038, None, None, 97.0304616520372, None, 91.8516298750217, None, 115.880832012028, 88.7780907930413, None]","[-0.423765, -0.226101, -0.302212, 0.028277, -0.271155, 0.005763, -0.349737, 0.353807, -0.557647, 0.141535, 0.156429, 0.142339, 0.156174, 0.134993, 0.191246, 0.159803, 0.144544, 0.252362, 0.263344]"
C=C1CCCCCC1=C,"[None, None, None, None, None, None, None, None, None, 110.375695555016, None, 85.5608521499957, None, 97.467835425003, None, 96.9187650499982, None, None, None, None, None, None, None]","[-0.330573, 0.100508, -0.367719, -0.258149, -0.300766, -0.267448, -0.313171, 0.030071, -0.316115, 0.139181, 0.123948, 0.15568, 0.164402, 0.153315, 0.138527, 0.141369, 0.148676, 0.158842, 0.141873, 0.164648, 0.140026, 0.116717, 0.136159]"
CC1(O)CCCCCCC1,"[83.5471757689789, None, None, None, None, None, None, None, None, None, 100.778572909027, None, None, 105.059439307026, None, None, None, None, None, None, 94.4771275310275, None, None, None, None, None, None, None]","[-0.456485, 0.168152, -0.454024, -0.355138, -0.273094, -0.301957, -0.289009, -0.254842, -0.369354, -0.280257, 0.137969, 0.147416, 0.161843, 0.306337, 0.148383, 0.14504, 0.170145, 0.138755, 0.155576, 0.138967, 0.15283, 0.143388, 0.136045, 0.142157, 0.157744, 0.158895, 0.165823, 0.158693]"
O=C(O)COCCCCO,"[None, 108.040107056885, 88.1361490859142, 77.0298672949898, 87.7100704749912, 86.6677780259832, None, 85.8557813799644, 95.4623166609657, None, 88.0100197770187, None, 89.6616234649864, None, 94.374216055002, None, 97.8236330279965, None, 93.360161510994, None, None]","[-0.315092, 0.309952, -0.381091, -0.120238, -0.355853, -0.092968, -0.276583, -0.294236, -0.097336, -0.479966, 0.355922, 0.150249, 0.149608, 0.138051, 0.140134, 0.150257, 0.148517, 0.145983, 0.157098, 0.125241, 0.125321, 0.31703]"
CC[C@@H]1CNC[C@H](C)O1,"[90.5740215510371, None, None, None, None, None, None, None, None, 100.243935241021, None, None, 98.3626632590267, None, None, 91.4914397090393, None, 93.8251456800328, 91.5592106810109, None, None, 101.995940369021, None, None]","[-0.423328, -0.255858, 0.034638, -0.216948, -0.366693, -0.199237, 0.045745, -0.422858, -0.306928, 0.156143, 0.137733, 0.128815, 0.137356, 0.126353, 0.122404, 0.140766, 0.140646, 0.2098, 0.139243, 0.136207, 0.111507, 0.133006, 0.148827, 0.14266]"
C=C1CN(C(C)=O)C[C@@H]1C,"[None, None, None, 92.05180524598, 88.1173238159974, None, None, None, None, None, 110.66058464101, None, 77.1798419460392, None, 97.660480688016, None, None, 89.4156399370368, None, None, 100.742177387011, None, None]","[-0.312327, 0.034677, -0.228733, -0.137959, 0.332181, -0.520021, -0.395515, -0.261152, -0.078758, -0.445683, 0.129958, 0.127316, 0.16156, 0.180118, 0.158987, 0.16428, 0.166214, 0.154607, 0.167125, 0.149354, 0.14531, 0.157504, 0.150956]"
C=C(O)CCC,"[None, 110.619169047008, None, 77.604665539001, 90.3462357840058, 111.957645744017, None, 84.3685850500096, 87.4760096180114, None, 97.8242605370306, None, 100.151691418004, None, None]","[-0.384002, 0.224656, -0.433841, -0.300799, -0.230819, -0.426798, 0.114037, 0.128763, 0.318768, 0.15039, 0.14415, 0.131132, 0.15044, 0.134335, 0.13777, 0.141819]"
COC1=CC=CC(=O)C1=O,"[59.7099913860228, 101.251087186011, None, None, None, None, None, None, None, None, 96.1544590880374, None, None, None, 109.014628534064, 113.181288294031]","[-0.25819, -0.276111, 0.164997, -0.183982, -0.08303, -0.227644, 0.203492, -0.237307, 0.180428, -0.234268, 0.149962, 0.1483, 0.165692, 0.165612, 0.159336, 0.162715]"
C1CN2CCOCC2=N1,"[None, None, None, None, None, None, None, None, None, None, 85.0469222790448, None, 90.4792676920266, None, 91.0823038410379, None, 97.4967008390372, None, 84.5731529840282, None]","[-0.128832, -0.224658, -0.177575, -0.173491, -0.131552, -0.303337, -0.147644, 0.153042, -0.256791, 0.130855, 0.125232, 0.131212, 0.13925, 0.138416, 0.135612, 0.139885, 0.142495, 0.152277, 0.155603]"
O=C1CCN2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 86.8648158520208, None, 89.8128531340327, None, 94.8385727150067, None, 94.8235124990091, None, 95.3669352930282, None, None, 98.4649472260181, None]","[-0.282336, 0.175754, -0.317868, -0.279599, -0.137636, -0.266265, -0.292212, -0.317754, -0.025342, -0.33404, 0.158587, 0.168415, 0.163244, 0.160233, 0.161166, 0.155814, 0.151215, 0.14327, 0.165689, 0.158006, 0.146714, 0.169541, 0.175404]"
CC=C=CCCC(C)C,"[80.9919591210097, None, None, None, 76.9577037599936, 87.0034953410273, 88.1807022249801, None, 88.6463139030173, None, None, None, None, 86.0772920570472, None, 98.2296313510415, None, 95.8658049480171, None, None, None, None, None, None]","[-0.411588, -0.15685, -0.031002, -0.179323, -0.287716, -0.303862, -0.093959, -0.470803, -0.42353, 0.145273, 0.147092, 0.147461, 0.144787, 0.152262, 0.172699, 0.149925, 0.146237, 0.149666, 0.137329, 0.152901, 0.144908, 0.148771, 0.141443, 0.139131, 0.138747]"
CCC/C=C(/C)OC,"[89.830423386024, 72.1453372389803, 102.856882717023, None, 99.2399208410233, 97.1691411410081, 57.5877559480305, 100.404577545008, None, None, 97.3492362240171, None, 82.8336980360325, None, None, 88.6469414120157, None, None, 95.6348816360294, None, None]","[-0.436092, -0.228537, -0.294956, -0.210267, 0.213575, -0.48468, -0.307059, -0.278965, 0.133347, 0.141925, 0.141167, 0.128472, 0.128512, 0.166737, 0.137605, 0.137577, 0.168525, 0.155899, 0.143914, 0.145564, 0.148478, 0.14926]"
C=CC/C(=C\C)CO,"[None, 86.5378836629901, 85.7980505520032, None, 100.966198100017, 95.3939181799957, 82.860680923, 109.842940414006, None, 106.293122001015, 76.3860430610102, None, 106.000075298006, 85.6399182840101, None, None, 81.7663052270165, None, 103.616796115995]","[-0.30744, -0.066259, -0.450653, -0.019179, -0.075461, -0.448901, -0.0576, -0.467271, 0.131445, 0.133494, 0.139717, 0.171421, 0.185961, 0.129941, 0.150273, 0.153013, 0.137103, 0.13731, 0.112741, 0.310345]"
CC=C=CC1CC1,"[78.3865417530245, None, None, None, None, None, None, 88.653844011034, None, None, None, 85.8727241230287, 96.0873156250285, None, None, None, None]","[-0.393778, -0.156011, -0.030877, -0.203792, -0.082774, -0.25805, -0.263862, 0.143222, 0.144382, 0.141237, 0.143754, 0.145387, 0.12576, 0.137031, 0.131614, 0.132957, 0.143798]"
C[C@@H]1CN2O[C@]2(C)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.105255752014, None, None, 96.9827709680149, None]","[-0.473976, -0.080944, -0.177234, -0.127181, -0.285013, 0.300438, -0.475933, -0.310475, 0.137937, 0.171611, 0.140065, 0.131284, 0.143616, 0.148864, 0.145803, 0.139281, 0.161816, 0.150204, 0.159835]"
C=C(C/C=C/C)[C@H](C)CC,"[None, 81.815878438034, 86.9106240090121, None, 101.501463276985, None, None, None, 89.5599670070291, 109.193468599005, None, 76.846007158026, None, 107.015384860011, 106.356500410033, 86.5974970180179, None, None, None, 100.472348517015, None, None, 96.2793333790074, None, 98.9180087240157, None, None]","[-0.32811, 0.124342, -0.394708, -0.140309, -0.089602, -0.431333, -0.223717, -0.38972, -0.257488, -0.424492, 0.133452, 0.121614, 0.166585, 0.156999, 0.143513, 0.129851, 0.147496, 0.136878, 0.143359, 0.147198, 0.141729, 0.144063, 0.139549, 0.13573, 0.134855, 0.150277, 0.141815, 0.140174]"
COc1cc(=O)c1=O,"[60.2559242160356, 111.494544102009, None, None, None, None, None, None, 99.3654226410275, None, None, 116.257337412041]","[-0.280723, -0.224423, 0.178075, -0.159663, 0.140999, -0.250465, 0.127421, -0.209966, 0.161551, 0.1671, 0.16152, 0.188574]"
CC(=C\N=O)/C(C)=C/NO,"[None, None, 53.983971760962, None, 111.356492122001, None, None, 85.512533956975, 31.3836076169865, 71.5862267200008, None, None, None, 101.620689987005, None, None, 93.0125215250156, 64.5217303980021, 69.6302811670167]","[-0.531029, 0.117411, -0.136032, 0.055848, -0.293892, 0.058568, -0.583882, 0.004787, -0.223379, -0.398841, 0.16724, 0.166993, 0.184734, 0.132225, 0.158739, 0.174067, 0.172277, 0.176174, 0.254947, 0.343043]"
C/C=N/NC=O,"[100.469838481057, None, None, 88.2905163000595, None, 89.5216889580901, None, None, 101.200886466066, 98.0363585790658, 95.599113623084]","[-0.43069, -0.024296, -0.103731, -0.16936, 0.188792, -0.34695, 0.148399, 0.152699, 0.148417, 0.097302, 0.231258, 0.108161]"
CN1C=CN(CCO)C1,"[55.2057317839807, None, None, None, 56.9633844930017, 79.2129711059355, 97.6140450219906, None, None, 90.667520392015, None, None, 100.923527488017, 95.6223314559897, 88.6356462500442, None, 91.5686233159872, None, None, 81.9840508500018, None]","[-0.351952, -0.145993, -0.120535, -0.118578, -0.197875, -0.243202, -0.04122, -0.475738, -0.16261, 0.146402, 0.148719, 0.134041, 0.154861, 0.158974, 0.136283, 0.154636, 0.128588, 0.110776, 0.324655, 0.142407, 0.117359]"
CCCc1cncc(O)c1,"[89.4143849190399, 77.3241690159958, 102.509242731009, None, None, None, None, 112.667985932007, None, None, 100.250210331041, None, None, 96.9903010760316, None, 88.0690056230481, None, 106.744928481051, 104.681678889017, 88.2672984670111, 111.099840941043]","[-0.425895, -0.223001, -0.420889, 0.099201, -0.113671, -0.206556, -0.100026, 0.208687, -0.423918, -0.181612, 0.144761, 0.135877, 0.139643, 0.135968, 0.144271, 0.159497, 0.159695, 0.14033, 0.152926, 0.322097, 0.152614]"
COC(=O)[C@H](C)CC1CC1,"[None, 100.596595298987, None, None, None, None, 97.2745626529916, None, None, None, 98.0834217540183, None, None, None, 100.416500216013, None, None, 95.9982093470038, None, 104.310193560992, None, None, None, None]","[-0.255865, -0.277702, 0.36492, -0.337007, -0.098593, -0.487911, -0.357896, -0.106936, -0.276114, -0.283996, 0.151231, 0.143405, 0.149949, 0.154269, 0.158699, 0.161439, 0.165371, 0.177934, 0.160733, 0.135649, 0.139044, 0.136254, 0.137567, 0.145555]"
CCCCOC(=N)C(N)=O,"[89.4250525720487, 88.6318811959824, 92.9836561110172, None, 106.731750792013, None, 97.196124028047, None, None, 100.324256393032, None, None, 97.2638950000186, None, 98.2045309910336, None, 99.6578418350383, None, 103.074000831045, None, None]","[-0.427506, -0.255538, -0.24305, -0.109442, -0.316939, 0.203359, -0.359507, 0.282501, -0.475469, -0.360846, 0.138128, 0.138121, 0.145509, 0.135023, 0.135031, 0.139563, 0.139562, 0.15017, 0.15017, 0.248696, 0.262198, 0.280265]"
NCc1cccnc1N,"[75.0808243409882, 95.5664831549881, None, None, None, None, None, 106.539105529, None, 97.3448436609925, None, 78.843995814011, None, 106.815209489017, 112.996173138999, 106.203388213992, 94.7532314910082, None]","[-0.576495, -0.274544, 0.016367, -0.142813, -0.179134, -0.071415, -0.281534, 0.321169, -0.541259, 0.242525, 0.2333, 0.164033, 0.1489, 0.175101, 0.136379, 0.13737, 0.246874, 0.245177]"
C=CCN(C)/N=C(/C)CC,"[None, 94.1407827070206, 52.7885671159839, 67.1679358509913, 54.8706419780063, None, 88.4555511670352, 86.3301781839795, 73.6325335690065, 109.73438135703, None, 106.99342204503, 78.4323499100158, None, 92.297788774001, None, None, 87.4182787900145, None, None, 83.8565377060183, None, 99.5712455930072, None, None]","[-0.28477, -0.129651, -0.209922, -0.159504, -0.339825, -0.175086, 0.095097, -0.432666, -0.24074, -0.420661, 0.128364, 0.131754, 0.141113, 0.15121, 0.154634, 0.138065, 0.158323, 0.142605, 0.153504, 0.15182, 0.140674, 0.135846, 0.138219, 0.142547, 0.151578, 0.137472]"
C=C1C[C@@H]1C(=O)O,"[None, None, None, None, None, 110.424641256999, None, 107.333531923028, None, 96.0854330980333, None, None, 111.756215355026]","[-0.326086, 0.070654, -0.210826, -0.212598, 0.339389, -0.321932, -0.420747, 0.141178, 0.138605, 0.157276, 0.147093, 0.159848, 0.338147]"
C/C=C/O[C@H](C)OC,"[103.090316064969, None, 98.0024730930086, None, None, None, 84.2280230340078, 86.3659461970318, None, None, 108.208906978029, 106.476982138014, None, 102.263259203023, None, None, 96.4719786420204, None, None]","[-0.451567, -0.180854, 0.045308, -0.278189, 0.114496, -0.398096, -0.296742, -0.247244, 0.143106, 0.130569, 0.143534, 0.145291, 0.134908, 0.134732, 0.152663, 0.144018, 0.152001, 0.118401, 0.142834, 0.150829]"
C=C(C)/C(=C/C(C)C)CC,"[None, 88.3620523259859, 104.305173489005, None, 94.2047886250017, 69.0316375809943, None, None, 76.0026350620151, 109.975344812992, None, 88.2478456879889, None, None, 106.993422044995, 80.5859607980003, None, None, None, None, None, None, 84.7337952880149, None, 99.2995341960155, None, None]","[-0.3077, 0.041536, -0.486251, 0.10841, -0.175044, -0.204013, -0.398145, -0.404346, -0.417699, -0.396573, 0.113568, 0.139408, 0.137053, 0.167208, 0.157119, 0.176217, 0.137099, 0.142413, 0.142968, 0.138182, 0.141499, 0.144086, 0.141658, 0.166966, 0.164931, 0.146281, 0.13923, 0.143939]"
CCC[C@H](C(=O)O)C(C)C,"[89.1357709229943, 87.0813064569736, None, None, None, 110.498687318991, None, 87.5751560400108, None, 99.9289257229959, None, None, 96.8811145099862, None, 97.4841506589975, None, None, 112.186686529009, 94.1809432829906, None, None, None, None, None, None]","[-0.432969, -0.238967, -0.360801, -0.098412, 0.264178, -0.319855, -0.402902, -0.108676, -0.437493, -0.462195, 0.142713, 0.134981, 0.142392, 0.132384, 0.145992, 0.155895, 0.183756, 0.173643, 0.331331, 0.140527, 0.148593, 0.153249, 0.147454, 0.142568, 0.151347, 0.171267]"
CC(C)C=C1CC1,"[73.8220412870274, None, 95.1033815130158, None, None, None, None, None, None, None, None, None, None, None, 104.483386045018, 96.6884692470446, None, None, None]","[-0.419637, -0.111852, -0.419616, -0.131336, -0.055342, -0.264294, -0.258925, 0.138495, 0.139508, 0.144317, 0.129409, 0.144311, 0.139521, 0.138486, 0.15158, 0.132643, 0.132648, 0.135044, 0.135041]"
CN1CC=C(C=O)[C@@H]1CO,"[79.8304399620173, None, None, None, 102.724478318, None, None, None, 98.1474276719994, None, 91.1193268720157, None, None, 68.3420051900233, None, 114.325864709995, 89.9766329830115, None, 92.551302410003, None, 108.016889224015]","[-0.353539, -0.262182, -0.164139, -0.142389, 0.069062, 0.092288, -0.287427, -0.155443, -0.043994, -0.46854, 0.151185, 0.145403, 0.142465, 0.139698, 0.147505, 0.156022, 0.091884, 0.152105, 0.110695, 0.16362, 0.315719]"
CC1(C)CCCC(=O)NC1,"[87.161000100022, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6767959220462, None, 95.8388220610139, None, 95.2408059840256, None, 107.538727366045, 93.5000960180331, None]","[-0.439827, 0.082006, -0.47787, -0.334335, -0.315867, -0.286058, 0.256264, -0.364959, -0.310346, -0.315444, 0.150302, 0.152729, 0.154608, 0.154034, 0.150013, 0.168508, 0.153593, 0.165606, 0.179591, 0.153215, 0.162986, 0.159606, 0.243731, 0.172916, 0.184997]"
CCCCN[C@H](C)/N=N/C,"[89.211699511981, 87.5701359679878, 81.4318429300048, 84.7476004859801, None, None, None, None, 50.6882944930074, 100.157338999026, None, None, 97.0561895210079, None, 97.444617592026, None, 90.7836095570073, None, 97.117685403031, None, 101.866046006028, None, None, 88.0872033840378, None, None]","[-0.427577, -0.24427, -0.267933, -0.182203, -0.343827, -0.009925, -0.400684, -0.114251, -0.119654, -0.302636, 0.137395, 0.13565, 0.141142, 0.129877, 0.127293, 0.129239, 0.141972, 0.135856, 0.127588, 0.214282, 0.142446, 0.149075, 0.138392, 0.141625, 0.129523, 0.146426, 0.145179]"
COC(=O)Cc1ccoc1,"[None, 100.947372830028, None, 82.6636430969981, 104.069857614028, None, None, None, None, None, 98.3218751740583, None, None, 81.3289314540506, None, 118.701484966934, 117.844307672993, 117.927138861034]","[-0.249309, -0.274324, 0.397534, -0.333014, -0.376858, 0.079801, -0.246701, 0.017031, -0.228194, -0.051266, 0.153402, 0.150352, 0.144433, 0.175239, 0.167133, 0.162585, 0.157386, 0.154769]"
CN1CCC(C)(C#N)CC1,"[82.2576447739887, None, None, None, 81.0660051830011, None, None, None, None, None, 92.287748630062, None, None, None, None, None, None, 102.051161161024, None, None, None, None, None, None]","[-0.360549, -0.16575, -0.283925, -0.285492, 0.087565, -0.410809, -0.297167, 0.057207, -0.285525, -0.283915, 0.141052, 0.141064, 0.141484, 0.189005, 0.147893, 0.158072, 0.165222, 0.158997, 0.16271, 0.1627, 0.165225, 0.158066, 0.147891, 0.188979]"
CCN1CCCC[C@@H]1C#N,"[85.5432818979687, 83.23593130498, None, None, None, None, None, None, None, None, 99.7331429149908, None, None, 94.3786086179909, None, 93.8533835849972, None, 98.9004384719887, None, 98.1976283920153, None, 99.6885897759963, None, None]","[-0.444863, -0.203667, -0.175303, -0.269303, -0.262795, -0.291422, -0.288017, -0.030557, -0.288663, 0.063514, 0.149193, 0.154588, 0.148185, 0.134473, 0.162012, 0.180509, 0.143923, 0.143416, 0.145004, 0.146598, 0.171317, 0.159174, 0.164226, 0.188456]"
C[C@H](CO)[C@H](O)CO,"[None, None, 97.7131914439899, None, None, None, 98.3099525029814, 102.140894948011, None, None, None, 92.0775331149864, None, 105.675653145004, None, 106.864155191, 93.4022046139949, None, 105.895908804019]","[-0.46762, -0.152773, -0.119716, -0.512357, 0.022679, -0.478567, -0.105303, -0.492785, 0.174861, 0.139042, 0.144994, 0.153184, 0.150855, 0.133179, 0.325339, 0.134621, 0.328426, 0.132878, 0.144998, 0.344065]"
NCN1CCCCC1,"[82.5808119090289, None, None, None, None, None, None, None, 99.1112814960271, None, 90.8043173540263, None, 90.9066013210178, None, 99.2725513090123, None, 97.6780509400073, None, None, None, None, None]","[-0.540382, -0.102224, -0.163415, -0.253572, -0.259039, -0.261512, -0.265572, -0.262149, 0.229167, 0.226198, 0.129789, 0.145471, 0.136485, 0.146498, 0.137505, 0.139135, 0.138251, 0.139736, 0.138023, 0.138936, 0.117818, 0.144853]"
CC(C)CO[C@@H]1CCCO1,"[89.0918452929982, None, 84.8737297949827, 87.236928688973, None, None, None, None, None, None, None, None, None, 96.2015222629899, None, None, None, 94.5731364079991, None, None, 98.3852535830053, None, 96.7317673680066, None, 93.4128722670036, None]","[-0.441773, -0.085699, -0.435269, -0.160387, -0.317694, 0.217546, -0.268287, -0.302268, -0.082528, -0.328175, 0.14102, 0.145867, 0.140571, 0.125011, 0.153219, 0.142517, 0.13445, 0.118781, 0.167732, 0.118993, 0.139611, 0.142562, 0.138713, 0.146635, 0.123635, 0.125217]"
C=C1C2C3(C)C1C23C,"[None, None, None, None, None, None, None, None, None, None, 110.241408629034, None, None, None, None, None, None, None, None, None]","[-0.389995, 0.367095, -0.351606, 0.118364, -0.448421, -0.351485, 0.118589, -0.448374, 0.121676, 0.121669, 0.128301, 0.153469, 0.144736, 0.14474, 0.128305, 0.144737, 0.153463, 0.144735]"
C/C=C1/NC(=O)C=C1O,"[103.370185079011, None, None, None, None, None, None, 116.004451285001, None, 77.8650817740213, None, None, 106.815209489017, 101.207789065049, 118.96378372902, None]","[-0.449349, -0.128115, 0.188792, -0.344293, 0.242382, -0.344307, -0.241364, 0.1725, -0.434502, 0.148136, 0.148143, 0.167066, 0.143567, 0.23991, 0.15318, 0.338256]"
C[C@@H]1CCO[C@H](N2CC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1388918920287, None, 96.3521244230377, None, None, 103.522669766018, None, None, None, None, None]","[-0.425971, -0.129158, -0.259689, -0.143977, -0.322617, 0.092228, -0.258548, -0.183651, -0.186201, -0.295624, 0.144383, 0.141974, 0.14193, 0.137834, 0.141913, 0.142057, 0.137867, 0.137733, 0.131676, 0.123464, 0.146994, 0.150133, 0.124458, 0.157843, 0.152947]"
NC(=O)C1=CC=CCCC1,"[None, None, 95.3870155810131, None, None, None, None, None, None, None, 109.512870680019, None, 102.647294711017, 105.152938148004, 105.186823634026, 76.9482911250174, None, 96.3728322200211, None, 79.1853607100052, None]","[-0.512869, 0.322305, -0.364904, -0.006865, -0.133355, -0.153557, -0.171299, -0.257273, -0.285022, -0.33885, 0.256164, 0.255567, 0.147268, 0.133935, 0.139892, 0.157722, 0.148799, 0.147276, 0.159347, 0.183112, 0.172608]"
CCCC#CC#C/C=C/O,"[91.382253142994, 73.0144372039976, 116.631332775988, None, 155.270826959989, None, 141.906767786987, None, None, 100.481133643029, None, None, 98.4147465060022, None, 83.4543044370351, None, 97.0549345030111, 107.971081067023, 75.5683988340057]","[-0.434863, -0.228469, -0.338527, -0.068448, 0.023773, 0.076331, -0.199561, -0.213743, 0.103999, -0.405319, 0.140595, 0.15744, 0.136132, 0.13708, 0.142679, 0.177647, 0.164116, 0.144811, 0.155964, 0.328364]"
O=C1CCC2(CCCC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 94.1370176530301, None, 96.3784798010068, None, None, None, None, None, None, None, None, None, 107.634108734018]","[-0.353982, 0.260319, -0.297851, -0.275087, 0.133159, -0.284497, -0.32505, -0.294752, -0.30014, -0.333755, 0.156803, 0.155837, 0.152926, 0.148482, 0.15077, 0.1517, 0.161167, 0.146005, 0.14225, 0.153688, 0.154382, 0.155566, 0.242059]"
CCC/C(C)=C(/C#N)CC,"[89.5543194260077, 72.1522398379629, 97.6121624949953, 98.9412265569927, None, None, None, 95.4930646019594, 77.0631252720128, 100.324883901995, None, None, 97.0524244670174, None, 83.1104295050115, None, 85.4886886149995, None, None, 84.5449150789924, None, 100.901564673001, None, None]","[-0.42436, -0.22279, -0.425745, 0.130053, -0.449818, 0.084389, -0.271973, 0.02966, -0.342577, -0.400437, 0.139904, 0.147183, 0.139053, 0.141534, 0.146103, 0.164169, 0.180121, 0.147459, 0.16447, 0.165582, 0.165997, 0.148268, 0.164637, 0.144013, 0.135107]"
CCc1cnc(=O)[nH]c1,"[78.114202846963, 106.064708724985, None, None, None, None, None, None, None, 100.110903333036, None, None, 85.7365546700158, None, 101.089817373026, 99.1464220000097, 110.194972963009]","[-0.39625, -0.350259, -0.012723, -0.061992, -0.206908, 0.316648, -0.350537, -0.271627, 0.024397, 0.140802, 0.145015, 0.143832, 0.158639, 0.136969, 0.158455, 0.25758, 0.16796]"
CO[C@@H]1CC(=O)O[C@@H](C)C1,"[86.0854496740266, None, None, None, None, None, None, None, None, None, 94.6540850690445, None, None, None, 92.8719595090495, None, None, 101.867301024024, None, None, 98.6952430290431, None]","[-0.261064, -0.310218, 0.04189, -0.371352, 0.312376, -0.303602, -0.223663, 0.030464, -0.418115, -0.327145, 0.147999, 0.127726, 0.138428, 0.145516, 0.1751, 0.178603, 0.149533, 0.14224, 0.160072, 0.139127, 0.164439, 0.161649]"
C=C(CC#N)C(=O)O,"[None, 94.9025786329878, None, None, 103.003719823009, None, 111.744292683985, 110.725845577024, None, 84.6409239559997, None, 111.844694124017]","[-0.242223, -0.012105, -0.265144, -0.18202, 0.034868, 0.358344, -0.310712, -0.413918, 0.164706, 0.143184, 0.178943, 0.200514, 0.345562]"
CCO/N=C(/C)C(C)=O,"[95.1931153000033, 65.9524509179925, 55.4222223890405, None, 101.26551989301, 92.5895804590134, None, None, None, None, None, 101.323878230041, None, None, None, None, 99.5593229220373, None, None]","[-0.415887, -0.065791, -0.210352, -0.081643, 0.090213, -0.456975, 0.240269, -0.443472, -0.301347, 0.144893, 0.14491, 0.137544, 0.126243, 0.126272, 0.159586, 0.159666, 0.170885, 0.159419, 0.159449, 0.156119]"
C/C=C(\C(C)=O)C(=O)OC,"[None, None, 93.5314714680252, None, None, None, None, None, 93.2672901789788, 84.9345981680073, None, None, 104.423772690026, 94.5430159760038, None, None, 98.6789277950129, None, None]","[-0.432724, -0.040536, -0.098692, 0.2608, -0.458761, -0.308793, 0.379409, -0.35177, -0.282481, -0.248537, 0.17157, 0.14196, 0.166365, 0.165684, 0.154182, 0.151439, 0.18203, 0.143944, 0.151183, 0.153727]"
O=Nc1ccccn1,"[None, 47.5808699250056, None, None, None, None, None, None, 113.855232960041, 110.700117708017, 112.726344269038, 107.172889619041]","[-0.221277, 0.124655, 0.130471, -0.198222, -0.093398, -0.13051, -0.064802, -0.189236, 0.175586, 0.161217, 0.153098, 0.152419]"
CC1=C(C)C(C)(C)CC1,"[104.684188925046, None, 105.147918076017, None, 73.6896368880407, None, None, None, None, 86.1902436770474, None, None, 85.8181308400238, None, None, None, None, None, None, None, None, 96.1575966330294, None, 84.6591217170251, None]","[-0.472762, 0.072607, 0.010396, -0.477158, 0.06491, -0.47368, -0.457553, -0.304508, -0.308491, 0.146563, 0.150686, 0.126997, 0.15043, 0.129873, 0.164706, 0.152739, 0.152218, 0.152627, 0.140392, 0.149422, 0.152533, 0.145228, 0.143286, 0.149083, 0.139455]"
CCOC(=O)C/C(C)=N/C,"[90.3167428610089, 94.3836286899782, 100.544512052011, None, 83.1606302249561, 82.373733938981, None, None, 74.6666684009995, 101.512758438992, None, None, 96.2021497719883, None, 87.4703620370257, None, 91.9915643820251, None, None, 86.2322867799056, None, None]","[-0.402958, -0.10151, -0.266833, 0.362025, -0.339615, -0.328393, 0.114472, -0.504473, -0.177101, -0.358574, 0.138701, 0.142791, 0.14522, 0.139822, 0.143401, 0.182478, 0.171133, 0.156519, 0.14604, 0.191919, 0.154311, 0.148904, 0.141723]"
CCCC/N=N/CC,"[None, 88.6751793169801, 77.2382002829988, None, None, 52.7251887069656, 78.5848345970232, 100.12094347701, None, None, 96.7587502550098, None, 97.9096017609934, None, 83.5371356250043, None, 82.8016950770063, None, 101.102367552994, None, None]","[-0.425545, -0.255484, -0.266422, -0.151828, -0.142456, -0.126509, -0.124907, -0.422979, 0.135141, 0.137228, 0.14208, 0.132168, 0.130845, 0.134308, 0.143727, 0.141247, 0.142373, 0.123166, 0.128993, 0.137898, 0.147344, 0.139613]"
O=C1OCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 94.366685947021, None, None, None, None, None]","[-0.312577, 0.327156, -0.235207, -0.059239, -0.306842, -0.100724, -0.26224, -0.225792, 0.127804, 0.133416, 0.147392, 0.153277, 0.160609, 0.143779, 0.16467, 0.144519]"
C=CCCCCC[C@H](C)O,"[None, 99.2769438720369, 74.4156648010268, 88.0520628800195, 86.5498063339957, 88.5835630029974, None, None, None, 109.532950968039, None, 105.551406363033, 83.9556841280176, None, 95.8250168630487, None, 97.1747887220295, None, 96.0728829180293, None, 97.6975037190296, None, None, 100.827518611046, None, None, 103.670761890037]","[-0.308241, -0.093884, -0.280724, -0.276512, -0.280895, -0.282647, -0.277964, 0.055047, -0.448311, -0.467902, 0.120419, 0.127363, 0.134972, 0.138017, 0.147966, 0.143906, 0.14464, 0.140978, 0.137308, 0.166543, 0.131687, 0.14716, 0.137335, 0.112989, 0.136885, 0.13468, 0.150196, 0.308989]"
C=CC1=CCCCCC1,"[None, 109.594446849991, None, None, None, None, None, None, None, 107.604615810985, None, 106.249823880017, 105.281577493001, 77.8556691390094, None, 96.1500665250128, None, 96.1494390160144, None, 96.0540576480055, None, 87.0022403229948, None]","[-0.337326, -0.133094, 0.157499, -0.170244, -0.301049, -0.272923, -0.308771, -0.281888, -0.384496, 0.128213, 0.129826, 0.118357, 0.129369, 0.144656, 0.16233, 0.141139, 0.158257, 0.144192, 0.143615, 0.163118, 0.142681, 0.177014, 0.149526]"
CN(C)C(=O)NCCO,"[85.6097978520504, None, 92.8110911359892, None, 93.8540110939956, None, 84.0479279509631, 98.963816881007, 91.7782113220287, None, None, None, None, None, 101.090444882024, 94.2612644350375, None, 90.6919932430246, None, 105.23765186304]","[-0.410594, -0.16172, -0.350205, 0.490043, -0.507628, -0.387161, -0.285764, -0.007979, -0.485753, 0.17002, 0.164621, 0.155183, 0.145661, 0.146652, 0.188215, 0.244199, 0.142867, 0.192499, 0.103508, 0.109994, 0.343342]"
O=C1OC[C@@H]2CNN=C12,"[None, None, None, None, None, None, None, None, None, None, 96.1864620469922, None, None, 88.2503557240182, None, 89.2066794399936]","[-0.261296, 0.303724, -0.233425, -0.053881, -0.19015, -0.176652, -0.204721, -0.075143, -0.038707, 0.121168, 0.139252, 0.154971, 0.134263, 0.144934, 0.235665]"
CC(=O)O[C@H](C)N(C)N=O,"[94.9967049829998, None, 100.244562750019, None, None, None, 71.5743040489952, 45.9869970650347, None, 97.2356570950542, None, None, None, 101.90369654604, None, None, 94.1313700720444, None, None]","[-0.447722, 0.385098, -0.336417, -0.257665, 0.017867, -0.424853, 0.019934, -0.352633, 0.081727, -0.346938, 0.159924, 0.164401, 0.160509, 0.184153, 0.168261, 0.165381, 0.161509, 0.170556, 0.152539, 0.174369]"
C#CCC(CC#C)C(=O)O,"[None, None, 72.6523645109843, None, None, None, None, None, 111.545372330988, None, None, None, 91.930068500002, None, None, None, None]","[-0.130994, -0.064432, -0.391045, -0.168589, -0.326105, -0.062617, -0.18549, 0.341416, -0.307999, -0.412529, 0.208606, 0.184564, 0.203393, 0.173448, 0.200495, 0.190621, 0.207682, 0.339576]"
C=CC/C=C/C=C/C,"[None, 80.025595261024, 86.8949362840161, None, 115.846946525971, None, 102.360523097992, 109.622057246028, None, 105.990035153995, 70.6487282740136, None, 107.815458835024, 107.710664832003, None, 106.948241397002, 81.4908287759986, None, None]","[-0.298241, -0.08049, -0.343683, -0.133226, -0.10084, -0.126807, -0.098104, -0.435155, 0.12119, 0.130318, 0.139706, 0.151122, 0.148856, 0.136227, 0.117697, 0.120096, 0.125312, 0.145612, 0.14564, 0.134768]"
CCCC[C@H](OC)C(=O)O,"[89.3754793610312, 88.4329608429853, 89.7934003550104, None, None, 85.7892654260254, None, None, 110.054410947007, 99.6603518710319, None, None, 97.0938400610199, None, 97.9867853680126, None, 97.964195044034, None, None, 96.3753422560147, None, None, None]","[-0.427568, -0.226924, -0.299947, -0.341764, 0.000113, -0.368304, -0.269814, 0.298772, -0.312408, -0.377093, 0.142335, 0.143413, 0.133683, 0.127359, 0.138704, 0.14417, 0.161207, 0.170173, 0.190171, 0.169693, 0.144249, 0.151909, 0.147917, 0.359951]"
CC1=C[C@H](O)C(C)(C)C1=O,"[109.295752565996, None, None, None, None, 77.9008497870023, None, None, None, None, 90.0770344230077, None, None, 111.89991491602, None, 102.969206828025, None, None, None, None, None, None]","[-0.455364, 0.017779, -0.155336, 0.046873, -0.455639, -0.079709, -0.430833, -0.423811, 0.214778, -0.292352, 0.14244, 0.163267, 0.16139, 0.155655, 0.141693, 0.316135, 0.172485, 0.143676, 0.148902, 0.168204, 0.133834, 0.165931]"
C=CCNC[C@@H]1CCCN1,"[None, 91.7367957280263, 67.9711473709609, 84.3673300320128, None, None, None, None, None, None, 109.547383675003, None, 107.378712571021, 76.2103405410257, None, 93.3921644700202, 89.3026883170009, None, None, 94.9835272939974, None, 96.1701468129978, None, 89.3227686050216, None, 90.5238208310211]","[-0.29533, -0.121647, -0.165763, -0.366725, -0.233328, 0.041659, -0.35339, -0.235713, -0.174367, -0.395566, 0.130573, 0.126062, 0.139091, 0.116457, 0.141735, 0.2204, 0.138724, 0.128508, 0.134127, 0.148704, 0.15215, 0.131922, 0.129468, 0.126699, 0.12641, 0.209139]"
C#CC#CC#CC,"[None, 159.906235942986, None, None, None, None, None, 86.6941334040237, None, None]","[-0.306041, 0.00983, 0.069179, 0.017462, 0.053574, -0.085962, -0.493782, 0.21251, 0.174406, 0.174418, 0.174407]"
CCC[C@H](CO)[C@H](C)O,"[88.2949088630128, 85.5840699829727, None, None, 95.2571212179844, None, None, None, 98.4724773339991, None, None, 95.9825216220078, None, 95.4359612830322, None, None, 90.61920219903, None, 103.713432502, None, 100.194989539002, None, None, 104.65218596602]","[-0.424828, -0.255423, -0.407176, -0.120013, -0.076169, -0.483711, 0.036349, -0.45343, -0.51207, 0.140348, 0.143453, 0.135462, 0.147339, 0.131392, 0.168594, 0.169969, 0.163273, 0.118576, 0.131794, 0.33686, 0.149463, 0.133669, 0.146228, 0.163313, 0.316738]"
O=C(O)CC[C@H](O)CO,"[None, 109.925144093048, 93.0991177670467, 85.1485787370378, None, None, None, 97.9968255120229, 109.86364821106, 88.719732456046, None, 93.4059696680567, None, None, 108.414729930045, 89.6653885190483, None, None]","[-0.317237, 0.338979, -0.393377, -0.331247, -0.385918, 0.102773, -0.539015, -0.112324, -0.493809, 0.36892, 0.177998, 0.159069, 0.188058, 0.155971, 0.140842, 0.347336, 0.125229, 0.13928, 0.328473]"
COCCC1CC1,"[84.5555827320368, 85.956182820032, None, 97.9641950439983, None, None, None, 95.2320208579764, None, None, 94.1564704320524, None, 97.1340006370255, None, 104.79965058104, None, None, None, None]","[-0.243499, -0.309235, -0.085356, -0.295502, -0.118174, -0.26872, -0.269375, 0.122748, 0.138448, 0.124168, 0.12337, 0.128556, 0.145879, 0.135025, 0.143723, 0.133145, 0.130554, 0.132786, 0.13146]"
NNC1CCC(O)CC1,"[66.5285041800362, 66.8077456850446, None, None, None, 97.6849535390256, None, None, None, 79.498487701035, None, 77.4615934870412, 89.0899627660386, None, None, None, None, 92.406347831048, 103.742297915999, None, None, None, None]","[-0.489694, -0.293542, -0.017855, -0.317679, -0.317861, 0.079158, -0.478823, -0.375488, -0.245553, 0.231744, 0.243061, 0.208478, 0.137888, 0.151654, 0.152903, 0.150905, 0.147338, 0.128871, 0.308892, 0.151898, 0.149332, 0.155494, 0.138879]"
OCC/C=C/CCO,"[96.9055873609958, 73.9017349300046, 101.790117417005, None, None, None, None, None, 93.5797896610102, None, 86.0314839000202, None, 106.104241792028, None, None, None, None, None, None]","[-0.468069, -0.057341, -0.281538, -0.21843, -0.218421, -0.281543, -0.057338, -0.468069, 0.318949, 0.131778, 0.123185, 0.140858, 0.150537, 0.160067, 0.160066, 0.140859, 0.150539, 0.131777, 0.123185, 0.318948]"
CNC(=O)CN(C)CCO,"[99.7406730230075, 98.9280488679903, None, 82.0323690430225, 77.2369452650377, 78.6915111270036, 80.4315935839977, None, 96.1525765610065, 92.3994452319227, None, None, 110.576498435008, 88.5797979490069, None, 91.1833327900325, None, None, 90.1548455390253, None, 92.7426926550548, None, 104.971588047034]","[-0.29979, -0.300142, 0.299339, -0.392711, -0.23877, -0.290242, -0.354773, -0.277572, -0.072916, -0.464028, 0.154402, 0.154044, 0.1406, 0.222949, 0.158488, 0.170168, 0.147837, 0.147061, 0.154282, 0.191711, 0.153056, 0.137462, 0.135423, 0.324122]"
O=C1CC[C@@H]2CCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.0368738470378, None, 96.6991369000176, None, None, 96.5020990740157, None, 89.4520354590162, None, 92.7533603080279, None, 90.0117734870298, None]","[-0.288156, 0.215016, -0.287707, -0.387989, -0.045756, -0.284541, -0.165672, -0.386182, -0.094167, -0.319724, 0.166758, 0.167165, 0.178839, 0.155186, 0.142094, 0.139516, 0.136618, 0.131451, 0.131102, 0.213002, 0.14932, 0.178374, 0.155457]"
C=C(C(=O)O)c1ccoc1,"[None, None, None, None, 124.870525945982, None, None, None, None, None, 112.245672375003, None, 112.583272217007, 119.20788473001, 118.068328385998, 119.349701764009]","[-0.28828, 0.005701, 0.361473, -0.344611, -0.420361, 0.11662, -0.307515, 0.011399, -0.21828, -0.048708, 0.158335, 0.131154, 0.339614, 0.14896, 0.160445, 0.194053]"
CNC(=O)[C@H](N)C(N)=O,"[109.230491629982, 106.252333916011, None, None, None, None, 109.521028296998, None, 92.5123968519942, None, None, 118.599201000013, None, 100.10086318899, None, 124.161440775988, None]","[-0.297345, -0.35071, 0.344417, -0.411631, -0.104877, -0.614739, 0.35615, -0.47615, -0.426824, 0.15243, 0.158179, 0.141125, 0.283402, 0.17494, 0.278749, 0.242971, 0.256932, 0.292981]"
O=C/C=C/[C@H](O)CO,"[None, 96.7838506150178, None, None, None, None, 97.7006412640216, 89.8944293040407, 111.100468450041, 108.919874675018, None, 105.889633714035, 93.3513763850162, None, 104.664736146024]","[-0.272805, 0.088206, -0.048162, -0.219533, -0.038871, -0.475489, -0.037248, -0.469781, 0.094756, 0.155452, 0.168489, 0.128885, 0.327, 0.131195, 0.1363, 0.331605]"
C=C(C)C[C@H](O)CC,"[None, 98.6575924889954, 99.0485305960072, None, None, None, 90.7359188730207, 110.494922265036, None, 88.3827601230407, None, None, 88.2403155800079, None, None, 105.304795326013, 98.6268445480374, None, 100.162986580011, None, None]","[-0.346224, 0.038499, -0.430239, -0.354931, 0.061988, -0.475504, -0.247792, -0.427721, 0.124313, 0.150851, 0.149819, 0.137058, 0.154868, 0.156857, 0.173409, 0.124668, 0.322527, 0.126558, 0.1353, 0.161519, 0.13715, 0.127027]"
CC(C)COC(=O)CCN,"[88.9424981510186, None, 86.9947102150138, 94.5448985029991, 100.439090540028, None, 93.3576514750003, 78.2503723000116, 86.7255088540158, None, None, None, 95.8526272590147, None, None, None, 96.6953718460271, None, 92.8525067300273, None, 90.9429968429972, None, 99.5499102870254, None]","[-0.425839, -0.095105, -0.441392, -0.13731, -0.273452, 0.350351, -0.34489, -0.29496, -0.156868, -0.549969, 0.143102, 0.156516, 0.135637, 0.128315, 0.148643, 0.144682, 0.143339, 0.160252, 0.149269, 0.153602, 0.169677, 0.144301, 0.134059, 0.23166, 0.226378]"
CCC1=C(CC)C1C(C)=O,"[None, None, None, None, None, None, 87.3059546789771, 83.7548812480252, None, None, None, None, None, None, None, None, None, None, None, None, 86.8089675510191, 94.1947484810271, None, None]","[-0.48245, -0.222097, 0.00202, 0.001944, -0.222616, -0.482196, -0.186084, 0.237856, -0.464781, -0.310284, 0.17269, 0.150302, 0.151593, 0.142932, 0.152304, 0.142928, 0.152294, 0.172515, 0.151612, 0.150344, 0.124557, 0.153568, 0.153561, 0.157487]"
CCCc1ncc(C=O)[nH]1,"[89.3560265819733, 76.9884517009874, 109.600094430977, None, None, None, 110.785458931945, None, None, None, 99.3240070469894, None, None, 96.8076959569932, None, 86.8522656720168, None, 115.11903608599, 91.4123735749893, 98.4398468660101]","[-0.418938, -0.255259, -0.363071, 0.267937, -0.276574, -0.1079, 0.114072, 0.08749, -0.322312, -0.301953, 0.142367, 0.147011, 0.154347, 0.132938, 0.142299, 0.178115, 0.163732, 0.152947, 0.097028, 0.265724]"
C=C[C@H](C)CCC(=C)C,"[None, None, None, None, 76.5002496989715, 96.1601066689874, None, 98.2428090400082, 109.436942090996, None, 105.664985491996, None, None, None, None, 97.0787798450222, None, 85.8432311999961, None, 110.414601113025, None, 88.1443067030006, None, None]","[-0.28417, -0.151245, -0.141735, -0.41325, -0.323732, -0.315278, 0.103641, -0.301512, -0.466838, 0.130604, 0.125601, 0.150439, 0.143127, 0.150527, 0.143116, 0.13906, 0.155992, 0.157987, 0.143695, 0.174137, 0.11882, 0.113519, 0.15789, 0.137747, 0.15186]"
Cc1[nH]cnc1C[C@H](C)N,"[112.206766816994, None, None, None, None, 108.871556481997, None, None, None, None, 87.4458891860161, None, None, 90.1887310250111, 114.829754437007, 89.0485471720362, None, None, 100.219462390011, None, None, 99.952771065007, None]","[-0.461442, 0.095068, -0.30081, 0.033684, -0.302627, 0.1054, -0.431891, 0.09036, -0.498826, -0.567458, 0.161287, 0.154749, 0.155085, 0.241703, 0.153255, 0.180056, 0.153921, 0.146178, 0.147075, 0.153584, 0.139171, 0.227635, 0.224845]"
C=CCOC1CCNCC1,"[None, 95.5175374530403, 71.2185064460375, 86.4374822229939, None, None, None, None, None, None, 109.799014784045, None, 106.453136796039, 78.9500448350286, None, 93.3890269250281, None, None, None, None, 94.9847823120299, None, None, None, None]","[-0.310044, -0.088926, -0.110532, -0.289967, 0.021375, -0.261184, -0.222267, -0.355791, -0.227781, -0.269657, 0.130905, 0.125592, 0.135779, 0.128375, 0.119064, 0.122529, 0.151346, 0.141262, 0.137196, 0.139044, 0.20681, 0.142625, 0.136964, 0.140502, 0.156779]"
CC(C)(C)n1[nH]nnc1=O,"[82.1497132259759, None, None, 65.670071867992, None, None, None, None, None, None, 100.994436005017, None, None, None, None, None, None, None, None, 73.4229455630006]","[-0.441389, 0.023118, -0.413801, -0.506045, -0.077934, -0.088932, -0.035255, -0.170638, 0.287077, -0.36067, 0.189904, 0.15964, 0.153092, 0.149969, 0.199128, 0.147899, 0.174173, 0.163526, 0.171099, 0.276037]"
CC1(C)CNC(=O)[C@@H]1O,"[88.4360983879773, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.3413362410059, None, 109.194723617001, None, 106.072866342]","[-0.4309, 0.01796, -0.474512, -0.160467, -0.320508, 0.240171, -0.367001, 0.010456, -0.47954, 0.169431, 0.150327, 0.142393, 0.148719, 0.158075, 0.175369, 0.156201, 0.143576, 0.24322, 0.140853, 0.336177]"
CC(C)[C@H](C)[C@@H]1CCCO1,"[85.5031213219987, None, None, None, None, None, None, None, None, None, None, None, None, 93.9682177320283, None, None, None, None, 99.5913258810279, None, None, None, 96.7443175480462, None, 96.2197200240153, None, 91.9470112430306, None]","[-0.464714, -0.090656, -0.4631, -0.12084, -0.476903, 0.017544, -0.317159, -0.293098, -0.054477, -0.332684, 0.148414, 0.146096, 0.153515, 0.140249, 0.15155, 0.143835, 0.147173, 0.140956, 0.170765, 0.138954, 0.150387, 0.145006, 0.147728, 0.15929, 0.144669, 0.142122, 0.113297, 0.112081]"
NNCCC1CCCCC1,"[66.0836002990181, 66.0013966200116, 80.2747163340014, 86.0465441160179, None, None, None, None, None, None, 79.8643254480388, None, 77.7954282750188, 89.7607698870215, None, 96.5723800820166, None, 95.1874677190176, None, None, None, None, 97.5029759290213, None, None, None, None, None]","[-0.463735, -0.252096, -0.210224, -0.298652, -0.140384, -0.306612, -0.272873, -0.276434, -0.276774, -0.324661, 0.239095, 0.212497, 0.214798, 0.137818, 0.124657, 0.143032, 0.159174, 0.145829, 0.148829, 0.145202, 0.140601, 0.144199, 0.141373, 0.140958, 0.144425, 0.140828, 0.14771, 0.151421]"
CCN1CC(N)CN1CC,"[None, None, None, None, 86.9250567160113, None, None, None, None, None, None, None, None, None, None, None, None, 91.9200283559917, 98.9117336339959, None, None, None, None, None, None, None, None]","[-0.44718, -0.140194, -0.129472, -0.259206, 0.012675, -0.582406, -0.287014, -0.171847, -0.180272, -0.410012, 0.152814, 0.140838, 0.133534, 0.120724, 0.115956, 0.156303, 0.155425, 0.141962, 0.233594, 0.231865, 0.166887, 0.145628, 0.129528, 0.149881, 0.139465, 0.142172, 0.138352]"
C=C1CC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.646530097002, None, 83.0614838029924, None, 96.0339773600205, None, None, 94.7814693960082, None, 95.8883952719957, None, 95.5576980290102, None, None]","[-0.330314, 0.006587, -0.311057, -0.298343, -0.093467, -0.31849, -0.287022, -0.270243, -0.075116, 0.119211, 0.125838, 0.160142, 0.143391, 0.143958, 0.14783, 0.12995, 0.140345, 0.145553, 0.150293, 0.135568, 0.140487, 0.144126, 0.150772]"
CC[C@@H]1OC=N[C@H]1C(N)=O,"[91.1814502630372, None, None, None, None, None, None, 106.909335839029, None, None, 100.620440641033, None, None, 98.7730541449893, None, None, 111.778178170042, None, 118.432283606042, None]","[-0.434612, -0.260291, 0.014103, -0.281503, 0.1286, -0.338548, -0.005894, 0.29455, -0.482606, -0.372575, 0.144129, 0.141691, 0.152532, 0.136469, 0.157274, 0.15793, 0.153602, 0.157607, 0.256873, 0.28067]"
COCO/C(C)=C\C(C)=O,"[87.8631826710327, 89.8617988360518, None, 95.6254690009818, 98.5164029640309, None, 100.579025047031, 86.4757602720399, None, 98.0758916460373, None, None, 96.2736857980574, None, 91.2529862890707, None, None, 110.833777125037, 94.9207763940488, None, None]","[-0.260009, -0.304215, 0.039072, -0.302389, 0.271108, -0.50537, -0.263553, 0.269064, -0.453253, -0.320118, 0.145803, 0.136402, 0.151436, 0.14819, 0.143799, 0.18977, 0.172851, 0.153969, 0.145117, 0.156658, 0.151813, 0.133857]"
CN(C)c1nnno1,"[None, None, 116.211529255014, None, None, None, None, None, None, None, None, None, None, None]","[-0.326927, -0.191439, -0.332719, 0.398642, -0.272909, -0.033825, -0.023573, -0.19377, 0.14727, 0.188774, 0.155473, 0.175811, 0.158482, 0.150711]"
CCc1cc(N)nc(N)c1,"[80.4152783500032, 100.554552195986, None, None, 106.984009410018, None, None, None, None, None, 100.164241598008, None, None, 88.134266559026, None, 113.62744719301, 95.6901024279613, None, None, None, None]","[-0.398973, -0.360845, 0.100814, -0.298425, 0.34795, -0.539549, -0.341133, 0.348243, -0.538255, -0.300363, 0.137952, 0.140951, 0.143797, 0.143824, 0.142939, 0.1484, 0.246667, 0.240139, 0.246664, 0.24001, 0.149194]"
c1cnn(-c2ccn[nH]2)c1,"[None, None, None, 118.629948941007, None, None, None, None, None, None, None, 119.638983413028, None, 119.574977495047, 115.562684949047, 105.157330711029, 118.856479690042]","[-0.221025, -0.089237, -0.281652, 0.100759, 0.24654, -0.251856, -0.101275, -0.230626, -0.124226, -0.092678, 0.150294, 0.151955, 0.150095, 0.146275, 0.278081, 0.168578]"
COC(=O)[C@@H]1C[C@@H]1C,"[91.2435736539874, 98.5007152389991, None, None, None, None, None, None, 98.1367600190263, None, None, None, 105.724598847024, None, None, 97.4741105150229, None, None]","[-0.2496, -0.293817, 0.378587, -0.341026, -0.190493, -0.242728, -0.093041, -0.44362, 0.153566, 0.152505, 0.141694, 0.14997, 0.14162, 0.154873, 0.136655, 0.15098, 0.149047, 0.144826]"
CC[C@H](C#CCO)CO,"[91.0132778509981, None, None, None, 120.750929361003, 82.3009428949864, None, 98.248456620994, 100.367554513994, None, None, 98.2208462249924, None, None, 82.4452699650144, None, 103.986398917025, 94.3070725919932, None, 103.732885281023]","[-0.428527, -0.257467, -0.165869, -0.014536, -0.139253, -0.09688, -0.45103, -0.054639, -0.466714, 0.139189, 0.153601, 0.14423, 0.14288, 0.142871, 0.163878, 0.144147, 0.144426, 0.317218, 0.133151, 0.125661, 0.323664]"
CCC(=O)NCCC(C)C,"[86.6828382420165, 87.5469181349751, None, 98.823882373968, 96.4688410969927, 82.2896477329793, 86.719233763996, 87.0493034980187, None, 99.8266417560045, None, None, 91.9990944900061, None, 106.267394132009, 91.1061491830133, None, 97.2996630129996, None, 94.2669120159875, None, None, None, None, None, None]","[-0.415341, -0.320259, 0.370723, -0.395143, -0.362092, -0.259569, -0.267696, -0.12158, -0.428725, -0.442488, 0.136643, 0.142777, 0.156959, 0.138278, 0.154873, 0.243677, 0.175619, 0.18288, 0.148199, 0.181638, 0.125102, 0.13977, 0.146873, 0.141243, 0.150723, 0.130239, 0.146676]"
CCN(N=O)C(=O)NC,"[83.0294808439662, 78.6526055689948, 48.2880725680036, None, 77.1785869280067, None, None, 102.813584596025, None, None, None, 94.9358366099752, None, 112.209904362022, 93.3683191280091, None, None]","[-0.416209, -0.206183, -0.012045, 0.068937, -0.331645, 0.423812, -0.391586, -0.366955, -0.293762, 0.154091, 0.143879, 0.157462, 0.175928, 0.163343, 0.272376, 0.139894, 0.159902, 0.158761]"
CCCC[C@@H]1COCO1,"[89.3334362579946, 87.8456124190057, 89.2706853580104, None, None, None, None, None, None, 99.8191116480235, None, None, 96.9350802840283, None, 97.546274050019, None, 98.7648965280456, None, None, 94.1545879050214, None, 92.442115844029, None]","[-0.425942, -0.236686, -0.283681, -0.326271, -0.003733, -0.009919, -0.3299, 0.109419, -0.320645, 0.14132, 0.13509, 0.138088, 0.126891, 0.132699, 0.131748, 0.161591, 0.147895, 0.151903, 0.124726, 0.112582, 0.107123, 0.092131, 0.123571]"
C=CCN(CC#N)CC=C,"[None, 93.6299903809905, 70.7641899300074, 74.8762564069697, None, None, None, None, None, 109.887493553, None, 106.788226602013, 79.6980355630306, None, 81.9489103460191, None, None, None, None, None, None]","[-0.283619, -0.137762, -0.280218, -0.169535, -0.222518, -0.220106, 0.039658, -0.258984, -0.136767, -0.278969, 0.137462, 0.144566, 0.151166, 0.176527, 0.182238, 0.206744, 0.195638, 0.158524, 0.17506, 0.149423, 0.134756, 0.136716]"
CCc1cc(=O)o[nH]1,"[80.715227651995, 108.509483788912, None, None, None, None, None, None, 100.113413368994, None, None, 87.6479470840054, None, 120.766617085999, 79.153985260013]","[-0.406619, -0.301589, 0.166516, -0.259119, 0.28143, -0.309597, -0.190146, -0.160328, 0.153112, 0.14825, 0.154128, 0.1544, 0.148977, 0.16582, 0.254764]"
CC1=C[C@H](C)N=NC=C1,"[100.643030965012, None, None, None, None, None, None, None, None, 90.5144081960092, None, None, 109.196606143997, None, None, None, None, 108.067089943995, 106.26676662301]","[-0.478234, 0.130716, -0.219305, -0.02594, -0.446174, -0.082711, -0.103704, -0.134169, -0.139685, 0.140097, 0.161484, 0.152983, 0.149531, 0.159257, 0.149758, 0.151504, 0.144811, 0.145115, 0.144667]"
C1CC(=NN=C2CCC2)C1,"[None, None, None, 54.2964712430291, None, None, None, None, None, None, None, 99.2355282780344, None, 86.6326375220362, None, None, None, None, None, None, None, None, None]","[-0.267164, -0.244786, 0.018127, -0.098357, -0.098376, 0.018051, -0.273785, -0.267269, -0.244721, -0.273916, 0.13889, 0.13247, 0.140405, 0.14636, 0.156007, 0.151948, 0.138905, 0.132469, 0.146365, 0.140399, 0.151962, 0.156015]"
CCCC[C@@H]1CCCCN1,"[89.412502392009, 86.2981752249533, 88.6017607639871, None, None, None, None, None, None, None, 100.348101735008, None, None, 97.328528426998, None, 96.0459000309904, None, 97.4690904429999, None, None, 98.7510913300091, None, 97.5142710909928, None, 98.6168044039914, None, 90.5846892040101, None, 93.8527560759988]","[-0.426609, -0.243394, -0.310049, -0.306724, 0.000418, -0.304748, -0.259513, -0.251675, -0.213387, -0.375741, 0.141476, 0.135621, 0.134693, 0.132618, 0.131689, 0.132582, 0.143158, 0.148844, 0.139893, 0.137212, 0.137375, 0.148125, 0.139231, 0.138455, 0.135073, 0.135843, 0.13259, 0.134303, 0.212642]"
CO/N=C/c1ccccn1,"[63.6576505050078, 54.8643668880221, None, 110.996929465017, None, None, None, None, None, None, None, None, None, 106.199623160037, 112.977975378009, 110.528180241988, 112.548131713024, 106.308809726047]","[-0.224889, -0.218187, -0.069391, -0.065422, 0.174199, -0.189877, -0.095892, -0.141661, -0.073164, -0.238714, 0.135465, 0.13648, 0.135429, 0.134492, 0.161569, 0.151541, 0.144965, 0.143058]"
CC(=O)C1=CCC(C)(C)C1,"[None, None, 100.252092857965, None, None, None, 84.7281477069935, None, None, None, 95.2684163799915, None, None, 111.226597759008, 79.7639240080069, None, None, None, None, None, None, None, None, None]","[-0.514555, 0.242303, -0.30159, -0.000116, -0.16717, -0.271894, 0.056365, -0.447585, -0.486665, -0.29722, 0.161194, 0.164042, 0.164267, 0.161267, 0.14958, 0.152299, 0.149806, 0.144016, 0.154163, 0.152005, 0.161768, 0.147708, 0.169828, 0.156182]"
C1CC1NC1CC1,"[None, None, 88.4806515269719, None, None, None, None, None, None, None, None, None, 98.25849676504, 88.2164702380325, None, None, None, None, None]","[-0.238381, -0.276269, -0.039084, -0.400762, -0.039153, -0.238411, -0.276252, 0.129236, 0.133128, 0.135605, 0.135098, 0.112746, 0.216654, 0.112752, 0.129241, 0.133147, 0.135606, 0.135099]"
CCCNC1CC1,"[89.2587626870405, 80.8225316910094, 79.2794870599815, 93.1988916980088, None, None, None, 100.119688458978, None, None, 97.1452957990326, None, 90.6562252299722, None, 90.6612453020309, 97.8242605370306, None, None, None, None]","[-0.432188, -0.234819, -0.154803, -0.37639, -0.076145, -0.237984, -0.269594, 0.134197, 0.142801, 0.137012, 0.118478, 0.138354, 0.136532, 0.112106, 0.209168, 0.115203, 0.129112, 0.139318, 0.135275, 0.134366]"
C=C(C(C)=O)[C@H](O)CC,"[None, 94.0215559969649, 85.0651200400345, None, None, None, None, 89.6898613699865, 107.556297618036, None, 95.3951731980282, None, None, None, 106.834662268003, 96.9620631710315, None, 98.8031745770202, None, None]","[-0.279139, -0.047622, 0.29418, -0.525259, -0.312632, 0.067863, -0.475588, -0.328454, -0.411288, 0.168957, 0.143713, 0.162971, 0.170056, 0.167738, 0.149719, 0.315135, 0.172413, 0.136397, 0.143466, 0.144546, 0.14283]"
C=c1occ(C)c1=C,"[None, None, None, None, 111.912465095988, None, None, None, 113.309300129993, None, 115.757840248018, 88.3720924699962, None, None, 111.072858054004, None]","[-0.420221, 0.247669, -0.267916, 0.018763, 0.011646, -0.522684, 0.128424, -0.363508, 0.148165, 0.137214, 0.14847, 0.164103, 0.164081, 0.142231, 0.138123, 0.12544]"
C[C@]12CCCN(CC1)O2,"[None, None, None, None, None, None, None, None, None, None, 101.507738367005, None, None, 98.6280995660342, None, 96.6533287430263, None, 98.1863332300081, None, 95.0776536440095, None, 98.4963226760102, None]","[-0.441888, 0.228457, -0.354608, -0.284733, -0.263315, -0.003965, -0.235074, -0.346538, -0.28081, 0.151579, 0.150732, 0.145895, 0.154543, 0.153246, 0.146278, 0.158282, 0.159779, 0.156414, 0.138577, 0.158916, 0.159282, 0.14895]"
C1C[C@@H]2CCN(C1)O2,"[None, None, None, None, None, None, None, None, None, 96.6426610900175, None, 98.5383657790468, None, None, 98.4950676580134, None, 95.22888331302, None, 98.1430351090461, None]","[-0.286835, -0.326198, 0.089678, -0.330503, -0.245586, -0.006273, -0.262167, -0.285252, 0.154136, 0.146856, 0.148867, 0.14898, 0.139191, 0.146244, 0.152207, 0.141917, 0.159264, 0.156701, 0.158774]"
OCCC1CCC(O)CC1,"[93.7755724689796, 85.0174293559766, 86.613184743014, None, None, None, 96.7907532140003, None, None, None, 102.97485440901, 92.5983655849912, None, 97.0825448990127, None, 93.8383233689995, None, None, None, None, 92.4358407540092, 103.15871454601, None, None, None, None]","[-0.466769, -0.115248, -0.231185, -0.158527, -0.33929, -0.318664, 0.049513, -0.458239, -0.265604, -0.32457, 0.310043, 0.12304, 0.118507, 0.144964, 0.149783, 0.146179, 0.148203, 0.157902, 0.135156, 0.161652, 0.119567, 0.305019, 0.15311, 0.150635, 0.150195, 0.15463]"
CCCC[C@@H]1OC[C@H](C)O1,"[89.325906149978, 87.1421748299626, 90.4353420619948, None, None, None, None, None, None, None, None, None, None, 97.1340006370255, None, 96.2724307800249, None, 99.3095743400258, None, None, 93.8094579550011, None, None, 102.077516538993, None, None]","[-0.424196, -0.236541, -0.302635, -0.255121, 0.204043, -0.327507, -0.014116, -0.019021, -0.43851, -0.306835, 0.134431, 0.140594, 0.137069, 0.132339, 0.12793, 0.159181, 0.131687, 0.140629, 0.147943, 0.094945, 0.106347, 0.111622, 0.116516, 0.141499, 0.145691, 0.152015]"
C#Cc1cc(C)ccc1C,"[None, 139.377279007988, None, None, 103.128594113979, None, None, None, 105.167370854968, None, 128.247151875017, 112.048007040003, 89.901959411986, None, None, 110.953003834985, 110.947356253999, 89.3579091090042, None, None]","[-0.161566, -0.12886, 0.1197, -0.229071, 0.103836, -0.482502, -0.169937, -0.149258, 0.026821, -0.491226, 0.204607, 0.153775, 0.15289, 0.141761, 0.159111, 0.142875, 0.139121, 0.1673, 0.167277, 0.133347]"
C[C@]1(O)C=CC(=O)CO1,"[None, None, None, None, None, None, None, None, None, 101.921266798031, None, None, 104.829143504037, 109.115657483023, 111.523409516008, 82.5368862790328, None]","[-0.432499, 0.276026, -0.440981, -0.12969, -0.203572, 0.250487, -0.288698, -0.159825, -0.297616, 0.154276, 0.153057, 0.157268, 0.319844, 0.161525, 0.160862, 0.160037, 0.159498]"
C=C(C)/C(C)=C/CCC,"[None, None, 105.117170135023, None, None, 95.768541053013, 69.0153223469998, 89.4206600090241, 110.33176992502, None, 88.4430009870312, None, None, 87.2626565580151, None, None, 106.304417163022, 79.0742916170359, None, 96.9714758060434, None, 99.422525960026, None, None]","[-0.317793, 0.050965, -0.473327, 0.064298, -0.51079, -0.115397, -0.394658, -0.213029, -0.42179, 0.11486, 0.140038, 0.162576, 0.135486, 0.157484, 0.141875, 0.168934, 0.165431, 0.158557, 0.156424, 0.14833, 0.134704, 0.134278, 0.135827, 0.135329, 0.141387]"
C=CCNc1nn[nH]n1,"[None, None, 68.0244856359332, 114.056035839998, None, None, None, None, None, 109.836037815023, None, 107.625951117038, 76.9169156750253, None, 94.2179663140398, 92.2193501490207]","[-0.29117, -0.127126, -0.161707, -0.38161, 0.297963, -0.222795, -0.100371, 0.022318, -0.27541, 0.135262, 0.130749, 0.148072, 0.176512, 0.136135, 0.244841, 0.268337]"
CC1(C)CC(CO)C1,"[88.5979957100323, None, None, None, 86.5159208480099, None, None, None, 100.723352117023, None, None, None, None, None, None, None, 96.9463754460355, 93.5220588330133, None, 103.77241834803, None, None]","[-0.430394, 0.076454, -0.462926, -0.355236, -0.125041, -0.08749, -0.46316, -0.316265, 0.146948, 0.146038, 0.133995, 0.149618, 0.148694, 0.150088, 0.153911, 0.150773, 0.145445, 0.129029, 0.110964, 0.311019, 0.144376, 0.14316]"
COCCOC(=O)[C@H](C)O,"[88.4618262568767, 86.0465441159108, 86.2304042528747, None, 102.083164119872, None, None, None, None, 95.64994185192, None, None, 93.4342075728784, None, 99.1483045269336, None, None, 101.569234248885, None, None, 108.608630210876]","[-0.245568, -0.29867, -0.131814, -0.122557, -0.254285, 0.345751, -0.37465, 0.030118, -0.395235, -0.476608, 0.129769, 0.143632, 0.127176, 0.166225, 0.128095, 0.165786, 0.152856, 0.134237, 0.130876, 0.151691, 0.155964, 0.337209]"
CCCc1n[nH]c(=O)n1N,"[90.1084098729998, 77.4691235949865, 112.75960224599, None, None, None, None, None, 62.1371961979942, None, 100.546394579042, None, None, 98.2904997240305, None, 87.2450863060238, None, 94.9747421680196, 84.7632882110118, None]","[-0.425254, -0.263749, -0.305542, 0.179497, -0.201157, -0.206108, 0.285924, -0.386782, -0.066267, -0.470439, 0.152992, 0.144088, 0.14222, 0.153172, 0.139243, 0.174187, 0.160982, 0.261827, 0.266937, 0.264229]"
NO[C@H](CCO)C(=O)O,"[56.9075361920001, None, None, 87.9729967459694, 95.824389353979, None, None, 112.511108682011, 84.9640910910042, None, None, 99.9929316410127, None, 89.8636813629757, None, 107.259485861001, None]","[-0.452474, -0.245954, -0.072756, -0.258247, -0.135317, -0.483868, 0.360008, -0.324171, -0.390265, 0.261229, 0.2735, 0.179549, 0.154558, 0.162966, 0.118907, 0.16801, 0.318802, 0.365525]"
N=C1O[C@@H]2CCCC[C@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 102.974226900012, None, 100.044387379025, None, 97.2852303060004, None, None, None, None, None, None]","[-0.364653, 0.2858, -0.259701, 0.024131, -0.29459, -0.300888, -0.300544, -0.293838, 0.024649, -0.289767, 0.223243, 0.141811, 0.159448, 0.159666, 0.157572, 0.156102, 0.157273, 0.156025, 0.159116, 0.157046, 0.142098]"
N[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, 100.921644961022, None, None, 96.6414060720207, None, 95.6537069060175, None, 109.79085716703]","[-0.532711, 0.060448, -0.281736, -0.286212, 0.268876, -0.349585, -0.308531, 0.227471, 0.231425, 0.13246, 0.141678, 0.139824, 0.157251, 0.153891, 0.24545]"
CC(=O)N[C@@H]1CCC(=O)N1,"[89.596990038007, None, 98.7529738570043, None, None, None, None, None, None, None, 97.3322934810242, None, None, 107.765258115008, None, 96.0571951929976, None, 94.1520778690278, None, None]","[-0.452993, 0.380425, -0.396024, -0.387962, 0.101937, -0.276112, -0.308637, 0.270309, -0.334593, -0.358836, 0.163162, 0.124025, 0.165406, 0.241905, 0.17172, 0.172099, 0.152602, 0.161404, 0.160786, 0.249375]"
C=NOc1ccccc1,"[None, 36.1294581840251, 78.6883735820472, None, None, None, None, None, None, 107.776553277051, None, 113.132970101046, 110.784831423017, 112.031691806044, None, None]","[-0.186472, -0.034347, -0.202474, 0.253224, -0.196575, -0.124777, -0.170188, -0.122289, -0.233655, 0.144314, 0.130462, 0.166035, 0.143337, 0.140628, 0.142051, 0.150726]"
CCNCCCC(=O)O,"[86.0716444760258, 84.0811859279861, 83.9010908449415, 82.0449192230621, 86.4035967370438, 96.1142985120318, None, 111.817711237014, 100.747197458999, None, None, 93.1687712660492, None, 93.3607890200281, 92.9315728640417, None, 96.5315919970483, None, 93.3243934980487, None, 112.590802325024]","[-0.427358, -0.132005, -0.490051, -0.199164, -0.302188, -0.340207, 0.33031, -0.326762, -0.403936, 0.147205, 0.159151, 0.136964, 0.145285, 0.13174, 0.249001, 0.169927, 0.145228, 0.169647, 0.153471, 0.158388, 0.160005, 0.36535]"
COC/C=C(C)/C=C/C=O,"[85.0255869728846, 63.3075004830001, 97.2726801259964, None, None, 114.307039440006, None, 98.7749366719845, None, 95.7679135440145, None, None, None, None, 109.20162621602, 89.9810255460361, None, None, 108.207651960032, 111.08038816202, 89.4112473740122]","[-0.254623, -0.303677, -0.176106, -0.082973, 0.110869, -0.545692, -0.150851, -0.110876, 0.073135, -0.285861, 0.12769, 0.146069, 0.127675, 0.146394, 0.146498, 0.153865, 0.176084, 0.175931, 0.144926, 0.142474, 0.158775, 0.080276]"
C(=C1CCCCC1)[C@@H]1CO1,"[None, None, None, None, None, None, None, None, None, None, None, 108.282953040021, 84.1960200750172, None, 97.9008166350156, None, None, None, None, None, None, None, None, 102.297144689009, None]","[-0.132913, 0.040817, -0.346536, -0.254705, -0.28263, -0.256921, -0.347669, 0.028475, -0.073376, -0.327618, 0.141191, 0.161196, 0.132562, 0.146665, 0.140085, 0.143821, 0.14329, 0.146362, 0.139527, 0.156245, 0.14237, 0.137131, 0.109326, 0.113307]"
CCn1cccc(C)c1=O,"[84.8461193990524, 83.1976532560053, None, None, None, None, 107.885112334026, None, None, None, 101.633240167045, None, None, None, None, 111.248560574059, 114.662209534002, 109.886866044037, 86.8139876230421, None, None]","[-0.409445, -0.200717, -0.075537, -0.039858, -0.233887, -0.085413, -0.045623, -0.430345, 0.274154, -0.418097, 0.17801, 0.141859, 0.133307, 0.171039, 0.140756, 0.161586, 0.146173, 0.143271, 0.15898, 0.159972, 0.129813]"
O=C1C[C@@H]2CC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, 92.0907108040245, None, None, 97.371199039033, None, 97.3548838050028, None, None, 92.1195762180229, None]","[-0.271845, 0.213692, -0.348503, 0.07797, -0.310196, -0.310425, 0.078164, -0.348523, -0.330234, 0.165398, 0.161267, 0.140393, 0.160171, 0.1477, 0.160206, 0.147701, 0.140416, 0.161275, 0.165374]"
CCN1CCCNC1,"[80.596628451116, None, None, None, None, None, None, None, 100.643658474118, None, None, 89.8291683681341, None, 89.8448560931302, None, 98.362663259098, None, 93.7818475591065, None, 95.8557648041138, 88.6394113041061, None]","[-0.435103, -0.234173, -0.145543, -0.231472, -0.274938, -0.199169, -0.33203, -0.234482, 0.14307, 0.145538, 0.145113, 0.147212, 0.146978, 0.142739, 0.145747, 0.136477, 0.129947, 0.146459, 0.138301, 0.204826, 0.167251, 0.147252]"
CCc1nncnn1,"[81.5134190999772, 105.543248745982, None, None, None, None, None, None, 101.249204659015, None, None, 87.3774907050105, None, 111.441205837001]","[-0.444413, -0.248983, 0.178645, -0.110127, -0.111162, 0.016557, -0.111102, -0.11013, 0.148415, 0.157283, 0.157211, 0.154693, 0.154671, 0.168441]"
CCCCOC1=NCCO1,"[89.1978943140158, 88.5867005479895, 89.2374273809873, 72.5369028549905, 113.278552188999, None, None, None, None, None, 100.289115889014, None, None, 97.0342267060277, None, 98.1342499830326, None, 96.6319934370088, None, 88.2641609220191, None, None, None]","[-0.427482, -0.254782, -0.240222, -0.101943, -0.254054, 0.383663, -0.323284, -0.171311, -0.08434, -0.284058, 0.143107, 0.138536, 0.138497, 0.132522, 0.132535, 0.142105, 0.14207, 0.141788, 0.141236, 0.127247, 0.130048, 0.125268, 0.122854]"
CCOC1=NCCCO1,"[90.2590120329763, 76.3314497780053, 106.408583657009, None, None, None, None, None, None, 101.397924292032, None, None, 96.3245140270361, None, 87.5557032609886, None, 99.0541781770286, None, 95.1768000660088, None]","[-0.401943, -0.07648, -0.263955, 0.390088, -0.324144, -0.168892, -0.322933, -0.10667, -0.27042, 0.134977, 0.142151, 0.142201, 0.13366, 0.130265, 0.138125, 0.14135, 0.1552, 0.142088, 0.143447, 0.141885]"
CCOC=C=CCOCC,"[88.0746532039981, 63.1838812099912, 73.943150524007, None, None, None, None, 85.3111035679842, 87.58958874701, 101.487030570021, None, None, 94.0454013390474, None, None, 84.7231276350419, 80.639299063044, None, 93.7780825050446, None, 101.30630797805, None, None]","[-0.41411, -0.06674, -0.264575, -0.018879, -0.042542, -0.180306, -0.078313, -0.297923, -0.070976, -0.406967, 0.132491, 0.146899, 0.142847, 0.116804, 0.125729, 0.133598, 0.149772, 0.130186, 0.129495, 0.111966, 0.110212, 0.129391, 0.141819, 0.140122]"
COc1cocc1C,"[61.4776842391256, None, None, None, None, None, 111.829006398985, None, 97.1860838840367, None, None, 118.309291842032, 117.448977003028, 90.5426461010449, None, None]","[-0.292086, -0.297033, 0.187899, -0.102899, -0.232347, -0.013136, -0.017152, -0.444094, 0.14669, 0.148901, 0.146679, 0.170613, 0.150488, 0.154602, 0.154605, 0.138271]"
CN1CCCN=C1NN,"[79.1426900979702, None, None, None, None, None, 82.7006661280116, 64.7444960930104, None, 89.9013319030233, None, None, 89.4225425360193, None, 97.7414293490257, None, 85.5664997310171, None, 74.5650119430064, 83.4649720900081, None]","[-0.407021, -0.184404, -0.191825, -0.302989, -0.188868, -0.381699, 0.362448, -0.307297, -0.456569, 0.176974, 0.147467, 0.160377, 0.14102, 0.148999, 0.13903, 0.147382, 0.132687, 0.136413, 0.241956, 0.239063, 0.246854]"
CCCNC(=O)C(=O)O,"[None, 84.9496583839693, 105.863905844993, None, None, 91.8095867719852, None, 116.228471997971, None, None, None, 97.7451944029805, None, 90.5457836460013, None, 114.95713876397, None]","[-0.444674, -0.228389, -0.207197, -0.324598, 0.265901, -0.416176, 0.310148, -0.310895, -0.366616, 0.150946, 0.14386, 0.137164, 0.137768, 0.163288, 0.170329, 0.172772, 0.281475, 0.364894]"
Cc1cc2c(c(=O)[nH]1)CC2,"[104.751959896982, None, None, None, None, None, None, None, None, None, None, 87.8550250540176, None, None, 115.093308217019, None, 91.1550948850325, None, 92.9949512730243, None]","[-0.490252, 0.257169, -0.290649, 0.054087, -0.058683, 0.181543, -0.365368, -0.276427, -0.214913, -0.235058, 0.149942, 0.16649, 0.166509, 0.152668, 0.247813, 0.138457, 0.138472, 0.139097, 0.139103]"
CC(C)C[C@H](N)C=O,"[88.0301000650036, None, 87.1283696319974, None, None, None, None, None, None, None, 95.6009961500079, None, None, None, 98.8100771760028, None, None, 101.423652161003, None, 88.2246278550119]","[-0.483666, -0.014741, -0.427957, -0.397432, -0.039363, -0.538607, 0.104171, -0.270726, 0.145048, 0.16749, 0.145463, 0.130334, 0.139002, 0.146678, 0.140831, 0.164683, 0.160919, 0.162509, 0.238332, 0.237368, 0.089664]"
CCC(CC)CCC#N,"[None, 84.8913000469383, None, None, 86.9087414820525, 81.6502160620242, None, None, None, None, None, None, None, 94.6578501230349, None, None, None, None, None, 96.7418075120169, None, 90.5526862450196, None]","[-0.439075, -0.304172, -0.095097, -0.303301, -0.439215, -0.39328, -0.267731, -0.196407, 0.033364, 0.143605, 0.150517, 0.150693, 0.150697, 0.147482, 0.156615, 0.14733, 0.150321, 0.150465, 0.143795, 0.150562, 0.197704, 0.197532, 0.183756, 0.18384]"
CCc1cccc(CN)n1,"[79.9490391630032, None, None, None, None, None, 91.3628003640074, 77.8776319539896, None, None, 100.404577545008, None, None, None, None, None, 110.07511874399, 112.125190647022, 74.891316623003, None, 100.445365630012, None]","[-0.416753, -0.293654, 0.180301, -0.188671, -0.110889, -0.204569, 0.12282, -0.175843, -0.517261, -0.277523, 0.149651, 0.138285, 0.137092, 0.146438, 0.127826, 0.146476, 0.146182, 0.147923, 0.136505, 0.146969, 0.220719, 0.237975]"
CC(C)(N)CCCN,"[81.772580316965, None, 86.4506599119963, 79.746981265014, 88.4260582440027, 80.0400279679875, 86.6389126120204, None, None, None, None, None, None, 100.635500856995, None, 96.1494390160144, None, 95.1993903900231, None, 90.6668928830166, None, 99.4131133250141, None]","[-0.486301, 0.136166, -0.409293, -0.555152, -0.286706, -0.320497, -0.17864, -0.556367, 0.16751, 0.142806, 0.147788, 0.138397, 0.13831, 0.138336, 0.227501, 0.227336, 0.158324, 0.14107, 0.148703, 0.165936, 0.13585, 0.124995, 0.226818, 0.227109]"
COC(OC)/C(C)=C/C#N,"[None, None, None, None, 95.4685917510212, 104.390514713003, None, None, None, None, None, None, None, None, None, None, 84.3961954460112, None, None, 107.113276264013]","[-0.269612, -0.310534, 0.122666, -0.289234, -0.246016, 0.043086, -0.444141, -0.096887, -0.243096, 0.025625, 0.153663, 0.136661, 0.158038, 0.141411, 0.147865, 0.156253, 0.117868, 0.179875, 0.162732, 0.148582, 0.205196]"
COc1c(C)ncnc1C,"[63.763072017027, None, None, 96.2598806000209, None, None, None, None, None, None, 95.6574719600437, None, None, 91.3659379090352, None, None, 107.184184781048, None, None, None]","[-0.234486, -0.335711, 0.042286, 0.201722, -0.505127, -0.24016, 0.024714, -0.240329, 0.203548, -0.50705, 0.150667, 0.143024, 0.142516, 0.16433, 0.164372, 0.176593, 0.142821, 0.16435, 0.164908, 0.177011]"
CNC/C=C/CN,"[83.4197914420152, 69.2462456589875, 92.3781099260122, None, 92.8851371980162, 72.9253309260085, 91.4663393490314, None, None, 93.2516024540184, 77.0926181950454, None, 107.873817172019, 108.069599980024, 76.8842852070363, None, 100.358769388052, None]","[-0.328232, -0.357585, -0.17975, -0.150667, -0.133725, -0.157561, -0.548769, 0.139805, 0.122977, 0.139901, 0.210995, 0.139484, 0.11953, 0.137784, 0.137502, 0.117871, 0.133192, 0.23134, 0.225909]"
C[C@H](O)[C@@H]1CNCCN1,"[None, None, None, None, None, None, None, None, None, 100.068232721001, None, None, None, None, None, 91.6269816530181, None, 93.9274296469886, 90.5338609749958, None, 92.7765781410049, None, 93.2917630299883]","[-0.450868, 0.104987, -0.479413, -0.101457, -0.236899, -0.354814, -0.205676, -0.190573, -0.39696, 0.155842, 0.136751, 0.145204, 0.107521, 0.328701, 0.160698, 0.152494, 0.140914, 0.21097, 0.131435, 0.133705, 0.145054, 0.143795, 0.21859]"
CO[C@@H]1C[C@H](C)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 97.1402757270096, None, None, None, 98.7034006460225, None, None, 101.193983867012, None, None]","[-0.256171, -0.288313, 0.181659, -0.30567, -0.161296, -0.437271, 0.308539, -0.29028, -0.239528, 0.122769, 0.163745, 0.144273, 0.116921, 0.167157, 0.154566, 0.157463, 0.146514, 0.167583, 0.147339]"
C[C@@H]1OCN(C)C1=O,"[None, None, None, None, 93.8640512379702, None, None, None, 101.997195387017, None, None, None, 89.9032144300185, None, 92.6278585080237, None, None]","[-0.41318, 0.022282, -0.319676, 0.016694, -0.148422, -0.337502, 0.241321, -0.37213, 0.139336, 0.158055, 0.150998, 0.130471, 0.124016, 0.130808, 0.181779, 0.146198, 0.148953]"
CC(C)(C)c1oncc1N,"[71.5222208019841, None, None, 105.287852582985, None, None, None, None, 106.46443195801, None, 99.0711209200215, None, None, None, None, None, None, None, None, None, 85.4347228410288, None]","[-0.436396, -0.144937, -0.385568, -0.394969, 0.200112, -0.140912, -0.131528, -0.118669, 0.109842, -0.552688, 0.150705, 0.161083, 0.160784, 0.116327, 0.16282, 0.154794, 0.158383, 0.147056, 0.149819, 0.150675, 0.240151, 0.243115]"
CCCC1=C[C@H](C)CC1,"[89.6917438969817, 74.3372261759751, 103.781203473972, None, None, None, None, None, None, 100.069487738998, None, None, 97.7659021999995, None, 84.9063602630073, None, 112.763367300016, None, 100.673151397007, None, None, 95.7095552069835, None, 85.3763645039977, None]","[-0.431689, -0.270541, -0.302829, 0.081546, -0.228381, -0.047738, -0.447411, -0.312841, -0.287797, 0.142263, 0.136662, 0.136234, 0.141827, 0.143115, 0.146261, 0.142324, 0.157619, 0.122864, 0.138635, 0.143329, 0.137229, 0.138591, 0.137047, 0.140159, 0.143523]"
C#C[C@H](O)[C@H](C)CCC,"[None, None, None, None, None, None, 86.8070850239525, 88.6494514479737, 131.344536299009, None, 105.172390926991, None, 99.2926315969973, None, None, 97.1547084340089, None, 96.5177867990118, None, 99.4444887750062, None, None]","[-0.178349, -0.170959, 0.07446, -0.465379, -0.109726, -0.450535, -0.323288, -0.252704, -0.432872, 0.208227, 0.172435, 0.31873, 0.147463, 0.139454, 0.152142, 0.165733, 0.163003, 0.145632, 0.143014, 0.135505, 0.138082, 0.141642, 0.138292]"
C=CCCC/C=N/N(C)C,"[None, 99.5524203229834, 74.7840125839529, 71.9445343589879, 91.5428954470164, None, 58.3238240049913, 71.2166239189709, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.310015, -0.091889, -0.27765, -0.288834, -0.282369, -0.120603, -0.115127, -0.069876, -0.315228, -0.388817, 0.120175, 0.127874, 0.134742, 0.150458, 0.141546, 0.142981, 0.151464, 0.1466, 0.151136, 0.113975, 0.13631, 0.154594, 0.130765, 0.147602, 0.156319, 0.153868]"
CC(C)N1C=C(N)OC1,"[83.91803358797, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8225068270194, 70.6455907290215, None, 88.3388344930089, None]","[-0.44791, -0.067068, -0.439504, -0.14833, -0.296657, 0.333062, -0.544279, -0.318702, -0.023813, 0.141141, 0.14097, 0.152047, 0.135474, 0.157737, 0.158653, 0.140957, 0.15896, 0.245631, 0.252955, 0.149984, 0.118693]"
CCOC(C=O)=C(C)C,"[87.9071083009574, 60.5031627618751, None, 92.401955267952, None, None, 98.9732295159833, None, 101.495188187001, None, None, 93.598614931034, None, None, 79.2029309620322, None, None, None, None, None]","[-0.405473, -0.083568, -0.321841, 0.140637, 0.082727, -0.289681, 0.057965, -0.449792, -0.420542, 0.151824, 0.136063, 0.132158, 0.1197, 0.151368, 0.084071, 0.150471, 0.155059, 0.167272, 0.12718, 0.158192, 0.156209]"
CO/N=C(\C)C(N)=O,"[None, 55.2622075940164, None, None, 96.5767726450412, 105.270909840028, None, 97.145923308031, None, None, 88.0181773940337, None, None, 118.864009798023, None]","[-0.231361, -0.215884, -0.117604, 0.130543, -0.455887, 0.296035, -0.487174, -0.36526, 0.139692, 0.13815, 0.138179, 0.177841, 0.160153, 0.160212, 0.258212, 0.274153]"
CCC/C=C/[C@H](C)CC,"[89.5681246239728, 73.9626033029579, 99.5461452329993, None, None, None, None, 90.0098909599989, 99.2593736200099, None, None, 97.0285791250063, None, 84.1113063600171, None, 105.983760064011, 106.503337515984, None, 100.504978985004, None, None, 97.2682875630075, None, 99.8021689049949, None, None]","[-0.424906, -0.238151, -0.289782, -0.100609, -0.193957, -0.162833, -0.413993, -0.240454, -0.425457, 0.135429, 0.136053, 0.141025, 0.131039, 0.133338, 0.13579, 0.143317, 0.136223, 0.144617, 0.13858, 0.141046, 0.138448, 0.14675, 0.134361, 0.132438, 0.146898, 0.140694, 0.134095]"
CN1CC[C@H](NN)C1,"[None, None, None, None, None, 67.3988591630146, None, None, None, None, None, 90.0582091530196, None, 98.6406497460382, None, None, 78.0997701400351, 80.4378686740175, None, 89.4689782020091, None]","[-0.359922, -0.171566, -0.214245, -0.261191, 0.048088, -0.300816, -0.460862, -0.326016, 0.142588, 0.14255, 0.131036, 0.144915, 0.137461, 0.135481, 0.118807, 0.130071, 0.216923, 0.238097, 0.217186, 0.136668, 0.154748]"
CCCCC(=O)CCOC,"[89.4419953150416, 87.7778414469985, 83.2516190300118, 84.9176554249788, None, 85.3180061670024, 81.1155783940186, 85.9944608690067, 86.5818092929862, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.427232, -0.255953, -0.262035, -0.359097, 0.25104, -0.306969, -0.312988, -0.106813, -0.311713, -0.24796, 0.130772, 0.137981, 0.141705, 0.152695, 0.12386, 0.157738, 0.138018, 0.169052, 0.18647, 0.154603, 0.159647, 0.12856, 0.154605, 0.12803, 0.134926, 0.141058]"
CCOc1nccnc1N,"[89.7231193470452, 65.4567188079957, 104.896286967046, None, None, None, None, None, 109.514125698015, None, 101.450007539044, None, None, 95.7672860350161, None, 109.38109379003, 108.498816136046, 96.6539562520604, None]","[-0.408027, -0.092464, -0.320571, 0.285693, -0.258249, -0.107343, -0.081684, -0.250305, 0.259934, -0.520811, 0.140899, 0.14484, 0.140799, 0.13874, 0.137316, 0.13643, 0.139711, 0.262688, 0.252403]"
C=CCN1C(=O)CNC1=O,"[None, 94.3271528800138, 95.7974064670114, None, None, None, None, None, None, None, 110.083903870004, None, None, None, None, None, None, None]","[-0.276976, -0.108323, -0.26702, -0.126217, 0.233602, -0.325269, -0.134717, -0.375008, 0.3534, -0.353297, 0.136433, 0.135236, 0.164198, 0.185866, 0.182408, 0.160323, 0.158661, 0.2567]"
Cc1[nH]c(O)c(C)c1C,"[110.494922265036, None, None, 116.266750046945, None, 109.551776237992, None, 108.81759070799, None, 83.7818641350285, None, None, 74.2387072630099, None, None, None, None, None, None, None]","[-0.481669, 0.158211, -0.328014, 0.232932, -0.434429, -0.03951, -0.463704, 9.9e-05, -0.484458, 0.137235, 0.149342, 0.149128, 0.241843, 0.325637, 0.158813, 0.158264, 0.094119, 0.12287, 0.151459, 0.151832]"
CN(C)CCOCN(C)C,"[78.7322992119719, None, 79.227403813006, None, None, 81.177074276006, 81.123736010998, 81.8867869549976, None, 91.6815749359873, None, None, None, None, None, 88.9851687630179, None, 92.6491938139699, None, 94.5191706340284, None, 92.4659611860044, None, None, None, None, None]","[-0.361275, -0.195099, -0.349595, -0.200345, -0.091888, -0.317781, -0.078592, -0.214048, -0.342443, -0.341817, 0.146672, 0.134497, 0.141937, 0.130863, 0.141729, 0.139964, 0.143298, 0.140007, 0.115228, 0.127275, 0.142644, 0.142056, 0.132173, 0.139202, 0.1522, 0.152831, 0.131141, 0.139163]"
CC(C)[C@@H]1CNC(=O)C1,"[88.7856209009866, None, None, None, None, None, None, None, None, None, None, None, 95.9542837170077, None, None, None, None, 92.1314988890285, None, 108.32562365202, 94.6911081000223, None]","[-0.436856, -0.157639, -0.429098, -0.122256, -0.175284, -0.324659, 0.276224, -0.350368, -0.329478, 0.14759, 0.148955, 0.147979, 0.136571, 0.144983, 0.14662, 0.153855, 0.152625, 0.14517, 0.154248, 0.239198, 0.168458, 0.163165]"
COC(=O)NC1CC(C)C1,"[None, 100.240170187031, None, 103.490039298029, 100.170516688028, None, None, 90.8074548990184, None, None, 97.9447422650474, None, None, 106.786971584017, 93.6933687900445, None, None, 97.1697686500422, 99.4645690629912, None, None, None, None]","[-0.24389, -0.323918, 0.491545, -0.409125, -0.377857, -0.052466, -0.269789, -0.071379, -0.443366, -0.269528, 0.149575, 0.149534, 0.138324, 0.241548, 0.177384, 0.138404, 0.141393, 0.137557, 0.126201, 0.145056, 0.145042, 0.138388, 0.141369]"
C=COC#CCCC,"[None, 63.595527114022, 91.0214354679775, None, 116.697848729998, None, None, 113.328125400017, None, 110.888370408006, 88.0401402090139, None, 98.4373368300165, None, 100.352494297997, None, None]","[-0.357484, 0.081861, -0.23766, 0.303973, -0.252054, -0.352703, -0.22006, -0.433362, 0.14999, 0.14228, 0.14719, 0.161105, 0.171812, 0.133211, 0.139517, 0.147798, 0.140469, 0.134117]"
CCOc1cc(N)ccn1,"[89.176559008034, 80.1724323669743, 104.845458737996, None, None, 108.271657878049, None, None, None, None, 101.300032887923, None, None, 95.4641991880323, None, 114.722450398028, 98.6607300340232, None, 114.013365228035, 106.114281936038]","[-0.403347, -0.08179, -0.279426, 0.319035, -0.291553, 0.328174, -0.534199, -0.234498, -0.101416, -0.308479, 0.134898, 0.139445, 0.140148, 0.131745, 0.131124, 0.15029, 0.245337, 0.245501, 0.135618, 0.133395]"
CC(=O)CC1CC(C)C1,"[85.3343214009969, None, 83.7774715720039, 84.0598506220043, None, None, 90.1140574539856, None, None, 95.0230603610403, None, None, 89.5461618090283, None, 97.1967515370097, None, None, 96.5736351000135, 100.092078063012, None, None, None, None]","[-0.459932, 0.290602, -0.29825, -0.410485, -0.07576, -0.285882, -0.058594, -0.442882, -0.311728, 0.149774, 0.159114, 0.158853, 0.160432, 0.173339, 0.153769, 0.13238, 0.137646, 0.131583, 0.141065, 0.143233, 0.124853, 0.1364, 0.150469]"
COCn1c(C)cnc1C,"[86.5146658300487, 81.9219274590159, None, None, 111.326371690041, None, None, None, 108.84018103204, None, 97.6360078370421, None, None, None, None, 87.2337911440166, None, None, 115.47044112603, 89.2386823989485, None, None]","[-0.288729, -0.292705, -0.096677, -0.111099, 0.081555, -0.489592, -0.127058, -0.282977, 0.236179, -0.529751, 0.153512, 0.169141, 0.13042, 0.15866, 0.177599, 0.157876, 0.163351, 0.155974, 0.135848, 0.157662, 0.167493, 0.173319]"
CC(=O)CC(=O)NO,"[87.5607233330472, None, None, 84.6986547839966, None, 82.6724282229759, 75.9637295040063, None, None, None, None, None, None, 78.3281834160291]","[-0.466389, 0.317, -0.335878, -0.386437, 0.307438, -0.428292, -0.132559, -0.395924, 0.165833, 0.161353, 0.173937, 0.182352, 0.192689, 0.292827, 0.352051]"
CC(C)C(=CC=O)C(C)C,"[71.0283712189825, None, None, None, 95.8162317370352, None, None, None, None, None, None, None, 83.1160770860329, None, None, None, None, 86.2335417980094, None, None, None, None, None, None, None]","[-0.420679, -0.172873, -0.420997, 0.12224, -0.131712, 0.070677, -0.295035, -0.279404, -0.390576, -0.390671, 0.145371, 0.15254, 0.15945, 0.112576, 0.152598, 0.159506, 0.145477, 0.158284, 0.08567, 0.147357, 0.149155, 0.148511, 0.14741, 0.149178, 0.148505, 0.147441]"
CNCCNC=O,"[81.5516971490589, 84.4212958060192, 75.8005771640259, None, 101.635122694004, None, 91.9557963689727, None, None, 91.9777591840243, 90.2533644520262, None, 89.6540933570411, None, 106.637624442037, 93.8703263280257]","[-0.325656, -0.376638, -0.166562, -0.177065, -0.365927, 0.209293, -0.372769, 0.12928, 0.138502, 0.141432, 0.205428, 0.136755, 0.161896, 0.168057, 0.149809, 0.253826, 0.090339]"
CCOC(=O)C(OC)OC,"[91.7656611420961, None, 99.5386151250896, None, 85.3192611851062, 76.1607673301152, None, None, None, 101.523426092001, None, None, 98.7636415101201, None, None, None, None, None, None, None, None]","[-0.404752, -0.098608, -0.248748, 0.30895, -0.331433, 0.203323, -0.310864, -0.259115, -0.308201, -0.266974, 0.13861, 0.147562, 0.143014, 0.141702, 0.142659, 0.140362, 0.140685, 0.133378, 0.157474, 0.147678, 0.151766, 0.131531]"
CCN1CC(OC)=CC1=O,"[82.3511436150024, 93.0840575509777, None, None, 108.801275474032, 66.9746630790156, None, None, None, None, 100.34935675304, None, None, None, None, 78.6155825380169, None, 98.5841739360381, None, None, 118.192575168041]","[-0.407426, -0.204257, -0.142072, -0.177575, 0.19397, -0.275915, -0.290015, -0.248892, 0.245528, -0.384328, 0.138632, 0.127049, 0.161597, 0.171059, 0.139202, 0.155562, 0.154689, 0.157323, 0.157055, 0.157329, 0.171486]"
CN(C)CCCNCC#N,"[77.3888024429753, None, 76.927583327927, 78.7366917749965, 81.7656777179467, 85.0607274769743, 74.9584600859761, None, None, 91.6884775349699, None, None, None, None, None, 90.7277612559343, None, 97.054306993977, None, 91.9212833739885, None, 95.2044104620105, 79.3836535539682, None]","[-0.348705, -0.200127, -0.358693, -0.247665, -0.336164, -0.16946, -0.348359, -0.121711, -0.203405, 0.030815, 0.141923, 0.131248, 0.140716, 0.141379, 0.145214, 0.146672, 0.15525, 0.15244, 0.165304, 0.159015, 0.141996, 0.140301, 0.220529, 0.16558, 0.155906]"
CCOCCOC(=O)O,"[87.8016867890096, 87.6341418859689, 86.498978105017, 86.7688069750135, 93.9770028579704, 103.27354869297, None, 113.969439598003, 101.383491584997, None, None, 93.9123694310266, None, 93.4768781850204, None, 99.242430877017, None, 112.32160096399]","[-0.408209, -0.074198, -0.299782, -0.130454, -0.118957, -0.304896, 0.483387, -0.344968, -0.397806, 0.141222, 0.140632, 0.132388, 0.11858, 0.113193, 0.125869, 0.164311, 0.169026, 0.147963, 0.3427]"
CCC[C@@H]1CCO[C@@H]1O,"[89.2079344579905, 87.7910191359652, None, None, None, None, None, None, None, 99.5536753410159, None, None, 97.0241865620174, None, 97.7853549790218, None, None, 97.3209983190171, None, 93.5923398410142, None, None, 104.730624591001]","[-0.432246, -0.252068, -0.294732, -0.140765, -0.3203, -0.047864, -0.321729, 0.153923, -0.460108, 0.140218, 0.134685, 0.140241, 0.130364, 0.145895, 0.142031, 0.160649, 0.147194, 0.14632, 0.151145, 0.115788, 0.118109, 0.128706, 0.314544]"
CN1C(=O)CC=NC1=O,"[105.80680252603, None, None, None, None, None, None, None, None, 95.7679135440145, None, None, 84.8705922500262, None, 100.44850317504]","[-0.33216, -0.17322, 0.273815, -0.340023, -0.308736, -0.04516, -0.165663, 0.339138, -0.294957, 0.182347, 0.164206, 0.164219, 0.187357, 0.18734, 0.161497]"
C[C@H](O)CCCN(C)N=O,"[None, None, None, 88.3024389709938, 78.1129478289662, 69.8618319880028, 68.9117833619759, 43.6827840169668, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.423391, 0.047525, -0.473616, -0.395836, -0.187673, -0.307475, 0.032972, -0.353695, 0.055851, -0.373469, 0.146402, 0.131772, 0.156763, 0.124976, 0.313871, 0.150664, 0.183812, 0.139144, 0.16896, 0.213066, 0.158677, 0.14918, 0.173024, 0.168498]"
C=Cn1cnc(CC)c1,"[None, 94.4081015410234, None, None, None, None, 79.2713294430021, None, None, 112.100717796012, None, 108.72722941204, 115.140371392043, None, None, 100.739039842019, None, None, 118.624301360021]","[-0.349203, 0.01265, -0.040401, -0.013535, -0.306928, 0.07604, -0.286939, -0.415953, -0.112063, 0.134856, 0.141601, 0.141396, 0.163342, 0.142692, 0.125302, 0.133042, 0.159385, 0.133129, 0.161588]"
C[C@@H]1C=C(CO)C(=O)C1,"[None, None, None, 104.620183006994, None, None, None, None, None, 101.15256827301, None, None, None, 110.459781761018, 75.7541414980004, None, None, 91.6087838919928, None]","[-0.453238, -0.049657, -0.156017, -0.015315, -0.088965, -0.470821, 0.193352, -0.302988, -0.331812, 0.151752, 0.145765, 0.146737, 0.135077, 0.17909, 0.136688, 0.137743, 0.317511, 0.165256, 0.159841]"
O=NNc1ncccn1,"[None, 43.8873519509854, 83.1035269059576, None, None, None, None, None, None, 84.7764659000142, 105.955522159011, None, None]","[-0.302153, 0.159297, -0.175839, 0.332158, -0.274595, -0.027154, -0.1767, -0.02831, -0.225919, 0.249441, 0.159085, 0.151134, 0.159555]"
C=CCNC(=O)CO,"[None, 92.7357900559653, None, 101.565469195002, None, 86.0026184859861, 92.8236413159931, 109.476475158003, None, 107.588928086025, 78.1769537470186, None, None, 82.4013443350183, None, 102.469082155003]","[-0.300884, -0.092679, -0.213536, -0.347064, 0.305442, -0.396628, -0.119436, -0.488078, 0.12511, 0.134665, 0.158108, 0.180162, 0.15297, 0.263837, 0.15024, 0.1578, 0.329971]"
C[C@H](N)C(=O)OCC(N)=O,"[None, None, None, None, 97.9221519409618, None, 85.1561088450188, 104.015264330987, None, 102.187958123035, None, None, None, 100.317981303048, None, 90.7258787290104, None, 112.981740432035, None]","[-0.41228, -0.046705, -0.514749, 0.319115, -0.332745, -0.260616, -0.190797, 0.349619, -0.505171, -0.346746, 0.153219, 0.159609, 0.149511, 0.146945, 0.238797, 0.226608, 0.174626, 0.169912, 0.257666, 0.264181]"
O=C(CO)CCCCO,"[None, 83.8684603770238, 89.4495254230226, 89.0924728020323, 83.1750629320267, 89.871211471028, 87.2701866660674, 95.6060162220309, 76.6464592960661, None, 105.415864419054, 86.835950438058, None, 95.4955746380601, None, 96.8346788440321, None, 91.1356421060459, None, 104.158963892053]","[-0.344911, 0.255135, -0.065882, -0.487025, -0.347124, -0.278716, -0.295207, -0.104698, -0.485777, 0.126332, 0.137446, 0.33354, 0.173163, 0.17691, 0.150999, 0.160176, 0.141433, 0.182391, 0.127931, 0.126455, 0.317429]"
CO[C@H](CN)c1ccco1,"[84.3585449059993, None, None, 89.6082852000498, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.25583, -0.328168, -0.01299, -0.148596, -0.556481, 0.233746, -0.268936, -0.159992, -0.050623, -0.24974, 0.151116, 0.140587, 0.133792, 0.158755, 0.142784, 0.133968, 0.227202, 0.24338, 0.164503, 0.144594, 0.156929]"
C=C1CN1CCCC,"[None, None, None, 70.994485732961, 85.0450397520138, 88.147444247957, 89.2600177050016, None, 108.788097784994, None, 100.168634160997, None, 93.7448245280216, None, 97.9403497020228, None, 97.0743872819976, None, 100.071997774991, None, None]","[-0.387412, 0.139302, -0.180056, -0.238521, -0.187506, -0.290624, -0.232384, -0.42654, 0.132045, 0.136676, 0.136151, 0.133104, 0.1448, 0.150168, 0.142568, 0.141976, 0.124789, 0.151112, 0.141652, 0.132435, 0.136264]"
C[C@](O)(C(N)=O)C1CC1,"[None, None, None, 101.490168115013, None, None, None, None, None, 101.997822896016, None, None, 103.595460810013, 113.574108928038, None, 106.186445471035, None, None, None, None]","[-0.398587, 0.090261, -0.482201, 0.330532, -0.496658, -0.368755, -0.2116, -0.208371, -0.286395, 0.151225, 0.165646, 0.147763, 0.321402, 0.275619, 0.256399, 0.169043, 0.139078, 0.147192, 0.116185, 0.142224]"
CC[C@H](O)c1cc[nH]c1,"[91.4744969660108, None, None, None, None, None, None, None, None, 100.079527883008, None, None, 98.6757902500208, None, None, 104.370434425018, 117.627189559006, 117.957259292993, 95.5338526869991, 117.83364002002]","[-0.463731, -0.199745, -0.011251, -0.466379, -0.051814, -0.28272, -0.037618, -0.26375, -0.106133, 0.143145, 0.136016, 0.159544, 0.132878, 0.136596, 0.14354, 0.309498, 0.147345, 0.1579, 0.241671, 0.175008]"
CC(=O)CCC(=O)OO,"[87.5368779910005, None, 85.3631868149953, 81.5134191000129, None, None, 84.3629374689882, 52.5287783899977, 95.1686424489938, None, None, 93.6375204890071, None, 93.8916616340075, None, None]","[-0.459202, 0.276258, -0.29587, -0.342461, -0.30991, 0.360619, -0.381848, -0.103795, -0.310826, 0.148654, 0.161855, 0.171185, 0.184408, 0.177699, 0.178076, 0.193877, 0.351282]"
CCC[C@H](C#N)C(=O)O,"[90.4315770080043, None, None, None, None, None, None, 111.829633907983, 99.8442120079958, None, None, 97.9491348280006, None, 99.212310444986, None, None, None]","[-0.428896, -0.263229, -0.310384, -0.092307, -0.224548, 0.057978, 0.297971, -0.265933, -0.40597, 0.143979, 0.138159, 0.150819, 0.143855, 0.166319, 0.174467, 0.180766, 0.191035, 0.345919]"
C[C@@H]1CC(C(=O)O)=CO1,"[None, None, None, 117.479097434988, None, None, None, None, None, 101.955779793015, None, None, None, 86.096117326964, None, 112.068714836986, 114.425638641028]","[-0.450513, 0.092636, -0.293307, -0.133003, 0.312792, -0.338168, -0.427927, 0.093604, -0.270825, 0.152414, 0.148434, 0.152683, 0.128716, 0.168446, 0.154509, 0.337071, 0.172438]"
O=C(O)CNCCCO,"[None, 111.623183447005, 84.1546044810505, 75.8225399789704, 82.5030007930113, 83.8226522200325, 86.3446108910144, 94.3309179340043, None, 76.1130766460216, None, 92.8104636270621, 89.5430242640362, None, 97.7878650150154, None, 92.2613932520216, None, 105.430297126017]","[-0.315192, 0.319082, -0.383947, -0.211471, -0.472265, -0.15681, -0.271489, -0.109735, -0.472278, 0.351975, 0.166025, 0.161848, 0.240297, 0.133175, 0.165222, 0.145074, 0.143524, 0.123705, 0.126468, 0.316794]"
COc1cc(C)ccn1,"[78.1876213999917, 105.050026671979, None, None, 103.276686237997, None, None, None, None, 97.2946429410123, None, None, 113.797502132009, 91.3119721349931, None, None, 113.36703095799, 106.468824520999]","[-0.240421, -0.281964, 0.337173, -0.24158, 0.147984, -0.471632, -0.187893, -0.085605, -0.292302, 0.142537, 0.142536, 0.141975, 0.150549, 0.159522, 0.142577, 0.159468, 0.140635, 0.136442]"
CCON(C)C,"[87.422043844005, 54.3975001919881, 53.8980030280008, 66.729307059993, None, 101.262382348018, None, None, 93.7241167310025, None, 94.7180909870255, None, None, None, None, None]","[-0.415196, -0.032531, -0.284461, -0.122909, -0.302343, -0.302197, 0.140249, 0.140319, 0.131212, 0.113708, 0.113111, 0.13843, 0.137463, 0.134693, 0.134717, 0.138071, 0.137663]"
CCCCN(C)CC(C)C,"[89.7833602109644, 87.0957391639728, 79.876248118973, 77.9454029259612, 77.9021048049991, 78.9186693850008, 78.8621935750007, 87.518680229975, None, 99.8881376379919, None, None, 97.6291052380239, None, 96.9808884410197, None, 90.6279873250078, None, 90.9768823290187, None, None, 91.8384521860193, None, 93.9807679119966, None, None, None, None, None, None]","[-0.421877, -0.228656, -0.326812, -0.230876, -0.169274, -0.367458, -0.311569, -0.106406, -0.438644, -0.427637, 0.13423, 0.132615, 0.141154, 0.129128, 0.143895, 0.145715, 0.156946, 0.148147, 0.143361, 0.151731, 0.140708, 0.138116, 0.14938, 0.169803, 0.13852, 0.145189, 0.140957, 0.14074, 0.158007, 0.135677, 0.14519]"
OCCc1cccnn1,"[98.4229041229459, 80.4146508410405, 103.868427225001, None, None, None, None, None, None, None, 96.1230836380096, None, 91.6972626610191, None, 110.974966650037, 111.008852136023, 109.965304669018]","[-0.487418, -0.056429, -0.338711, 0.213842, -0.174005, -0.108172, -0.070832, -0.186499, -0.171088, 0.345806, 0.126602, 0.13239, 0.14509, 0.162111, 0.162554, 0.152455, 0.152306]"
CC(C)=CCOC(=O)NO,"[97.855635986987, None, None, None, None, 100.281585780997, None, 82.3448685249825, 70.8244307939623, 87.8845179769788, None, None, None, None, None, None, None, None, None, None]","[-0.431501, 0.059911, -0.434841, -0.120535, -0.161014, -0.281232, 0.436281, -0.421354, -0.17063, -0.395354, 0.137075, 0.149844, 0.147589, 0.149428, 0.158645, 0.129558, 0.142301, 0.137513, 0.162191, 0.257934, 0.348195]"
CC(CO)=C1CC1,"[None, None, 82.6925085109966, None, None, None, None, 88.1279914690418, None, None, 81.4180377320397, None, None, 96.4669585700331, None, None, None]","[-0.448259, 0.020897, -0.058901, -0.465871, -0.07629, -0.261815, -0.268266, 0.145307, 0.14368, 0.155934, 0.12278, 0.129016, 0.309903, 0.137661, 0.138128, 0.139274, 0.136823]"
C1CCC(C[C@@H]2CO2)C1,"[None, None, None, 82.4295822400183, None, None, None, None, None, None, None, None, None, None, None, None, 92.8744695450075, 95.8143492100043, None, None, 102.633489513016, None, None, None]","[-0.239757, -0.283868, -0.264794, -0.11824, -0.35697, 0.062657, -0.072007, -0.332006, -0.358609, 0.132332, 0.136315, 0.138163, 0.143085, 0.141102, 0.142252, 0.13889, 0.153421, 0.164129, 0.145036, 0.110454, 0.111543, 0.153222, 0.153652]"
CNC(=O)NCC(C)(C)C,"[90.8633032000201, 95.1868402100192, None, 95.1159316930555, None, None, 87.6805775520657, None, None, 92.9736159670425, None, None, 100.161104053052, 100.558944759046, None, None, 99.7871086890329, None, None, None, None, None, None, None, None]","[-0.300366, -0.410734, 0.495688, -0.427608, -0.422781, -0.2556, 0.049258, -0.432491, -0.450045, -0.461873, 0.14607, 0.166612, 0.134856, 0.225036, 0.236239, 0.200217, 0.167568, 0.148588, 0.142554, 0.152837, 0.148044, 0.169591, 0.142984, 0.151401, 0.140271, 0.143682]"
NCCC(CO)CO,"[88.8232714410342, 82.7063137090331, 90.8953061590106, 84.5750355110234, None, None, None, 101.483893025029, None, 91.359662819051, None, 94.5969817500459, None, 92.254490653039, None, None, None, None, None, None]","[-0.621912, -0.203621, -0.284739, -0.12544, -0.118906, -0.495574, -0.121817, -0.476653, 0.246697, 0.248428, 0.134938, 0.169893, 0.168237, 0.153998, 0.133515, 0.129799, 0.122524, 0.359158, 0.123897, 0.143995, 0.313583]"
CCCCC(=O)C[C@H](C)O,"[89.2964132270168, 90.1046448190094, 82.8700935580119, 86.7506092140237, None, 87.475382109013, None, None, None, 99.5731281200381, None, None, 97.056817030042, None, 100.265898056037, None, 89.5511818810156, None, 94.0378712309238, None, None, 101.483893025029, None, None, 108.094700339925]","[-0.428099, -0.230028, -0.266208, -0.372129, 0.306554, -0.354897, -0.361661, 0.070622, -0.417584, -0.479849, 0.138713, 0.138611, 0.142215, 0.128548, 0.128502, 0.147874, 0.152294, 0.170525, 0.167053, 0.174464, 0.160053, 0.12525, 0.129413, 0.152075, 0.141214, 0.336475]"
CNCCc1cccn1C,"[81.4983588840153, 82.3781265020056, 66.3973547990107, None, None, None, None, None, 77.3994700960197, None, 91.603136311007, None, None, 91.7982916100137, 89.0454096270084, None, 84.3629374689882, None, 115.372549721992, 117.384343576013, 117.622796996017, 92.1503241590166, None, None]","[-0.325744, -0.352524, -0.156896, -0.421182, 0.128297, -0.206367, -0.242275, -0.114239, -0.073129, -0.348476, 0.1392, 0.139193, 0.12553, 0.206914, 0.130002, 0.137688, 0.159012, 0.173503, 0.13294, 0.132506, 0.162129, 0.149008, 0.154419, 0.17049]"
CN1CCC/C1=C\C=O,"[75.6556225849638, None, None, None, None, None, 105.071361978032, None, None, 90.3600409820066, None, None, None, None, 96.8447189880068, None, 89.5750272229911, None, 110.841934742016, 86.0917247640108]","[-0.379145, -0.115496, -0.178113, -0.292676, -0.33532, 0.178698, -0.228765, 0.045136, -0.333636, 0.147018, 0.167561, 0.17233, 0.142774, 0.145989, 0.152978, 0.149332, 0.168341, 0.177769, 0.148907, 0.066318]"
CCc1nc(C#N)c(C)[nH]1,"[None, None, None, None, None, None, None, 114.714292781013, None, None, 99.6120336780112, None, None, None, None, 87.7452109790452, None, None, 93.4172648300282]","[-0.414576, -0.341707, 0.283828, -0.286174, 0.169293, -0.29903, 0.026103, 0.139298, -0.449472, -0.322729, 0.161125, 0.125376, 0.148485, 0.168901, 0.150892, 0.159396, 0.159603, 0.170223, 0.251163]"
CC(C)=CCCCN,"[97.8976790899879, None, None, 98.9644443900768, 73.10668102705, 81.6721788770758, 86.7895147720682, 87.1220945420846, None, None, None, None, None, 106.195230597084, None, None, 97.7200940430795, None, 90.4441271880797, None, 98.202648464074, None]","[-0.458294, 0.054333, -0.436047, -0.142346, -0.373654, -0.215834, -0.17871, -0.55405, 0.133061, 0.154785, 0.155819, 0.141753, 0.14513, 0.132241, 0.132186, 0.1488, 0.166499, 0.131732, 0.146687, 0.137016, 0.129542, 0.224593, 0.224756]"
c1nnc2n1CCC2,"[None, None, None, None, None, None, None, None, None, 117.494157651021, None, None, 96.5033540920482, None, None, None]","[-0.02515, -0.18823, -0.15882, 0.106643, -0.082274, -0.182257, -0.293569, -0.268566, 0.158464, 0.153317, 0.151734, 0.15332, 0.154894, 0.162973, 0.157521]"
CCCC[C@H](N)C(C)C,"[89.0673724419887, 86.1425529929538, 86.963334764986, None, None, None, 87.772193865977, None, 100.10713827901, None, None, 96.2398003120003, None, 96.5811652079945, None, 96.4807637679983, None, None, 98.7316385509868, None, 94.9722321319903, None, None, None, None, None, None]","[-0.428389, -0.239812, -0.291741, -0.396507, 0.113348, -0.595297, -0.084645, -0.506161, -0.465059, 0.14172, 0.135692, 0.134934, 0.131062, 0.132598, 0.141133, 0.124437, 0.172711, 0.147652, 0.142201, 0.228506, 0.234576, 0.126035, 0.148861, 0.153239, 0.147808, 0.164917, 0.138369, 0.147813]"
OOc1ccc(O)cc1,"[20.2465778849971, 83.5270954810296, None, None, None, 112.279557861025, None, None, None, 82.6962735650227, 113.171875659019, 111.754332828031, None, None, None]","[-0.328325, -0.173612, 0.20433, -0.20478, -0.180141, 0.220121, -0.431959, -0.184333, -0.200132, 0.344343, 0.154055, 0.155791, 0.320066, 0.139468, 0.165106]"
CCCC(N)(N)C(=O)O,"[None, None, None, 69.222400317012, None, 86.3508859809985, None, 109.962167124026, 100.422775306033, None, None, 96.7311398590082, None, 98.6375122010105, None, None, None, None, None, None]","[-0.440519, -0.255162, -0.285286, 0.1278, -0.52242, -0.628763, 0.311206, -0.316041, -0.378842, 0.137257, 0.150082, 0.144863, 0.160705, 0.105276, 0.157194, 0.162826, 0.243882, 0.250816, 0.255614, 0.254571, 0.364941]"
CC[C@H](C)[C@H](C)NC,"[87.7966667170223, None, None, None, None, None, 81.6690413320124, 99.0842986090239, None, None, 95.7145752790422, None, None, 99.0579432310191, None, None, None, 99.1916026480383, None, None, 92.789755830043, 90.3744736890415, None, None]","[-0.431471, -0.341237, -0.123757, -0.459988, 0.001621, -0.521534, -0.365601, -0.349526, 0.149384, 0.1392, 0.147138, 0.156965, 0.144431, 0.142288, 0.161828, 0.137673, 0.151046, 0.151648, 0.149035, 0.15406, 0.172435, 0.21416, 0.153164, 0.13948, 0.127557]"
C#CCCCC(=O)NC,"[None, 126.715402405996, 80.5388976229764, 88.4536686399686, 89.8398360210002, None, 99.7475756219901, 99.1985052470209, 131.550359250988, 90.3669435809892, None, 98.8351775360108, None, 93.9337047370084, None, 108.566587108018, 92.5080042890053, None, None]","[-0.160722, -0.090753, -0.373013, -0.239624, -0.354384, 0.313906, -0.384263, -0.340151, -0.292962, 0.205866, 0.198498, 0.167836, 0.167019, 0.15126, 0.17216, 0.162936, 0.249069, 0.136519, 0.147107, 0.163698]"
Cc1nccc(N)c1C,"[97.9817652959896, None, None, None, None, 106.987146955046, None, 103.658211709997, None, 92.1089085650498, None, None, 105.563956543037, 112.867533794038, 96.0873156250285, None, 89.0177992310068, None, None]","[-0.555555, 0.216898, -0.256509, -0.084235, -0.223302, 0.266845, -0.54424, 0.02822, -0.581629, 0.158093, 0.160622, 0.158641, 0.13398, 0.130161, 0.251084, 0.241645, 0.157692, 0.176973, 0.164616]"
CC1(N)CNC1,"[86.399831682982, 89.7752025940207, None, None, None, None, None, None, None, 98.6864579029939, None, None, None, 93.7893776670161, None, None]","[-0.445825, 0.15336, -0.571804, -0.170583, -0.386246, -0.151986, 0.157666, 0.138026, 0.126726, 0.241355, 0.225079, 0.12119, 0.128584, 0.2078, 0.109805, 0.116853]"
CC(C)[C@@H]1O[C@@H]1CO,"[86.2561321219881, None, None, None, None, None, 92.3555196019979, None, None, None, None, 93.4103622310099, None, None, None, None, None, 89.2989232630104, None, 103.90356772902]","[-0.417613, -0.175209, -0.426584, 0.029375, -0.343969, -0.001353, -0.061741, -0.467582, 0.14315, 0.143126, 0.14959, 0.13265, 0.14626, 0.139304, 0.159831, 0.147128, 0.12702, 0.123874, 0.128155, 0.324586]"
COC1(C=O)CCC1,"[81.9903259399146, 77.7734654600029, 80.5552128569709, None, None, None, None, None, 94.8799883090091, None, None, 90.7585091969993, None, None, 99.6540767810121, None, None, None]","[-0.244417, -0.305049, 0.180625, 0.026368, -0.264774, -0.272982, -0.275251, -0.308558, 0.134318, 0.150086, 0.135114, 0.133651, 0.142424, 0.155039, 0.167836, 0.133048, 0.153153, 0.15937]"
C[C@@H]1CCC(C)(C)OO1,"[None, None, None, None, 87.6768124979682, None, None, None, None, 101.581784428996, None, None, None, 98.1649979240264, None, 98.3896461460299, None, None, None, None, None, None, None]","[-0.432076, 0.041503, -0.322072, -0.287525, 0.136997, -0.442108, -0.428228, -0.178993, -0.17861, 0.139747, 0.145777, 0.155932, 0.123742, 0.163507, 0.150909, 0.155374, 0.152836, 0.153669, 0.155946, 0.141132, 0.155736, 0.143005, 0.153798]"
CC(C)[C@@H]1C=CNN=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.1981353719906, None, None, None, None, 111.553529948003, 109.892513624987, 89.1420460130141, 104.480876008989]","[-0.455115, -0.051308, -0.473559, -0.12239, -0.294749, -0.01761, -0.209081, -0.111966, -0.139343, 0.146539, 0.1498, 0.142503, 0.128815, 0.152995, 0.143753, 0.166284, 0.147987, 0.15913, 0.149757, 0.239304, 0.14825]"
C[C@@H]1CN(N)C1=O,"[None, None, None, 79.6164593930225, None, None, None, 99.9941866590095, None, None, None, 97.4684629340014, None, 81.0873404889472, None]","[-0.44599, -0.152298, -0.113952, -0.059509, -0.468113, 0.214926, -0.33117, 0.149514, 0.138328, 0.160719, 0.144038, 0.12648, 0.130912, 0.253149, 0.252967]"
COC(C)(CN)OC,"[None, 89.2757054299977, 88.5685027869997, 79.7852593140244, 88.0119023040139, None, None, None, None, None, 100.152946436037, None, None, 89.5003536520012, None, 102.705653048012, None, None, None, None]","[-0.304318, -0.308829, 0.319156, -0.433525, -0.208001, -0.558181, -0.336354, -0.293375, 0.161647, 0.137961, 0.147248, 0.14516, 0.155705, 0.162364, 0.138501, 0.152184, 0.246045, 0.227073, 0.145107, 0.142937, 0.161497]"
CC(C)[C@H](O)C(N)=O,"[88.1374041040181, None, None, None, None, 103.496941897012, None, None, None, None, 95.7936414130209, None, None, None, None, 102.82989983002, 114.279429044005, None]","[-0.468493, -0.166236, -0.392852, 0.021625, -0.489897, 0.288934, -0.483644, -0.368427, 0.12236, 0.17197, 0.156139, 0.161863, 0.144365, 0.14524, 0.137456, 0.159215, 0.327248, 0.257473, 0.275659]"
CC(=O)C(C)=C=O,"[None, None, None, None, None, None, 95.88274769101, None, None, 93.0495445559935, None, None]","[-0.515339, 0.295263, -0.312472, -0.165578, -0.420008, 0.262475, -0.11304, 0.166921, 0.164875, 0.166881, 0.164085, 0.141805, 0.164133]"
N#CC12CCN(CC1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.578767413027, None]","[0.039377, -0.231209, 0.06931, -0.309988, -0.227131, -0.162814, -0.227176, -0.309908, -0.230734, 0.154537, 0.167376, 0.152029, 0.156926, 0.156917, 0.152033, 0.154509, 0.167369, 0.164291, 0.164286]"
COC(CNC=O)OC,"[None, 89.0341144650726, 81.7361847950569, None, 100.750335004062, None, None, None, None, None, None, 94.6189445650975, 90.604141983068, None, 113.293612405068, 93.682073628073, None, None, None]","[-0.238461, -0.309229, 0.113504, -0.210839, -0.325581, 0.207268, -0.379839, -0.307657, -0.247216, 0.143012, 0.132024, 0.143394, 0.165585, 0.182212, 0.171202, 0.253187, 0.091064, 0.120426, 0.154529, 0.141414]"
CCC[C@H](NC)C(=O)OC,"[89.1815790800213, 88.7416952709905, None, None, 84.9446383119463, None, None, 100.382614729992, None, 100.503723967007, None, None, 97.0474043950658, None, 98.6538274350406, None, None, 97.2438147120336, 91.5184225960426, None, None, 98.2810870889829, None, None]","[-0.428458, -0.222383, -0.317539, -0.11663, -0.346927, -0.331381, 0.364602, -0.345153, -0.269971, -0.255646, 0.13373, 0.138025, 0.142396, 0.152051, 0.122827, 0.153967, 0.157555, 0.172045, 0.225857, 0.143265, 0.138368, 0.140786, 0.151278, 0.145072, 0.152263]"
CC1(C)C=NC(C)(C)O1,"[69.0297550539991, None, None, None, None, 70.6386881300032, None, None, None, None, None, None, None, None, None, 106.549145673011, None, None, None, None, None, None]","[-0.411887, 0.12954, -0.412048, -0.11842, -0.183202, 0.219274, -0.39379, -0.393701, -0.326841, 0.156486, 0.144418, 0.141952, 0.144434, 0.1565, 0.141966, 0.15335, 0.14677, 0.147327, 0.131907, 0.146754, 0.147329, 0.131883]"
CCc1nc(C)oc1CO,"[79.4507970169771, 109.211038850996, None, None, 112.56570196498, None, None, 108.333153760001, 79.5047627910192, None, 100.810575868053, None, None, 87.2149658740285, None, 89.6980189870372, None, None, 80.8156290920268, None, 104.121940861003]","[-0.416902, -0.265787, 0.060553, -0.303532, 0.314803, -0.465741, -0.265462, 0.100925, -0.067462, -0.458293, 0.140878, 0.137129, 0.158898, 0.122287, 0.146386, 0.167331, 0.157497, 0.156866, 0.136808, 0.124748, 0.318068]"
C[C@H](O)[C@@H](C)C(=O)N(C)C,"[None, None, None, None, None, None, 94.1727856659755, 90.7152110760016, None, 100.398929964022, None, None, None, 107.154691858016, None, 99.017155146015, None, None, 91.3684479450288, None, None, None, None, None]","[-0.447807, 0.092238, -0.490731, -0.270294, -0.462765, 0.411622, -0.473632, -0.166269, -0.346752, -0.381435, 0.152167, 0.153513, 0.128773, 0.130317, 0.345751, 0.151945, 0.180658, 0.156474, 0.152846, 0.19047, 0.14568, 0.146468, 0.171459, 0.172492, 0.156809]"
CO/C(=C/C(C)=O)C1CC1,"[60.3632282550144, None, None, 98.7661515460067, 84.5204422280186, None, 102.57701370298, None, None, None, 95.2307658400509, None, None, None, 94.7915095400542, None, None, None, None, None, None, None]","[-0.253734, -0.266965, 0.250977, -0.284141, 0.270487, -0.476242, -0.33348, -0.204539, -0.279452, -0.278016, 0.148384, 0.143897, 0.155706, 0.152983, 0.155009, 0.15352, 0.15383, 0.171187, 0.149135, 0.163374, 0.149382, 0.158699]"
CC(C)N[C@H](O)C(C)C,"[82.1923838380108, None, 82.7433367400109, None, None, None, 88.3269118220033, None, None, None, None, 89.7946553730073, None, None, None, 96.1368888360104, None, 103.901685202025, 95.2408059840256, None, None, None, None, None, None]","[-0.408769, -0.10909, -0.385168, -0.39009, 0.141081, -0.479111, -0.089555, -0.47395, -0.436969, 0.137813, 0.143838, 0.132714, 0.157734, 0.130702, 0.14228, 0.134915, 0.217746, 0.119379, 0.312543, 0.124382, 0.143384, 0.146431, 0.15284, 0.140463, 0.159672, 0.134782]"
CCCN1CN1,"[89.6421706859999, 86.9771399629869, 72.0254830199976, None, None, None, 100.207539719006, None, None, 97.4973283479999, None, 96.1017483319921, None, 103.643779002998, None, 83.4630895630129]","[-0.432051, -0.223978, -0.188604, -0.210621, -0.061392, -0.315665, 0.138124, 0.143542, 0.137336, 0.122937, 0.139479, 0.140548, 0.137381, 0.124257, 0.123663, 0.225046]"
CCCN(CC)CCOC,"[88.8891598860462, 79.9904547570057, 77.1792144370051, 76.162022348005, 81.8252910730459, 77.1208561000098, 77.3699771730228, 84.4194132790239, 83.4392442210374, 100.635500857031, None, None, 96.7788305430305, None, 94.1903559180025, None, 91.0961090390387, None, 99.374207767041, None, None, 89.8931742860439, None, 92.893922323994, None, 95.271553925055, None, None]","[-0.434423, -0.18944, -0.318892, -0.195169, -0.225823, -0.386701, -0.255575, -0.046489, -0.309169, -0.246956, 0.128679, 0.141217, 0.149201, 0.124643, 0.129848, 0.154171, 0.173429, 0.134272, 0.142069, 0.138185, 0.130889, 0.135445, 0.146574, 0.156214, 0.11385, 0.121719, 0.124066, 0.139068, 0.125099]"
CCc1ccc(C)c(N)n1,"[79.693643000006, 97.9384671749562, None, None, None, 104.857381408966, None, 107.115786300007, None, None, None, None, None, 86.8171251679985, None, 112.84243343403, 110.16610754901, 89.2744504120009, None, None, 95.5376177409896, None]","[-0.415883, -0.290198, 0.172369, -0.220989, -0.124612, 0.02496, -0.555488, 0.323899, -0.536421, -0.307977, 0.153709, 0.13336, 0.135393, 0.140753, 0.125345, 0.139453, 0.136017, 0.157438, 0.176895, 0.141387, 0.246179, 0.24441]"
CN=C=CC(=O)N(C)C,"[58.7153896210371, None, None, None, None, None, None, None, 92.9252977740218, None, None, 99.7745585090289, 91.1186993630173, None, None, None, None, None]","[-0.269144, -0.046125, 0.067357, -0.38425, 0.35924, -0.425584, -0.149131, -0.35631, -0.380304, 0.163312, 0.154183, 0.137787, 0.169823, 0.187588, 0.144328, 0.144862, 0.167787, 0.158768, 0.155814]"
CCCC[C@@H]1CCN[C@H]1C,"[89.1941292599897, 87.2130833469975, None, None, None, None, None, None, None, None, 100.09898066203, None, None, 97.0668571740166, None, 96.9677107520173, None, 97.0511694490206, None, None, 95.9856591670355, None, 88.7467153430135, None, 91.0641060800125, None, 100.069487739033, None, None]","[-0.426426, -0.231787, -0.275811, -0.372024, -0.034402, -0.306455, -0.157641, -0.381243, -0.057588, -0.445063, 0.135275, 0.135518, 0.140726, 0.129611, 0.12884, 0.139661, 0.142903, 0.143707, 0.15143, 0.150212, 0.137484, 0.144938, 0.125067, 0.124529, 0.207688, 0.136748, 0.137256, 0.144706, 0.132142]"
COC(=O)[C@@H]1[C@@H](C)N1OC,"[94.1175648740079, 100.942352758041, None, None, None, None, None, 51.3346287630164, 65.0965286420133, None, 98.1731555410414, None, None, None, None, 98.274184489929, None, None, 96.2096798800763, None, None]","[-0.251249, -0.270662, 0.348011, -0.336551, -0.125197, -0.009605, -0.416516, -0.116304, -0.237761, -0.23089, 0.144629, 0.151098, 0.153908, 0.178757, 0.160667, 0.144903, 0.153373, 0.152385, 0.127413, 0.142997, 0.136592]"
NCC1(N)CC1,"[None, 84.0730283109711, 97.0712497370056, None, None, None, 100.257740438986, None, 91.0829313500006, None, 96.7317673680066, None, None, None, None, None]","[-0.559638, -0.170063, 0.09333, -0.545917, -0.292665, -0.25386, 0.234692, 0.229012, 0.129607, 0.115006, 0.245826, 0.226053, 0.133002, 0.143126, 0.137296, 0.135193]"
COCCn1nccc1N,"[85.4629607460288, 88.5722678410259, 83.5854538179893, 83.1562376620029, None, None, None, None, 114.608871269029, None, 96.0917081880174, None, None, 95.1868402100192, None, None, None, 114.470819289021, 119.131328632025, None, None]","[-0.238999, -0.341174, -0.056271, -0.292946, 0.069451, -0.284637, -0.100982, -0.262409, 0.259835, -0.581646, 0.138232, 0.130212, 0.138218, 0.122629, 0.149712, 0.172008, 0.194003, 0.135835, 0.138661, 0.239179, 0.27109]"
COC(=O)Cc1ccon1,"[93.8038103740153, 101.753094385992, None, 84.6359038840481, 103.681429543046, None, None, None, None, None, 98.5358557430531, None, None, 86.1726734250204, None, 120.615387417024, 117.275784519037]","[-0.249808, -0.268377, 0.386484, -0.33748, -0.365657, 0.16576, -0.247932, 0.019411, -0.129531, -0.130646, 0.151091, 0.155151, 0.147348, 0.188138, 0.181157, 0.169217, 0.165676]"
CC(=O)/C=C(\O)C(=O)O,"[None, None, 107.646658913986, None, 123.718419422001, 110.356242775994, None, 112.804782894018, 94.3641759110273, None, None, 117.251311668028, 94.8322976250225, None]","[-0.474324, 0.351987, -0.409724, -0.270321, 0.165072, -0.466709, 0.324206, -0.28742, -0.370596, 0.169747, 0.165759, 0.169896, 0.191687, 0.382748, 0.357992]"
OCc1cnn(CO)c1,"[84.9659736179995, 105.904693929997, None, None, None, 100.013639437996, 92.8317989330082, None, None, 105.210041467003, 85.8909218840184, None, 115.381962357003, 90.1655131919984, None, 104.814710797002, 118.326234585025]","[-0.464146, -0.047297, -0.156883, -0.090174, -0.272755, 0.076035, 0.003164, -0.453519, -0.097854, 0.312475, 0.133456, 0.123698, 0.144694, 0.132097, 0.149419, 0.328362, 0.179226]"
COc1ccncc1O,"[65.5194697079799, 104.403064893007, None, None, None, None, None, 115.303523732023, None, 97.7577445830201, None, None, 111.933172892972, 106.564833398007, 107.549395019018, 87.9378562420225]","[-0.300601, -0.338201, 0.3157, -0.226625, -0.087581, -0.223712, -0.098376, 0.128187, -0.429676, 0.158936, 0.15894, 0.157044, 0.154078, 0.139613, 0.15158, 0.340696]"
CN(CCCN)CCCO,"[79.9032310060119, 78.7166114870115, 81.584955125975, 80.0927387239971, 86.7104486380181, 80.4692441240096, 83.7297808879816, 88.8791197420002, 99.0849261179866, 93.5797896610459, None, None, 92.0762780970252, None, 96.4738611690157, None, None, None, 95.6348816359937, None, 91.1243469439674, None, 98.1819406670192, None, 92.0863182409999, None, None]","[-0.355025, -0.279992, -0.284393, -0.241113, -0.164734, -0.553029, -0.22003, -0.295691, -0.070985, -0.483667, 0.144121, 0.156937, 0.139601, 0.173475, 0.154924, 0.144457, 0.150896, 0.126891, 0.132448, 0.227134, 0.228954, 0.155623, 0.147341, 0.151841, 0.140736, 0.125444, 0.11241, 0.335425]"
NC1=N[C@H](O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, 103.652564129011, None]","[-0.528783, 0.385541, -0.331914, 0.114093, -0.433533, 0.209937, -0.283497, -0.363894, 0.271708, 0.254879, 0.138902, 0.313784, 0.252777]"
CCN[C@H](C)N(CC)CC,"[82.0995125059956, 82.7885173880039, None, None, None, 75.4322293809928, 80.621728811017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.440542, -0.141713, -0.345064, -0.021552, -0.447775, -0.188978, -0.235356, -0.377328, -0.246813, -0.386497, 0.133025, 0.146103, 0.135818, 0.135446, 0.110073, 0.207154, 0.129465, 0.144326, 0.159879, 0.155704, 0.133538, 0.141581, 0.136652, 0.127636, 0.132903, 0.142351, 0.167326, 0.1326, 0.136432, 0.123606]"
C=CCOC(=O)NCC#N,"[None, None, 80.9976067019954, 102.246943968922, None, 103.182559888021, 87.6027664360124, None, None, None, None, None, None, None, None, None, None]","[-0.303773, -0.078497, -0.124132, -0.298304, 0.493058, -0.389937, -0.375445, -0.156537, -0.179427, 0.034261, 0.133826, 0.136841, 0.144546, 0.162276, 0.144856, 0.260158, 0.213112, 0.183117]"
C=CCCCC(=O)NCC,"[None, 101.391021693014, 76.7669410239759, 87.5877062200148, 89.6760561720213, None, 99.5386151249826, 98.9374615029666, 83.6764426230093, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.363482, -0.096069, -0.303268, -0.282129, -0.325703, 0.313002, -0.389874, -0.346569, -0.15154, -0.436061, 0.140135, 0.138298, 0.146426, 0.154558, 0.168405, 0.148428, 0.170009, 0.158931, 0.16263, 0.248472, 0.139362, 0.159553, 0.126917, 0.176394, 0.143174]"
CO/C(C)=C/C(=O)O,"[77.0035119170207, None, 104.586925030007, None, 116.57611198402, None, None, 99.7751860180274, None, None, 91.4525341510306, None, None, 117.828619948033, 111.958900762014]","[-0.298419, -0.255101, 0.344687, -0.440312, -0.360284, 0.343137, -0.367691, -0.424036, 0.156974, 0.158537, 0.158583, 0.148696, 0.170759, 0.170732, 0.161465, 0.332275]"
C/C=C/N1C[C@H](N)C1=O,"[None, None, None, None, None, None, None, None, None, 84.2393181960149, None, None, 107.990533846045, 108.722209340017, 98.0947169160254, None, None, 98.5609561030254, None]","[-0.441781, -0.13892, -0.063541, -0.06801, -0.197089, -0.068273, -0.538552, 0.180533, -0.323703, 0.145927, 0.145873, 0.137176, 0.143198, 0.163723, 0.152661, 0.145812, 0.149455, 0.242527, 0.232982]"
CCNC(=O)NCCOC,"[None, 94.3321729520011, 98.4486319920236, None, 98.0369860880285, 93.831420770017, 81.950165364016, 87.4942073790368, 85.1354010480354, 100.503723967043, None, None, 90.9442518610297, None, 101.431809778018, 102.740166043032, 92.457803569025, None, 95.4554140620188, None, 95.4453739180085, None, None]","[-0.397594, -0.144732, -0.41879, 0.499127, -0.443268, -0.401348, -0.18856, -0.105757, -0.32846, -0.24073, 0.165693, 0.130412, 0.124592, 0.154462, 0.126899, 0.232085, 0.238393, 0.151109, 0.169745, 0.159513, 0.122702, 0.126937, 0.129914, 0.137655]"
NNCc1ccc(O)cc1,"[67.7797571260161, 56.0660466229844, 94.8818708360044, None, None, None, 112.93530476601, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.460735, -0.264198, -0.223091, 0.015841, -0.149397, -0.20331, 0.241264, -0.428356, -0.191833, -0.197518, 0.23968, 0.213549, 0.224917, 0.113653, 0.15194, 0.143299, 0.151698, 0.32111, 0.138617, 0.16287]"
CC[C@H](C)C1=NCCC1,"[89.6409156680031, None, None, None, None, None, None, None, None, 99.7237302800146, None, None, 96.8905271449981, None, None, None, None, None, 85.6054052889902, None, 96.0421349769999, None, 87.1879829869896, None]","[-0.412872, -0.299068, -0.128572, -0.430762, 0.022467, -0.159141, -0.135048, -0.292, -0.319888, 0.147803, 0.141734, 0.139261, 0.149128, 0.142347, 0.150847, 0.157316, 0.133458, 0.148742, 0.129678, 0.128301, 0.140483, 0.138888, 0.149949, 0.156947]"
COCn1cncc1C=O,"[90.7371738910175, 82.7703196270498, 91.8309220780383, None, None, None, None, 109.411214222026, None, None, 97.898306599022, None, None, None, None, 117.398776283048, 114.885602738044, 92.9918137280323]","[-0.271775, -0.288862, -0.100117, -0.088624, 0.038175, -0.27042, -0.097664, 0.045148, 0.10056, -0.317647, 0.149652, 0.156568, 0.149129, 0.149352, 0.210957, 0.172586, 0.155801, 0.10718]"
C[C@@H]1OC(=O)[C@@]2(N)C[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, 102.041121016942, None, None, None, 96.1425364169605, None, 107.656071548998, None, None]","[-0.421719, 0.05262, -0.245831, 0.283614, -0.292271, 0.05057, -0.548006, -0.270243, -0.15381, 0.159814, 0.142595, 0.146304, 0.131689, 0.249883, 0.23915, 0.161349, 0.15255, 0.161742]"
COc1cocn1,"[63.1782336290411, 107.322236760985, None, None, None, None, None, None, None, None, 121.562298498059, 117.121417305035]","[-0.243116, -0.293532, 0.231918, -0.067218, -0.210836, 0.115809, -0.299201, 0.145188, 0.145249, 0.145261, 0.166585, 0.163894]"
CONc1cccc(C)c1,"[51.1037054509574, 45.0425960199936, 84.2135903270085, None, None, None, None, 102.581406265969, None, None, 96.5648499740357, None, None, 74.1709362910383, 112.098835269017, 110.710785361026, 111.914347623019, 90.0851920400228, None, None, 111.829006399021]","[-0.22434, -0.272117, -0.231343, 0.258129, -0.236625, -0.126389, -0.221347, 0.124704, -0.478785, -0.293609, 0.133984, 0.137855, 0.144753, 0.235168, 0.175517, 0.138065, 0.13972, 0.135325, 0.15653, 0.155107, 0.149696]"
CC(C)C[C@@H]1COC(=O)C1,"[87.3806282500026, None, None, None, None, None, None, None, None, None, None, None, None, 94.9728596410244, None, None, None, 98.4812624600126, None, None, 96.364674603006, None, 94.3597833480028, None]","[-0.45053, -0.084937, -0.428245, -0.364124, -0.178205, -0.056246, -0.232951, 0.321055, -0.28862, -0.351911, 0.15021, 0.150335, 0.148219, 0.139254, 0.142671, 0.147623, 0.142673, 0.153078, 0.16183, 0.165892, 0.128935, 0.141341, 0.17399, 0.168664]"
COC(=O)[C@@H]1NC1(C)C,"[93.6858386819922, 102.076261521032, None, None, None, None, 95.4202735580362, None, None, 98.2986573410456, None, None, None, 97.7150739710209, None, None, None, None, None, None]","[-0.24912, -0.266397, 0.363124, -0.372001, -0.081035, -0.366078, 0.095593, -0.446133, -0.414869, 0.150368, 0.153322, 0.14613, 0.146147, 0.238112, 0.153105, 0.169216, 0.147374, 0.146472, 0.141718, 0.144952]"
O=C1C[C@H](CCO)NN1,"[None, None, None, None, None, None, None, None, None, 92.7822257220264, None, None, 99.7231027710162, None, 90.9982176350362, None, None, 73.4618511210451, 76.9551937240357]","[-0.346485, 0.258738, -0.309442, -0.015615, -0.356126, -0.073363, -0.495021, -0.264027, -0.250843, 0.162188, 0.157493, 0.141007, 0.181717, 0.140867, 0.126276, 0.128407, 0.321675, 0.248105, 0.24445]"
CC(=O)C1=N[C@@H](C)CO1,"[None, None, 95.5589530469714, None, None, None, None, None, None, 93.8006728290233, None, None, None, 101.692226013003, None, None, 94.3748435640004, None]","[-0.440379, 0.204271, -0.249108, 0.223311, -0.263929, -0.017642, -0.43939, -0.080081, -0.260025, 0.158535, 0.164376, 0.164911, 0.133276, 0.152823, 0.146296, 0.144176, 0.130724, 0.127856]"
CCC[C@H](CO)C(C)(C)O,"[88.2189802739905, 84.8530219979993, None, None, 94.9929399290093, None, 82.2325444139808, None, 94.9728596410244, 99.2085453910312, None, None, 96.1142985120318, None, 94.9452492450584, None, None, 90.5577063170069, None, 102.749578678008, None, None, None, None, None, None, 104.283210674024]","[-0.432278, -0.264944, -0.383075, -0.138344, -0.161253, -0.508756, 0.238834, -0.466499, -0.482211, -0.477968, 0.136365, 0.142655, 0.141044, 0.147497, 0.135585, 0.156878, 0.165511, 0.169776, 0.162413, 0.150404, 0.320041, 0.145937, 0.159505, 0.15438, 0.153772, 0.142285, 0.152303, 0.340143]"
CC(C)[C@H](CO)C(C)(C)O,"[82.0675095470051, None, None, None, 93.8006728289876, None, 79.929586383981, None, 93.0106389980204, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.474461, -0.112978, -0.472044, -0.203326, -0.154321, -0.50712, 0.209824, -0.465878, -0.447637, -0.47643, 0.156498, 0.151288, 0.146571, 0.155036, 0.154108, 0.151933, 0.143673, 0.180432, 0.147297, 0.158176, 0.319597, 0.153338, 0.14472, 0.151389, 0.158727, 0.134143, 0.159375, 0.338067]"
CC[C@@H](C)[C@@](C)(N)C(=O)O,"[89.9352173891161, None, None, None, None, None, None, None, None, 99.4419787391196, None, None, 97.6184375851222, None, None, 97.8976790901306, None, None, 100.054427523107, None, None, 99.4143683431536, None, None]","[-0.463904, -0.28997, -0.146578, -0.496329, 0.095914, -0.489832, -0.628199, 0.320171, -0.3224, -0.376114, 0.149234, 0.140545, 0.155971, 0.141593, 0.188003, 0.151212, 0.155365, 0.184629, 0.1627, 0.152643, 0.189125, 0.158627, 0.24881, 0.250113, 0.368672]"
CC(=O)CCCC[C@@H](C)O,"[84.9596985279796, None, 84.074910838002, 83.3193900019833, 87.1070343260156, 88.9468907139718, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.460231, 0.270046, -0.304009, -0.361703, -0.249311, -0.311815, -0.283604, 0.054717, -0.449122, -0.469897, 0.148618, 0.160629, 0.156959, 0.172605, 0.167586, 0.161869, 0.144635, 0.159633, 0.157513, 0.143669, 0.143947, 0.117035, 0.133943, 0.148929, 0.138715, 0.308645]"
CNc1c(N)nn(C)c1N,"[None, None, None, None, None, None, 72.213735720093, None, None, None, 90.1887310251181, None, None, None, None, None, 91.9375986081257, None, None, None, None]","[-0.285843, -0.441432, -0.125141, 0.296523, -0.559103, -0.322449, 0.042343, -0.363617, 0.254386, -0.586658, 0.111894, 0.147984, 0.136584, 0.228781, 0.244562, 0.236366, 0.164178, 0.15974, 0.151533, 0.249369, 0.26]"
CCC(CN)(CO)CO,"[87.4483992220098, 82.6184624489695, 79.972256996016, 86.0754095300163, 83.5421556969203, None, None, None, 95.1837026650271, None, None, 94.4871676750022, None, 86.4619550740035, None, 96.3496143870084, None, None, None, None, None, None, None]","[-0.451568, -0.317299, 0.013622, -0.288503, -0.548268, -0.070724, -0.508803, -0.109691, -0.482294, 0.133592, 0.171887, 0.144319, 0.157369, 0.153887, 0.155899, 0.158296, 0.238595, 0.232584, 0.126096, 0.150914, 0.320149, 0.147268, 0.130894, 0.34178]"
CO[C@@H]1NC(=O)[C@@H]1C#N,"[87.6492021019665, None, None, None, None, None, None, None, None, 97.8732062390497, None, None, None, 113.031313643017, None]","[-0.26036, -0.266243, 0.092902, -0.293216, 0.241282, -0.267892, -0.080789, -0.234964, 0.050826, 0.132659, 0.158302, 0.154425, 0.13778, 0.252012, 0.183276]"
CC[C@@H]1CC(=O)N(C)C1,"[None, None, None, None, None, None, 95.9856591669998, None, None, 100.091450554014, None, None, 97.8700686940219, None, None, 94.5147780710038, None, 92.0631004079872, None, None, None, None]","[-0.431195, -0.283833, -0.129032, -0.294617, 0.267615, -0.378207, -0.126433, -0.34488, -0.228008, 0.143482, 0.143574, 0.148469, 0.140391, 0.145003, 0.145814, 0.159734, 0.153137, 0.180515, 0.143129, 0.141597, 0.147599, 0.156144]"
CC(=O)N(C)CCCCO,"[88.8822572870637, None, 93.8828765079941, 92.2331553470215, 95.50749730903, 83.9657242719923, 93.2710552330406, 89.7576323420651, 99.2505884940321, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.539551, 0.406823, -0.471892, -0.119211, -0.370245, -0.372858, -0.181187, -0.344968, -0.060756, -0.489083, 0.171749, 0.167878, 0.168256, 0.161109, 0.173153, 0.15604, 0.222292, 0.160202, 0.149659, 0.135763, 0.160652, 0.135813, 0.11545, 0.113769, 0.351145]"
C[C@@H]1C(=O)CC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.5078671839889, None, None, None, 89.6089127090125, None, None, 101.151940764011, None, None]","[-0.457064, -0.149282, 0.17784, -0.268211, -0.38351, 0.308676, -0.28857, -0.224393, 0.012627, -0.4439, 0.161305, 0.153904, 0.169388, 0.180564, 0.20404, 0.197418, 0.162389, 0.171091, 0.154494, 0.161195]"
CN1CC[C@@H](O)[C@H]1C(=O)O,"[80.4949719928733, None, None, None, None, None, None, None, 110.21379823289, None, 92.1572267580349, None, None, 89.8373259848995, None, 95.0682410088906, None, None, 106.099849228932, None, None]","[-0.358458, -0.305749, -0.162251, -0.310684, 0.037647, -0.459487, -0.154948, 0.348719, -0.318035, -0.374452, 0.159537, 0.161489, 0.144899, 0.148231, 0.139426, 0.152703, 0.153997, 0.150659, 0.317189, 0.172446, 0.357122]"
C/N=C/c1ocnc1C,"[None, None, 114.509724846994, None, None, None, None, None, None, 81.7135944710426, None, None, 96.7756929980384, 116.825233057034, 87.9027157380399, None, None]","[-0.283609, -0.207615, -0.060082, 0.13953, -0.239923, 0.101055, -0.263148, 0.11941, -0.45128, 0.148764, 0.148787, 0.106239, 0.107636, 0.16318, 0.166899, 0.152057, 0.152099]"
C=C(O)/C=C/CCC,"[None, 110.443466526988, None, None, 100.361906933008, 69.9898438239649, 89.731904473023, 112.584527235004, None, 84.6622592620172, 110.097709068004, 107.694349598008, 79.6854853829909, None, 97.3147232289972, None, 99.8216216840171, None, None]","[-0.398563, 0.26836, -0.43717, -0.177311, -0.118251, -0.300111, -0.232904, -0.426444, 0.114821, 0.128579, 0.319702, 0.130173, 0.161402, 0.147764, 0.135129, 0.136603, 0.133971, 0.141898, 0.13604, 0.136312]"
CC#Cc1ccccc1N,"[116.402291990996, None, 141.419820803004, None, None, None, None, None, None, None, 87.0524410430108, None, None, 111.722957378039, 112.212414398016, 110.781693878025, 111.788218314052, 92.8211312800351, None]","[-0.508864, -0.038861, -0.050675, 0.060938, -0.16396, -0.195751, -0.136351, -0.236296, 0.250528, -0.538628, 0.164822, 0.168497, 0.166462, 0.14864, 0.139553, 0.139008, 0.141424, 0.251296, 0.238217]"
CN(C)CC(=O)CCC#N,"[81.1381687180329, None, 73.0822081759691, 76.245481045044, None, 82.9347269850271, 76.3659627730252, None, None, 92.5475373560125, None, None, None, None, None, 79.4018513149936, None, 90.8965611770431, None, 91.407981012036, None]","[-0.349322, -0.21259, -0.355738, -0.270986, 0.207713, -0.276043, -0.329535, -0.206765, -0.208442, 0.028876, 0.139089, 0.146893, 0.144911, 0.146334, 0.153065, 0.152968, 0.17834, 0.172407, 0.181938, 0.187996, 0.175684, 0.193207]"
OCCCC1=CC=CC1,"[94.6634977040207, 85.7101992920466, 69.5104269480339, 104.221087283003, None, None, None, None, None, None, 93.3871443980329, None, 96.0164071080292, None, 76.813376690037, None, 113.818837438026, 113.693335638022, 114.646521809041, 79.7149783060235, None]","[-0.465901, -0.100155, -0.25943, -0.303302, 0.032331, -0.176046, -0.13912, -0.206279, -0.253695, 0.311078, 0.1125, 0.112483, 0.151593, 0.151715, 0.145055, 0.145044, 0.158723, 0.137762, 0.14268, 0.151484, 0.15148]"
C#CCN(C)CCC,"[None, 116.163838570991, 67.797327378043, 81.080437890036, 81.4111351330215, 81.0258446070311, 88.4856715990305, 130.903397472017, None, None, 92.6429187240214, None, None, 92.9748709850394, None, 96.3332991530139, None, 99.8862551110323, None, None]","[-0.227625, -0.001046, -0.335919, -0.154379, -0.3803, -0.23206, -0.249921, -0.437113, 0.202424, 0.187585, 0.188665, 0.145501, 0.151923, 0.155002, 0.156284, 0.133664, 0.143489, 0.134406, 0.137379, 0.138616, 0.143426]"
C#CCN(C#C)CCC,"[None, 115.872674395013, 57.8174242419857, 116.635725339013, None, None, None, 89.9301973170218, 131.301238178047, 79.5179404800216, None, 111.849086687041, 93.9694727500251, None, 97.5249387440372, None, 100.282213290031, None, None]","[-0.175026, -0.010814, -0.331964, -0.17091, 0.286235, -0.527706, -0.215349, -0.276085, -0.418547, 0.207564, 0.192381, 0.18933, 0.200678, 0.166093, 0.15514, 0.139065, 0.162934, 0.158051, 0.128969, 0.13996]"
OCCC1=CCONC1,"[None, None, 100.644285982973, None, None, None, None, None, None, None, 90.9260541000043, None, 86.3571610709827, None, 110.178657729014, 79.313372546003, None, 82.8456207070024, 81.1852318929854, None]","[-0.476363, -0.087087, -0.319738, 0.071711, -0.199916, -0.042167, -0.28367, -0.200105, -0.21067, 0.314641, 0.116597, 0.133664, 0.160483, 0.136433, 0.129337, 0.124362, 0.126337, 0.215182, 0.147806, 0.143164]"
OCCCC1(O)CC1,"[97.4377149930077, 87.593981309999, 89.1602437740039, 95.1234618010008, 105.597214519988, None, None, None, 103.818226505021, 92.4571760600266, None, 97.280210234013, None, 97.4421075560323, None, 91.6138039640158, None, None, None, None]","[-0.506426, -0.131392, -0.250082, -0.311413, 0.186467, -0.487817, -0.273484, -0.289254, 0.326348, 0.146615, 0.127106, 0.143208, 0.14948, 0.151959, 0.138387, 0.343509, 0.13745, 0.13263, 0.129882, 0.136828]"
CO[C@@H]1CC[C@H](O)C1,"[84.2832438259397, None, None, None, None, None, None, None, 95.2941442490336, None, None, None, 95.3562676400194, None, 95.8338019890265, None, None, 105.121562698012, 98.3620357500283, None]","[-0.24587, -0.355956, 0.057166, -0.315331, -0.295449, 0.06688, -0.480155, -0.3155, 0.14507, 0.123805, 0.130267, 0.131647, 0.148962, 0.154999, 0.13277, 0.154234, 0.130032, 0.328036, 0.158835, 0.145556]"
CC[C@H](CCN)C(=O)O,"[89.8228932780073, None, None, 82.5695167469861, 87.8010592800112, None, None, 111.654558896997, 99.3459698620053, None, None, 97.5581967210246, None, None, 95.870197511006, None, 91.6828299540198, None, 99.9182580700228, None, None]","[-0.440681, -0.251624, -0.23946, -0.302178, -0.18581, -0.635149, 0.35021, -0.325858, -0.400286, 0.174459, 0.137986, 0.12539, 0.158475, 0.128663, 0.167608, 0.156039, 0.178028, 0.146068, 0.164582, 0.256316, 0.264178, 0.373042]"
CO[C@@H]1OC(=O)C=C1N,"[None, None, None, None, None, None, None, 118.046993080016, None, 97.2764451800225, None, None, None, 119.100580691032, 101.105505098022, None]","[-0.249564, -0.305596, 0.160984, -0.267732, 0.29878, -0.296201, -0.297048, 0.2125, -0.517714, 0.143837, 0.168473, 0.124643, 0.136891, 0.160775, 0.269639, 0.257332]"
CO[C@@H]1CCNC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 94.3547632760154, None, None, None, 99.3051817770369, None, 90.5344884840299, None, 95.0676135000348, 91.0408882470354, None, None, 100.429677905016, None, None]","[-0.264047, -0.321461, 0.058574, -0.315406, -0.195394, -0.362867, -0.240977, -0.108389, -0.44362, 0.131915, 0.128479, 0.143121, 0.139653, 0.154442, 0.148096, 0.145747, 0.136173, 0.205924, 0.159118, 0.13446, 0.133227, 0.157352, 0.1404, 0.13548]"
CC[C@@H]1NCCN[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.8753381120164, None, None, 96.3659296210028, None, None, 92.8619193650035, 90.3901614140019, None, 90.2533644520262, None, 93.2534849810137, None, 100.22008989901, None, None]","[-0.444106, -0.327314, 0.029059, -0.402056, -0.175442, -0.187307, -0.37021, -0.029124, -0.486699, 0.13335, 0.146055, 0.142898, 0.158666, 0.140012, 0.143322, 0.205622, 0.129016, 0.128529, 0.132174, 0.139946, 0.204664, 0.139261, 0.134906, 0.149042, 0.165735]"
CNCc1cncn1C,"[84.308344186019, 71.1080648619596, None, None, None, None, None, 81.7838754789721, None, 91.9162633020012, None, None, 94.70616831602, 81.6960242190156, None, 115.119663595024, 115.135978829018, 93.9826504389918, None, None]","[-0.328484, -0.365585, -0.260609, 0.073134, -0.134149, -0.286194, 0.003129, -0.075656, -0.345522, 0.128084, 0.141603, 0.144031, 0.221229, 0.13807, 0.167912, 0.13698, 0.154132, 0.183796, 0.144917, 0.159183]"
CC(=O)CC(C)(C)CO,"[83.6764426230449, None, 83.0131656100074, 81.2216274150362, 84.1401717740156, None, 84.5317373900257, 97.0379917600182, 93.7109390420358, None, None, 88.988933817044, None, None, None, None, None, None, None, 91.0666161160418, None, 102.955401630024]","[-0.472198, 0.315807, -0.321237, -0.398847, 0.02544, -0.450451, -0.459482, -0.148063, -0.483908, 0.166979, 0.155442, 0.15314, 0.183847, 0.184692, 0.145969, 0.166899, 0.146876, 0.144187, 0.143969, 0.180439, 0.17671, 0.127037, 0.316755]"
O=C/C=C/[C@@H]1O[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, 89.7331594910198, 112.560681892993, 108.624945445013, None, None, 89.1320058690038]","[-0.263976, 0.095241, -0.111353, -0.214929, 0.072029, -0.304272, 0.002993, 0.103743, -0.251285, 0.091436, 0.188451, 0.158929, 0.158755, 0.149296, 0.124943]"
CCCC1=CCCN1C,"[88.4655913110099, None, 103.852111991007, None, None, None, None, 65.8426368429844, None, 100.180556832003, None, None, 96.1538315790033, None, 84.7344227970134, None, 114.266251355002, 79.7557663910275, None, None, None, 88.3639348530168, None, None]","[-0.426466, -0.210381, -0.487843, 0.215296, -0.240526, -0.25306, -0.193728, -0.156918, -0.392185, 0.135192, 0.138066, 0.142477, 0.141334, 0.140811, 0.160383, 0.17902, 0.134531, 0.131723, 0.128328, 0.125861, 0.132913, 0.153793, 0.147649, 0.153732]"
Nc1cc(CO)ncn1,"[None, None, None, 98.0589489030087, 88.4932017070115, None, None, None, None, 103.00309231401, None, 113.864018086019, 78.4524301980365, None, 103.843326865029, 106.606248992045]","[-0.521418, 0.383642, -0.286823, 0.191368, -0.078354, -0.483524, -0.353607, 0.020605, -0.289517, 0.263319, 0.25346, 0.156827, 0.128679, 0.12939, 0.342081, 0.143872]"
C[C@@]1(O)CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 112.494165938839, None, None, 101.050284305769, None, None, 108.536466675916, 93.1963816619081, None, 94.2662845069178, None, None, 98.8652979680061, None]","[-0.415852, 0.135839, -0.457925, -0.1692, -0.480792, 0.051735, 0.274137, -0.333509, -0.378455, -0.415058, 0.144864, 0.160731, 0.138154, 0.331565, 0.15286, 0.146976, 0.231736, 0.160672, 0.363423, 0.155289, 0.20281]"
CN1C=C[C@H](O)[C@H](O)C1=O,"[84.6377864110433, None, None, None, None, None, None, None, None, None, 94.1583529590476, None, None, 110.696980163025, 113.195093492139, None, 112.464673016057, None, 111.262365772025]","[-0.340941, -0.12816, -0.021045, -0.24133, 0.107683, -0.468926, -0.043853, -0.499571, 0.278878, -0.398608, 0.144385, 0.176971, 0.166566, 0.15921, 0.15136, 0.134025, 0.326409, 0.147017, 0.349929]"
C#CCn1cncc1CO,"[None, 115.791098225005, 66.8742616390194, None, None, None, None, 109.706770961028, 83.2729543360292, None, None, None, None, None, None, None, None, None]","[-0.12513, -0.0119, -0.411153, -0.035404, 0.016303, -0.278203, -0.122741, -0.025284, -0.080002, -0.464866, 0.21389, 0.186341, 0.230137, 0.156378, 0.142774, 0.157719, 0.133515, 0.317624]"
CCNCN1CCOCC1,"[82.2225042699704, 83.4963475399646, 78.6281327179853, 75.9091362210015, None, None, None, None, None, None, 100.405205054042, None, None, 90.2276365830199, None, 94.1483128150373, 89.9985957979917, None, 92.5418897749911, None, 95.522557524992, None, None, None, None, None]","[-0.428543, -0.134922, -0.368212, -0.138459, -0.191739, -0.232334, -0.102684, -0.307855, -0.104649, -0.206022, 0.131816, 0.144783, 0.135719, 0.129824, 0.109592, 0.210001, 0.150381, 0.121054, 0.139815, 0.135619, 0.130489, 0.126762, 0.126935, 0.130178, 0.162098, 0.130353]"
C=CC[C@H](C)ON,"[None, 100.435952995, None, None, None, 57.873272543023, 109.415606785014, None, 105.894026277024, 85.9568103290304, None, None, 101.38474660303, None, None, 82.1126901950337, None]","[-0.302957, -0.097103, -0.295668, 0.097207, -0.45961, -0.279553, -0.414195, 0.127698, 0.120174, 0.147585, 0.157048, 0.141073, 0.125203, 0.137702, 0.138661, 0.160904, 0.249762, 0.246069]"
CCCn1ccnc1N,"[89.7952828820057, None, 67.0568667579864, None, None, None, None, 111.785080768953, None, 100.803673268999, None, None, 97.8148479020187, None, 92.3724623450265, None, 118.715917674004, 115.535074553009, 82.251997193003, None]","[-0.451495, -0.20035, -0.322656, -0.076205, -0.163238, -0.114984, -0.325456, 0.341846, -0.571695, 0.146885, 0.168796, 0.13635, 0.165097, 0.131349, 0.179405, 0.157586, 0.155474, 0.137618, 0.247509, 0.258164]"
NCCn1ccnc1CO,"[87.8004317710128, 76.8623223920204, 81.4010949889398, None, None, None, None, 106.580521123003, 84.5756630200218, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.561349, -0.116199, -0.2581, -0.054383, -0.120757, -0.122703, -0.282869, 0.125424, -0.152101, -0.46896, 0.235527, 0.239158, 0.123984, 0.136142, 0.168275, 0.171771, 0.160468, 0.140247, 0.157756, 0.156541, 0.322129]"
C/C=C/CO[C@@H](C)C(=O)O,"[102.314087432002, None, 97.7269966419908, 71.983439916961, None, None, None, None, 108.208279468995, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.430022, -0.088849, -0.151536, -0.118836, -0.362134, -0.005822, -0.421228, 0.329059, -0.318297, -0.380024, 0.149935, 0.137798, 0.149193, 0.133081, 0.142224, 0.131361, 0.136792, 0.142312, 0.154926, 0.1753, 0.13582, 0.358946]"
CC(=O)C[C@](C)(O)CO,"[84.6735544239887, None, 83.9657242719923, None, None, None, None, 96.7160796430105, 94.5618412460277, None, None, 89.3409663660113, None, 101.577391866007, None, None, 105.624197407027, 91.0684986430371, None, 104.190966851008]","[-0.470153, 0.288112, -0.314805, -0.334191, 0.145574, -0.420766, -0.495948, -0.138305, -0.4947, 0.180183, 0.151883, 0.148488, 0.163886, 0.17495, 0.153652, 0.161832, 0.138452, 0.334944, 0.128287, 0.171728, 0.326898]"
CC(C)CCC1CC1,"[86.9558046570051, None, 85.4767659440296, None, 95.7001425720073, None, None, None, None, None, None, 94.7325236940248, None, None, None, 97.5192911630158, None, 94.8097073010439, None, 104.334038903039, None, None, None, None]","[-0.426911, -0.116006, -0.436672, -0.297003, -0.336329, -0.102037, -0.291636, -0.267423, 0.139819, 0.141152, 0.138953, 0.145895, 0.144877, 0.143459, 0.130946, 0.149436, 0.148874, 0.149561, 0.164784, 0.132671, 0.136297, 0.140048, 0.131788, 0.135456]"
CN1CC(N)=NCC1=O,"[94.9483867899791, None, None, 103.907960292009, None, None, None, None, None, 93.0871950960055, None, None, None, None, 103.470586519043, None, 80.3493899050269, None]","[-0.345515, -0.159954, -0.242743, 0.23754, -0.528762, -0.237387, -0.207601, 0.2767, -0.400524, 0.14318, 0.144572, 0.191362, 0.167985, 0.146141, 0.242392, 0.253139, 0.161149, 0.158325]"
C=CN1C(=O)OC[C@H]1CC,"[None, 109.523538333027, None, None, None, None, None, None, 90.5602163530363, None, 111.203379926066, None, 109.888748571068, 95.3230096630677, None, None, 97.9039541800434, None, 100.03873979804, None, None]","[-0.368557, -0.014674, -0.152281, 0.388487, -0.329927, -0.256446, -0.104785, -0.138407, -0.279413, -0.46001, 0.139685, 0.139126, 0.177522, 0.151349, 0.141669, 0.173382, 0.159466, 0.157384, 0.153369, 0.161754, 0.161308]"
COCCN1CCN(C)C1,"[84.8900450290485, 85.5401443530123, 77.3505243940363, 78.4612153240143, None, None, None, 76.8585573380656, None, None, 95.8921603260575, None, None, 94.1294875450135, None, 88.9142602460542, None, 90.0092634510718, None, 90.8739708530288, None, 90.2565019970183, None, None, 87.2695591570333, None]","[-0.24553, -0.310651, -0.041799, -0.266795, -0.189867, -0.186521, -0.207992, -0.188404, -0.373277, -0.105578, 0.128565, 0.12378, 0.13908, 0.121894, 0.111039, 0.140561, 0.154401, 0.126923, 0.127961, 0.131278, 0.134117, 0.147196, 0.14184, 0.131367, 0.138592, 0.117821]"
COC(=O)Oc1cnc[nH]1,"[None, 106.371560626102, None, 66.022104417102, 111.017637262143, None, None, None, None, None, None, None, None, 116.925006988138, 115.434045604264, 90.137275287141]","[-0.246111, -0.258847, 0.515187, -0.412025, -0.241901, 0.24401, -0.138839, -0.274913, 0.029053, -0.279397, 0.156475, 0.153648, 0.156448, 0.151689, 0.156455, 0.289067]"
C=C1OC(C)=NC1(C)C,"[None, None, None, None, None, None, None, None, None, 112.756464700998, None, 94.1476853060032, None, None, None, None, None, None, None, None]","[-0.41366, 0.209446, -0.263604, 0.259854, -0.472537, -0.272323, 0.069948, -0.382207, -0.382145, 0.143905, 0.142156, 0.158987, 0.163716, 0.158992, 0.154274, 0.146558, 0.1389, 0.146534, 0.154293, 0.138911]"
COc1cc(CN)[nH]n1,"[67.089497226011, 107.509861952011, None, None, 103.798146217001, 77.3411117590244, None, None, None, 97.3015455400305, None, None, 120.127185415008, 82.526218626024, None, 99.217330517009, None, 98.1041295510017]","[-0.24891, -0.298583, 0.270364, -0.302312, 0.154803, -0.181506, -0.586397, -0.145726, -0.279123, 0.140779, 0.142303, 0.141682, 0.148064, 0.145123, 0.149621, 0.239419, 0.245192, 0.265207]"
COCCN1N=CCC1=O,"[84.5762905290202, 86.1356503940426, 79.2493666279862, 91.3151096800208, None, None, None, None, None, None, 95.7221053870232, None, None, 94.6107869480468, None, 93.7868676310224, None, 110.83879719706, 76.2291658110495, None]","[-0.24667, -0.307435, -0.091901, -0.188606, -0.030274, -0.138013, -0.098616, -0.285725, 0.229646, -0.348084, 0.129045, 0.141562, 0.12706, 0.134456, 0.130439, 0.175813, 0.163584, 0.157695, 0.174518, 0.171507]"
CC(=O)N/N=C/N(C)C,"[None, None, None, 74.8505285380346, None, None, None, None, 97.3887692910243, None, None, 86.9633347650217, 105.876456025032, None, None, None, None, None, None]","[-0.444084, 0.316296, -0.383095, -0.220274, -0.177269, 0.058889, -0.167968, -0.336089, -0.325376, 0.153285, 0.153763, 0.15418, 0.220503, 0.102023, 0.139078, 0.155451, 0.162182, 0.148203, 0.150431, 0.139871]"
CC(C)C[C@H](N)CCO,"[86.7311564350372, None, 86.5880843830417, None, None, None, 90.0381288650346, 97.8286530999481, None, None, None, 94.3691959830503, None, None, None, 98.0633414660333, None, None, 100.238915169034, None, 99.054805686027, None, 90.92605410004, None, 105.028691366033]","[-0.441519, -0.106413, -0.436505, -0.326124, -0.043035, -0.611212, -0.304303, -0.04351, -0.491766, 0.151509, 0.148467, 0.142986, 0.119343, 0.145115, 0.142585, 0.14262, 0.151242, 0.153076, 0.169084, 0.243296, 0.247614, 0.146228, 0.133644, 0.121392, 0.101226, 0.34496]"
CC(C)N1CCN=C1N,"[None, None, 73.2936787090059, None, None, None, None, 110.150419824014, None, None, None, None, 90.6894832069952, None, None, None, 90.2514819249953, None, 85.824405930008, None, 94.0497939020007, None]","[-0.40673, -0.097973, -0.426019, -0.177359, -0.247496, -0.128739, -0.31377, 0.316208, -0.553606, 0.143253, 0.136402, 0.171373, 0.109291, 0.146471, 0.154909, 0.150302, 0.137603, 0.14414, 0.118128, 0.119762, 0.257538, 0.246312]"
Cc1cncc(CN)c1,"[103.965691120006, None, None, None, None, 94.9326990650187, None, None, None, 89.964710312006, None, None, 105.806175016996, 105.039986528004, 78.1185954100233, None, 99.3660501500259, None, 110.269646533998]","[-0.476579, 0.080047, -0.085296, -0.210288, -0.091511, 0.05949, -0.247288, -0.513806, -0.173377, 0.157143, 0.143298, 0.15976, 0.136475, 0.143485, 0.154088, 0.152594, 0.228589, 0.225329, 0.157848]"
C[C@@H]1N=C(CN)OC1=O,"[None, None, None, 101.51589598402, None, None, None, None, None, 101.876086150038, None, None, None, 78.0043887720262, None, 102.143404984041, None]","[-0.407004, -0.056308, -0.260346, 0.208214, -0.174323, -0.506158, -0.233807, 0.264542, -0.255883, 0.141205, 0.156336, 0.161994, 0.160143, 0.165882, 0.165359, 0.235292, 0.234863]"
CCCN1CCN=C1NN,"[88.6456863939832, 79.0949994139836, 75.5207081500191, None, None, None, None, 90.7955322280128, 62.1516289050292, None, 99.1683848149899, None, None, 96.214699952028, None, 89.7463371800223, None, 89.9050969570495, None, 86.3351982560381, None, 75.1931484520257, 85.3079660229921, None]","[-0.436011, -0.214421, -0.294821, -0.198278, -0.215435, -0.141409, -0.35513, 0.323156, -0.296231, -0.447936, 0.140429, 0.147315, 0.137425, 0.129598, 0.155015, 0.149053, 0.170362, 0.131308, 0.135882, 0.12393, 0.121825, 0.244523, 0.246232, 0.243619]"
CCC1(CO)CCCC1,"[None, 82.6096773229917, 81.1130683579893, 94.6791854289811, None, None, None, None, None, 99.2487059670012, None, None, 96.0753929539873, None, 93.2277571120073, None, 102.750206187007, None, None, None, None, None, None, None, None]","[-0.462149, -0.257356, 0.111168, -0.194188, -0.466313, -0.36468, -0.291973, -0.298077, -0.320142, 0.142863, 0.152861, 0.143714, 0.135489, 0.161185, 0.141137, 0.147619, 0.312819, 0.155923, 0.157007, 0.150895, 0.136634, 0.136817, 0.152439, 0.148954, 0.167356]"
CC1(C)CN(N)C(N)=N1,"[None, None, None, None, None, None, 114.646521809041, None, None, None, None, None, None, None, None, 92.6529588680317, None, 78.9531823800206, None, 97.4521477000426, None]","[-0.464574, 0.171562, -0.408162, -0.28419, -0.123366, -0.501161, 0.324093, -0.53355, -0.346949, 0.14958, 0.154246, 0.136352, 0.136512, 0.132472, 0.149981, 0.148009, 0.148735, 0.232626, 0.25414, 0.257949, 0.265694]"
NC(C=O)C=O,"[78.4900807380128, 55.9844704530121, None, None, None, 100.952392902016, None, 65.8909550360408, None, None]","[-0.574425, -0.014469, 0.109019, -0.2656, 0.090233, -0.272621, 0.240459, 0.261899, 0.161283, 0.124412, 0.139809]"
CC1=NC(=N)C=CC1,"[95.3612877120424, None, None, None, None, None, None, None, 91.1525848490388, None, None, 96.4726061510189, 112.314698365007, 108.921129693014, None, None]","[-0.440407, 0.098912, -0.209835, 0.148747, -0.332553, -0.143777, -0.149507, -0.289494, 0.150681, 0.150751, 0.160801, 0.216239, 0.157531, 0.152915, 0.164493, 0.164501]"
CN1CC[C@@H](CO)OC1=O,"[95.8639224210218, None, None, None, None, 98.1762930860335, None, None, None, None, 93.6262253270357, None, None, 91.4625742950765, None, 98.97385702516, None, None, 94.3265253710511, None, 104.723094483055]","[-0.343078, -0.180877, -0.191801, -0.304946, -0.043428, -0.05962, -0.468292, -0.272047, 0.384642, -0.379998, 0.141129, 0.150711, 0.18584, 0.157389, 0.154903, 0.154376, 0.174297, 0.136309, 0.128685, 0.14372, 0.332085]"
N#CCC1CCOCC1,"[None, None, None, None, None, None, None, None, None, 92.75649785302, None, None, None, None, None, None, None, None, None, None]","[0.034241, -0.201583, -0.245432, -0.164843, -0.287617, -0.137519, -0.302118, -0.132294, -0.271773, 0.185611, 0.176243, 0.164488, 0.17166, 0.148322, 0.142581, 0.142133, 0.140441, 0.141077, 0.149062, 0.147319]"
C/C(=C\[C@H](C)O)CO,"[None, None, None, None, None, 93.1844589910096, 82.0304865160272, 87.8173745140413, None, None, 107.600223248032, None, 101.510248403034, None, None, 104.053542380033, 81.0998906690225, None, 102.893905748036]","[-0.43671, -0.011171, -0.242666, 0.056581, -0.394999, -0.463004, -0.052821, -0.464515, 0.167513, 0.128906, 0.151121, 0.158929, 0.110237, 0.148652, 0.142983, 0.130733, 0.31191, 0.121437, 0.124719, 0.312164]"
C[C@@]1(C(=O)O)NCC[C@@H]1O,"[None, None, None, 114.592556034963, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.424202, -0.056301, 0.369071, -0.369976, -0.369942, -0.467634, -0.179758, -0.254314, 0.042087, -0.472001, 0.166045, 0.148925, 0.17889, 0.369578, 0.233192, 0.152724, 0.142491, 0.154426, 0.154455, 0.131868, 0.350377]"
CC(C)CN(C)CCCN,"[87.5902162559728, None, 78.3539112849999, 78.4016019689865, 77.368722155026, 77.9014772960364, 79.9270763479874, 80.6085511220146, 87.107661835014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.438288, -0.106067, -0.427988, -0.312326, -0.172916, -0.36752, -0.247018, -0.313203, -0.134121, -0.550672, 0.139567, 0.145732, 0.141669, 0.139183, 0.158292, 0.134184, 0.145966, 0.167922, 0.151086, 0.138687, 0.141427, 0.151992, 0.150876, 0.144372, 0.156946, 0.147936, 0.129428, 0.136802, 0.222729, 0.225323]"
CCCO[C@]1(C)O[C@@H]1C,"[90.3424707299796, 85.908492135974, None, None, None, None, None, None, None, 100.045014888024, None, None, 97.6347528190096, None, 93.8665612740352, None, 99.1759149230066, None, None, None, 98.5251880900087, None, None]","[-0.436863, -0.235273, -0.119834, -0.31641, 0.30125, -0.441773, -0.343541, 0.063075, -0.432725, 0.140045, 0.135656, 0.145437, 0.135365, 0.136065, 0.119447, 0.149936, 0.142933, 0.154865, 0.153563, 0.11604, 0.154763, 0.135003, 0.142977]"
NCC[C@@H]1CNCCO1,"[87.1283696319974, 82.8443656890055, None, None, None, None, None, None, None, 99.2618836560035, None, 90.8118474620073, None, 98.7391686590035, None, None, 91.5479155190038, None, 93.7630222890113, 91.5930961669967, None, 95.6223314559897, None]","[-0.552012, -0.153412, -0.279456, 0.036782, -0.231414, -0.366562, -0.175161, -0.10006, -0.311985, 0.223466, 0.227511, 0.149221, 0.114477, 0.152151, 0.129524, 0.122775, 0.147611, 0.141307, 0.210514, 0.131807, 0.129589, 0.13013, 0.123198]"
C[C@]1(CN)CCOC1,"[None, None, 86.9062314460232, None, None, None, None, None, 100.023052073044, None, None, 90.5351159930283, None, 98.0576938850119, None, 96.1324962730215, None, 92.0298424310354, None, 91.8384521860193, None]","[-0.530309, 0.057648, -0.222028, -0.547422, -0.31866, -0.049482, -0.325581, -0.06188, 0.171377, 0.155597, 0.158002, 0.139077, 0.141327, 0.234288, 0.231684, 0.142731, 0.156119, 0.120895, 0.11053, 0.125726, 0.11036]"
Cc1cn2cncc2cn1,"[103.979496318042, None, None, None, None, None, None, None, None, None, None, 90.0318537750148, None, None, 114.809674149022, 116.976462726044, 115.589667836014, 104.954645304041]","[-0.439181, 0.163652, -0.119106, -0.024108, -0.0154, -0.257799, -0.12354, 0.077498, -0.102103, -0.225496, 0.129367, 0.156147, 0.15615, 0.164291, 0.161132, 0.148478, 0.150017]"
COC(=O)c1cncn1N,"[95.2081755160366, 100.800535724007, None, 118.034442899977, None, None, None, None, 71.070414322019, None, 98.1097771320231, None, None, 115.014242083004, 117.167852971025, 89.2361723630262, None]","[-0.25142, -0.263553, 0.36945, -0.377927, 0.025616, -0.107842, -0.274967, 0.060056, -0.045228, -0.428118, 0.148476, 0.152249, 0.15229, 0.153871, 0.169122, 0.258601, 0.259321]"
C=CC[C@@H](O)CCO,"[None, 102.477867280981, None, None, None, 89.6729186269936, 98.055811357981, 109.691710744995, None, 106.042745910005, 86.4650926189955, None, None, 106.225351029008, 99.4256635050181, None, 91.7656611419891, None, 105.382606441995]","[-0.318129, -0.147617, -0.32289, 0.086183, -0.514537, -0.328092, -0.044167, -0.484665, 0.146664, 0.140479, 0.146573, 0.16757, 0.153285, 0.133084, 0.326132, 0.155581, 0.133994, 0.124169, 0.107197, 0.339184]"
CN(C)c1cc[nH]c1C#N,"[71.4720200820038, None, 102.002842968039, None, None, None, None, None, None, None, 90.3060752080358, None, None, None, None, None, 117.515492957039, 117.902666010024, 84.2186103990315]","[-0.377007, -0.19114, -0.356088, 0.166864, -0.268277, -0.065815, -0.294717, 0.149707, -0.291847, 0.024812, 0.17286, 0.138262, 0.168486, 0.159056, 0.148424, 0.141751, 0.15195, 0.167796, 0.254923]"
C[C@H](CC(=O)O)C(N)=O,"[None, None, 96.963318188957, None, 113.781186897979, None, 103.344457210005, None, 101.079777229015, None, None, None, 91.6784373909953, None, 112.499186011005, 119.111875853003, None]","[-0.434025, -0.171027, -0.358688, 0.382451, -0.368636, -0.399259, 0.323469, -0.491137, -0.36821, 0.164119, 0.155151, 0.13999, 0.174416, 0.19995, 0.179242, 0.338134, 0.282174, 0.251885]"
CCO/C=N/NC(=O)OC,"[89.9659653300028, 66.6220030210142, None, None, 74.44264768803, 87.0097704310472, None, 101.056559395967, None, 101.415494543917, None, None, 96.037742414011, None, None, 92.2306453109922, None, None, None]","[-0.406637, -0.081089, -0.259087, 0.102096, -0.19502, -0.280127, 0.511871, -0.420478, -0.312052, -0.242995, 0.143248, 0.136001, 0.143259, 0.133733, 0.133708, 0.187165, 0.259917, 0.151741, 0.151705, 0.143041]"
NC[C@@H]1CCC[C@@H]1O,"[88.2754560840262, None, None, None, None, None, None, None, 99.2989066870171, None, 90.8369478220153, None, None, 94.4175141760354, None, 95.3305397710131, None, 98.7981545050329, None, None, None]","[-0.620397, -0.156449, -0.176276, -0.321279, -0.238527, -0.305734, 0.118137, -0.510199, 0.246633, 0.242609, 0.140579, 0.149272, 0.138967, 0.140137, 0.142328, 0.129088, 0.135297, 0.139381, 0.143536, 0.111504, 0.351391]"
Cc1[nH]c(=O)n(N)c1C,"[107.01726738697, None, None, None, None, None, None, None, None, 84.5857031639965, None, None, None, 81.0823204170312, None, 85.1121832150227, None, None]","[-0.457792, 0.14513, -0.353258, 0.290678, -0.408637, -0.054103, -0.471268, 0.068549, -0.410936, 0.15613, 0.156096, 0.137516, 0.247158, 0.2571, 0.257085, 0.127893, 0.156337, 0.156321]"
CNCCOCCC1CC1,"[84.5675054029711, 84.9672286359606, 79.6076742669377, 87.02671317404, 86.8528931810152, None, 98.015023272977, None, None, None, 91.3063245540073, None, None, 94.9929399290093, 90.4930728900274, None, 94.9885473660204, None, 94.3177402450376, None, 97.0103813640166, None, 104.781452820015, None, None, None, None]","[-0.329442, -0.367505, -0.165001, -0.087325, -0.328482, -0.092166, -0.308734, -0.11519, -0.268737, -0.269438, 0.137051, 0.122447, 0.138342, 0.221432, 0.124816, 0.12825, 0.12677, 0.115774, 0.131316, 0.128155, 0.139044, 0.146358, 0.141799, 0.133549, 0.131301, 0.131925, 0.133689]"
CCC[C@H](CN)OC,"[88.157484392003, 87.9949595609853, None, None, 87.2425762700301, None, 83.4712471799923, 100.083920446033, None, None, 96.1268486920357, None, 96.6671339410271, None, None, 89.9527876410361, None, 99.1627372340042, None, 94.0284585960189, None, None]","[-0.42714, -0.242964, -0.320711, 0.027349, -0.208906, -0.523862, -0.317725, -0.265017, 0.132521, 0.141437, 0.13705, 0.122238, 0.150928, 0.133279, 0.139737, 0.13017, 0.160958, 0.152028, 0.228714, 0.234685, 0.144519, 0.129422, 0.141289]"
C=C[C@@H](O)CN1C[C@@H]1C,"[None, None, None, None, 82.6868609299752, None, None, None, None, 109.516635734009, None, 107.139631642018, None, 106.290611965021, 95.7051626439946, None, 105.137877932007, None, None, 98.6274720570001, None, None]","[-0.297269, -0.114885, 0.083556, -0.476973, -0.260422, -0.296208, -0.189464, 0.001572, -0.441475, 0.123727, 0.133268, 0.149356, 0.115181, 0.32847, 0.159863, 0.146417, 0.137608, 0.127446, 0.143916, 0.143975, 0.141693, 0.14065]"
C[C@@H]1C=C(CN)N(C)O1,"[None, None, None, None, 74.3246759960068, None, 55.8520660540253, None, None, 101.266774911007, None, None, None, 116.589289673023, 77.7609152799989, None, 99.3604025690045, None, 91.833432114032, None, None]","[-0.412741, 0.048691, -0.180142, 0.038663, -0.2629, -0.500002, -0.037325, -0.339127, -0.285615, 0.142138, 0.131649, 0.143957, 0.123686, 0.153961, 0.176526, 0.146848, 0.230855, 0.229256, 0.161138, 0.143682, 0.146802]"
COCOC1(CO)CC1,"[85.7516148859777, 91.0007276710298, 79.640304734998, 96.3427117879901, 95.6555894330128, 97.1208229479874, None, None, None, 96.491431421007, None, None, 97.713818953024, None, 92.3799924530075, None, 105.102109919026, None, None, None, None]","[-0.255679, -0.361809, 0.044465, -0.301657, 0.119723, -0.099425, -0.479411, -0.29526, -0.268014, 0.132568, 0.147402, 0.154422, 0.152911, 0.133528, 0.140411, 0.114862, 0.340807, 0.149659, 0.14989, 0.139912, 0.140695]"
C#CCC1CCNCC1,"[None, 125.818692044978, 78.3972094059976, None, None, None, None, None, None, 131.508943657022, 88.8182513690112, None, 96.8566416590123, None, None, None, None, 94.6823229740088, None, None, None, None]","[-0.134507, -0.078937, -0.365042, -0.119001, -0.267204, -0.215791, -0.359002, -0.218055, -0.274346, 0.20415, 0.161123, 0.172516, 0.14858, 0.142137, 0.140179, 0.140817, 0.135862, 0.207257, 0.14196, 0.13647, 0.140539, 0.160295]"
CNC(=O)[C@@H]1CCN1,"[100.964943081984, None, None, None, None, None, None, None, 91.9997219990045, None, None, 111.158199278002, None, 100.247072786013, None, 94.7714292519979, None, 94.6063943850222]","[-0.309386, -0.334624, 0.292014, -0.405367, -0.039677, -0.259736, -0.121043, -0.428381, 0.178645, 0.138856, 0.139285, 0.263089, 0.136507, 0.141913, 0.138546, 0.130547, 0.117779, 0.221033]"
C=C1C[C@@H]1/C(C)=N/O,"[None, None, None, None, None, None, None, None, 106.625074262033, None, 96.7411800030185, None, None, 89.2725678850056, None, None, None]","[-0.334244, 0.043792, -0.222438, -0.205439, 0.165424, -0.469806, -0.116921, -0.378137, 0.13417, 0.130951, 0.153296, 0.137696, 0.15232, 0.169651, 0.16857, 0.140963, 0.330153]"
CN(C)CC#CC1(N)CC1,"[81.28626084198, None, 66.7148743530294, 114.478349397038, None, 124.776399596005, 87.6642623180355, None, None, None, 91.7305206380421, None, None, None, None, None, 78.2328020480203, None, 94.7802143780114, None, None, None, None, None]","[-0.353774, -0.16832, -0.34363, -0.370749, -0.002574, 0.001866, 0.058295, -0.558115, -0.243905, -0.239644, 0.131857, 0.143907, 0.140187, 0.139985, 0.126146, 0.158826, 0.182913, 0.155178, 0.237559, 0.235579, 0.141652, 0.141589, 0.142205, 0.142966]"
C[C@H](N)c1ccno1,"[None, None, None, None, None, None, None, None, 101.588059519016, None, None, None, 101.199003939035, None, 120.531301211022, 115.176766914022]","[-0.446676, -0.01947, -0.57284, 0.202156, -0.215894, -0.079208, -0.119983, -0.149264, 0.157474, 0.140942, 0.160947, 0.146549, 0.236242, 0.241383, 0.165839, 0.151803]"
C[C@H](N)CCc1ncc[nH]1,"[None, None, None, 81.9394977110072, 111.581767853003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.419597, -0.052338, -0.61151, -0.307606, -0.326872, 0.259237, -0.292997, -0.12406, -0.100499, -0.281755, 0.14293, 0.136327, 0.139762, 0.166607, 0.238284, 0.241938, 0.145021, 0.163859, 0.16383, 0.166224, 0.134188, 0.14486, 0.274166]"
O=C(O)/C=N/OC1CC1,"[None, 111.187692200999, None, None, 44.7351166099495, 74.8373508489609, None, None, None, 113.363893412998, 106.818347034009, 104.374199479009, None, None, None, None]","[-0.294051, 0.307828, -0.376695, -0.040373, -0.09691, -0.213556, 0.023786, -0.259343, -0.275415, 0.350723, 0.15904, 0.127122, 0.150719, 0.140579, 0.14469, 0.151856]"
COCCC1CNC1,"[84.8442368719858, 85.9078646269756, 87.5055025409727, 91.2987944459907, None, None, None, None, 95.3343048250035, None, None, 93.9412348449894, None, 98.0307109980087, None, 98.0878143170072, None, None, 92.6517038499992, None, None]","[-0.244245, -0.30495, -0.088107, -0.311667, -0.120922, -0.13954, -0.366785, -0.158007, 0.124384, 0.140027, 0.125708, 0.128599, 0.123038, 0.142682, 0.141871, 0.126657, 0.114421, 0.114404, 0.204281, 0.13036, 0.117791]"
CC(C)c1cocn1,"[None, None, 107.592065630981, None, None, None, None, None, None, None, None, 85.5740298390337, None, None, None, 119.740639871021, 116.795112625038]","[-0.426291, -0.124637, -0.426239, 0.083877, -0.022945, -0.223523, 0.102941, -0.29021, 0.161262, 0.138419, 0.141217, 0.119726, 0.141209, 0.138418, 0.161235, 0.162061, 0.163482]"
O=C(CC1CC1)NC1CC1,"[None, None, 92.9736159669712, None, None, 92.0555702999348, 104.202889521977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.362376, 0.323713, -0.384807, -0.091093, -0.267162, -0.253216, -0.333359, -0.085048, -0.293366, -0.236322, 0.172036, 0.159112, 0.141706, 0.134697, 0.128992, 0.12984, 0.134192, 0.240839, 0.145995, 0.149913, 0.14629, 0.145734, 0.153691]"
CO[C@@H]1COCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 94.8385727150067, None, None, None, 93.8289107340233, None, 94.2957774300217, None, 99.863664787018, None, None, 98.6174319130255, None]","[-0.263068, -0.327471, -0.032754, -0.1241, -0.313625, -0.093526, -0.350629, 0.099314, -0.605146, 0.143989, 0.129605, 0.13804, 0.132113, 0.131922, 0.158409, 0.139577, 0.136918, 0.142495, 0.145336, 0.135042, 0.251098, 0.226463]"
CC12CCC(CC1)[C@@H]2CO,"[97.2557373830391, None, None, None, None, None, None, None, 93.0539371190181, None, None, 99.3133393940163, None, None, None, None, None, None, 106.515887696023, None, None, None, None, None, 92.0373725390164, None, 102.423273998048]","[-0.442465, 0.073243, -0.366289, -0.319188, -0.055524, -0.289874, -0.311632, -0.13638, -0.17595, -0.464952, 0.150045, 0.143349, 0.152435, 0.157223, 0.144449, 0.158543, 0.140292, 0.149297, 0.144582, 0.139002, 0.144665, 0.142192, 0.149145, 0.134361, 0.129736, 0.309696]"
C#CC[C@H](O)C(=O)O,"[None, 126.860984494021, None, None, None, None, 111.137491481019, 131.992753096049, 89.6653885190483, None, None, None, None]","[-0.103317, -0.143437, -0.344483, 0.031047, -0.508021, 0.312239, -0.314029, -0.372898, 0.214789, 0.176917, 0.193719, 0.154714, 0.338744, 0.364018]"
CCC#CCC(=O)OCC,"[79.1495926970598, 124.578734261005, None, 117.957259293029, 79.8022020569816, None, None, None, 90.3054476990017, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.390448, -0.335949, 0.0198, 0.025577, -0.436405, 0.384326, -0.309145, -0.270056, -0.102702, -0.404021, 0.146514, 0.144588, 0.137287, 0.15278, 0.152673, 0.186677, 0.186775, 0.142617, 0.142585, 0.143529, 0.143531, 0.139468]"
CCN(C)C(C)(C)CN,"[81.1268735559901, 76.6132013189717, 76.6201039178829, 74.9308496900102, 83.9607041999693, None, 73.5773127770032, 87.1603725909523, 99.2982791780187, None, None, 89.780222666008, None, 89.9377274250384, None, None, None, None, None, None, None, None, 88.1242264150157, None, 99.9220231240133, None]","[-0.386237, -0.222468, -0.197198, -0.379417, 0.012439, -0.528783, -0.432927, -0.156694, -0.526068, 0.139242, 0.124493, 0.137004, 0.149817, 0.142132, 0.138051, 0.147932, 0.155117, 0.163594, 0.162849, 0.156508, 0.149622, 0.152849, 0.153145, 0.141228, 0.149521, 0.230643, 0.223607]"
CC[C@H](N)c1cocn1,"[91.0622235529816, None, None, None, None, None, None, None, None, 100.16988917903, None, None, 98.6186869310223, None, None, 101.364038806011, None, 119.849826437031, 116.871041214025]","[-0.444703, -0.226844, -0.058434, -0.520678, -0.028842, 0.001588, -0.220989, 0.105012, -0.273075, 0.144487, 0.151854, 0.136168, 0.146392, 0.147878, 0.146293, 0.223193, 0.240633, 0.164858, 0.165206]"
CCCNCC(=O)NC,"[89.4903135080266, 81.9049847160231, 82.3185131470134, 82.3153756020213, 82.2105815990362, None, 99.4444887749349, 99.3811103660236, 99.3327921730385, None, None, 97.2676600540447, None, 91.4694768940234, None, 92.2940237200462, 84.4608288730264, None, 107.876327208048, 92.2155850950302, None, None]","[-0.433512, -0.243806, -0.153489, -0.431157, -0.189596, 0.302629, -0.399785, -0.33874, -0.302879, 0.138782, 0.137615, 0.145592, 0.137475, 0.124686, 0.136285, 0.123356, 0.22751, 0.155513, 0.152835, 0.261562, 0.147726, 0.165802, 0.135595]"
CNCCCNCCCO,"[81.8422338160031, 82.3316908359801, 80.6047860679884, 82.0631169840162, 83.4561869639946, 85.0218219189655, 84.7582681389888, 89.6064026729832, 98.7297560238846, 91.4035884490115, None, None, 92.2180951309882, 89.8304233859883, None, 97.4207722500148, None, 91.1676450650364, None, 92.6799417549992, 90.9266816089671, None, 99.4357036489927, None, 91.6207065629983, None, 105.012376132003]","[-0.327798, -0.35677, -0.173426, -0.270637, -0.16287, -0.464196, -0.166511, -0.299319, -0.055549, -0.489441, 0.140164, 0.123464, 0.14036, 0.207134, 0.131548, 0.118056, 0.142274, 0.143226, 0.125348, 0.137094, 0.232951, 0.12921, 0.153587, 0.135886, 0.142843, 0.122869, 0.103027, 0.337476]"
C#CCNCC1CC1,"[None, 114.910075589018, 71.5146906940387, None, 90.3518833650272, None, None, None, 131.574832102034, 78.2478622640179, None, 95.3462274960448, 89.8661913990407, None, 105.688830834042, None, None, None, None]","[-0.07167, -0.14585, -0.228256, -0.347982, -0.191308, -0.127323, -0.274855, -0.277239, 0.206241, 0.140474, 0.149342, 0.220527, 0.121876, 0.140518, 0.135136, 0.135359, 0.137377, 0.140236, 0.137398]"
COC=C1C(=O)C=CC1=O,"[71.935121723976, 104.521036584888, None, None, None, None, None, None, None, None, None, None, None, None, 114.226718288031, None]","[-0.274242, -0.198231, 0.115832, -0.131821, 0.242268, -0.305089, -0.185133, -0.121294, 0.171098, -0.270046, 0.161097, 0.155314, 0.155036, 0.156251, 0.164132, 0.164827]"
Cc1[nH][nH]c(=O)c1C(N)=O,"[114.206010491012, None, None, None, None, None, 116.93128207798, 108.589177431996, None, None, 91.5209326320006, None, None, None, 82.8016950770063, 121.050251153996, None]","[-0.430494, 0.163938, -0.227978, -0.258162, 0.311091, -0.416166, -0.151848, 0.345167, -0.496195, -0.404718, 0.186087, 0.128816, 0.187274, 0.259736, 0.260148, 0.251872, 0.291432]"
Cn1ncc(C=O)n1,"[None, None, None, None, 104.912602201005, None, None, None, 94.0949745500293, None, None, None, 92.4747463120179]","[-0.306021, 0.198035, -0.201127, -0.097186, 0.074224, 0.063544, -0.278501, -0.229447, 0.164048, 0.167461, 0.169042, 0.166627, 0.1093]"
CCCc1occc1C=O,"[90.1247251069943, 73.1939047779725, 111.423008075976, None, None, None, None, 106.622564226004, None, None, 99.5480277600302, None, None, 97.5971022790334, None, 83.0163031549995, None, 118.389612994008, 118.167474807998, 89.3321812399978]","[-0.429195, -0.217769, -0.439951, 0.200504, -0.2288, 0.008699, -0.243073, 0.075321, 0.064851, -0.292643, 0.152448, 0.145732, 0.145158, 0.142702, 0.139211, 0.178949, 0.178522, 0.163092, 0.164126, 0.092116]"
C[C@@H]1CNC[C@H](CN)N1,"[None, None, None, None, None, None, 87.2325361260198, None, None, 100.641775947015, None, None, None, 90.614182127007, None, 93.3683191280091, 91.1143068000284, None, None, 89.9107445379995, None, 103.341319665013, None, 93.083430042015]","[-0.438968, -0.007278, -0.195732, -0.362471, -0.231493, 0.099016, -0.222675, -0.58002, -0.422261, 0.143853, 0.137527, 0.135755, 0.120529, 0.13508, 0.133866, 0.207269, 0.135137, 0.136426, 0.120074, 0.131842, 0.133151, 0.240961, 0.233233, 0.21718]"
C=C[C@H](C)C(C)(C)CC,"[None, None, None, None, 85.0946129629957, None, 82.5563390579837, 87.9748792730004, 109.276927296008, None, 104.826633468008, None, 99.5988559890089, None, None, None, None, None, None, None, None, None, None, 98.9324414310149, None, None]","[-0.287582, -0.168255, -0.196999, -0.454633, 0.089636, -0.477022, -0.489206, -0.305944, -0.44861, 0.130548, 0.126914, 0.162944, 0.173702, 0.151534, 0.149477, 0.157661, 0.148498, 0.151129, 0.168269, 0.153266, 0.157153, 0.153701, 0.149171, 0.162765, 0.147365, 0.148305, 0.146213]"
CC(C)(O)CNCCCO,"[84.0786758919925, None, 95.9141231410021, 77.2005497430226, 83.2039283459895, 81.374739611042, 81.9608330169534, 85.943632640028, 94.1727856660112, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.413078, 0.191462, -0.447458, -0.479361, -0.230557, -0.42729, -0.164908, -0.265239, -0.109448, -0.472096, 0.142351, 0.133117, 0.15275, 0.133083, 0.139646, 0.152643, 0.325303, 0.157936, 0.141905, 0.221394, 0.128306, 0.152315, 0.137371, 0.142663, 0.121163, 0.122414, 0.313615]"
Cc1c[nH]c(N)c1,"[108.232124811006, None, None, None, 109.560561364005, None, None, None, None, None, None, 76.9395059990396, 77.839981414049, None, None]","[-0.472325, 0.056282, -0.11821, -0.267239, 0.202424, -0.581762, -0.262988, 0.146246, 0.132775, 0.146012, 0.151452, 0.241939, 0.246655, 0.246466, 0.132273]"
CO/C(C)=C(\C)C#N,"[None, None, 102.273299346998, None, 101.132487985025, None, None, 96.0044844370236, None, None, 88.4348433700162, None, None, 87.533740446044, None, None]","[-0.275641, -0.27941, 0.281073, -0.499185, -0.013966, -0.431977, -0.240359, 0.008797, 0.144818, 0.157658, 0.157953, 0.178188, 0.16227, 0.179466, 0.155302, 0.156926, 0.158088]"
COCc1nn(C)cc1N,"[85.3161236400428, None, 106.458156867955, None, None, 78.0389017669391, None, None, 110.407698514007, None, None, None, None, None, None, 91.7794663400255, None, None, 112.907694370008, 89.4482704049901, None]","[-0.247247, -0.334067, -0.185416, 0.054897, -0.261105, 0.083225, -0.320839, -0.133421, 0.056081, -0.561287, 0.138413, 0.131637, 0.148333, 0.161803, 0.152557, 0.165004, 0.143113, 0.153977, 0.16249, 0.260755, 0.231097]"
CCc1cn(CCN)cn1,"[79.6421872619932, 106.625074261997, None, None, 81.0227070620034, 76.1959078340265, 87.2626565580151, None, None, None, 100.638638402023, None, None, 87.6473195750426, None, 118.474326709043, 92.9083550310289, None, 91.0521834090426, None, 98.5609561030611, None, 114.913840643044]","[-0.414127, -0.289535, 0.08346, -0.137838, -0.052952, -0.2506, -0.138878, -0.553514, -0.005523, -0.316524, 0.128817, 0.158998, 0.130431, 0.140019, 0.122181, 0.159782, 0.162225, 0.165335, 0.139663, 0.139648, 0.238119, 0.232147, 0.158665]"
CNCC1CCC(N)CC1,"[82.2990603679912, 83.2296562149959, 79.9383715100302, None, None, None, 87.6611247730078, None, None, None, 91.5397579020244, None, None, 92.6228384360364, 90.304820190039, None, 96.5761451360071, None, None, None, None, 89.4670956750139, 99.8730774220299, None, None, None, None, None]","[-0.326193, -0.353215, -0.202077, -0.135139, -0.330883, -0.302823, 0.03478, -0.566118, -0.306532, -0.291659, 0.120859, 0.138193, 0.140233, 0.208203, 0.145047, 0.124363, 0.137982, 0.150132, 0.144053, 0.161666, 0.135768, 0.125196, 0.224498, 0.22524, 0.160241, 0.135891, 0.160083, 0.142207]"
CN(C)c1nnc(N)o1,"[None, None, None, None, None, None, 117.053018823958, None, None, None, None, None, None, None, None, 81.5366369329899, None]","[-0.336757, -0.212942, -0.332504, 0.359029, -0.222615, -0.214756, 0.3391, -0.530303, -0.296377, 0.14774, 0.14693, 0.162635, 0.139472, 0.172567, 0.155517, 0.266517, 0.256745]"
Cc1cc(CCC=O)co1,"[112.115150503083, None, None, 108.231497302115, 71.7820095281129, 84.4689864901128, None, None, None, None, 87.0078879041233, None, None, 117.809167169118, 88.0646130601305, None, 88.9368505701042, None, 89.1828340980182, 118.031932864126]","[-0.466142, 0.247236, -0.285164, 0.101907, -0.388761, -0.264347, 0.111053, -0.275284, -0.068859, -0.245832, 0.156009, 0.146457, 0.156938, 0.155045, 0.174034, 0.161122, 0.160318, 0.165482, 0.103536, 0.155252]"
CNCC(=O)NCCCO,"[82.2212492520093, 81.9827958320406, 86.245464469015, None, 102.52053789298, 104.660343583, 87.9271885890138, 92.6655090480357, 100.547649597039, 93.038249394022, None, None, 92.3718348360281, 84.2230029620561, None, 110.000445173036, 95.4641991880323, None, 100.162359071049, None, 93.8188705900486, None, 107.722587503044]","[-0.321706, -0.423782, -0.190894, 0.334773, -0.465821, -0.307886, -0.301187, -0.178867, -0.139086, -0.485921, 0.148387, 0.144117, 0.136713, 0.231987, 0.159687, 0.160312, 0.267519, 0.146388, 0.205557, 0.135734, 0.122596, 0.137131, 0.128945, 0.355302]"
C=CCCOC/C=N/O,"[None, 100.222599934968, None, 86.681583223984, 70.4692606999673, 95.8620398939909, None, 63.6896534639983, 109.37105364602, None, 106.194603088014, 85.5131614660091, None, 94.6390248530111, None, 79.6635225680107, None, 105.463555103005, 82.1472031900179]","[-0.296373, -0.10678, -0.278813, -0.10662, -0.310409, -0.120205, -0.075111, -0.059431, -0.362032, 0.120014, 0.128747, 0.148652, 0.1488, 0.135661, 0.128174, 0.153841, 0.139846, 0.144558, 0.134222, 0.33326]"
CC1(C)C=COC1(C)C,"[69.1678070340072, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 116.579249529013, 112.93530476601, None, None, None, None, None, None]","[-0.455609, 0.068781, -0.487555, -0.30626, 0.049533, -0.299325, 0.187017, -0.504824, -0.435321, 0.158364, 0.159543, 0.1525, 0.173201, 0.150419, 0.15714, 0.14522, 0.142303, 0.170354, 0.155992, 0.155225, 0.151617, 0.154659, 0.157026]"
CC(C)[C@@H]1COC(N)=N1,"[None, None, None, None, None, None, 115.494913977004, None, None, None, None, None, 95.9618138249887, None, None, None, None, 94.7588790719939, None, 100.326138919992, None]","[-0.427679, -0.130574, -0.425854, -0.020041, -0.112036, -0.311635, 0.381837, -0.530258, -0.334808, 0.147048, 0.137453, 0.144224, 0.122427, 0.162983, 0.137053, 0.132, 0.134429, 0.128817, 0.144291, 0.257621, 0.2627]"
COCc1ncc(N)cn1,"[84.1094238329862, 72.979296700015, 95.7861113049686, None, None, None, 107.378085062022, None, None, None, 95.7647759990225, None, None, 82.5569665670178, None, 104.895659457976, 92.0894557860276, None, None]","[-0.242564, -0.299494, -0.129637, 0.167773, -0.234034, -0.100953, 0.222548, -0.543147, -0.102785, -0.210806, 0.128197, 0.129749, 0.138102, 0.136121, 0.150824, 0.147941, 0.246634, 0.24736, 0.148171]"
C#CC[C@H](N)COC,"[None, 125.324842462012, None, None, None, 87.4283189339892, 84.7664257559682, 131.599304953007, 88.8100937520318, None, None, 101.504600822013, None, 94.7149534420334, None, 95.616683875004, None, None]","[-0.173651, -0.097998, -0.329813, 0.02933, -0.575964, -0.119282, -0.326803, -0.244715, 0.20527, 0.158443, 0.181165, 0.146145, 0.226939, 0.249341, 0.132534, 0.143604, 0.128475, 0.127868, 0.139112]"
OC1(C2CCCC2)CC1,"[None, 90.3412157119828, None, None, None, None, None, None, None, None, 91.349622675005, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.470417, 0.11109, -0.07182, -0.290957, -0.260671, -0.238799, -0.385479, -0.286705, -0.261409, 0.321895, 0.140578, 0.16337, 0.135475, 0.136227, 0.136997, 0.132035, 0.136349, 0.148279, 0.149814, 0.132201, 0.140637, 0.139739, 0.14157]"
CCN[C@H](CN)C(C)C,"[81.7010442910386, 82.8029500950031, None, None, 86.9765124540241, None, 86.772572029004, None, 100.469210972023, None, None, 89.8611713270177, None, 93.6048900210182, None, 90.6242222710173, None, 98.7360311140114, None, 94.3497432040281, None, None, None, None, None, None]","[-0.436166, -0.119588, -0.380944, -0.003471, -0.263885, -0.573621, -0.106178, -0.436942, -0.468602, 0.143159, 0.1332, 0.133743, 0.122556, 0.104527, 0.229963, 0.144522, 0.170575, 0.136912, 0.231135, 0.233524, 0.12917, 0.146812, 0.141104, 0.132904, 0.144594, 0.167196, 0.1438]"
CC[C@H](C)[C@H](CO)NC,"[87.7709388479802, None, None, None, None, 96.1707743219962, None, 82.2319169049824, 99.0999863340199, None, None, 96.0088770000126, None, None, 98.1731555410058, None, None, None, 90.5878267490022, None, 103.453016267016, 93.6400305250008, 91.2391810909985, None, None]","[-0.451919, -0.287589, -0.094994, -0.52161, -0.124523, -0.05258, -0.483002, -0.418307, -0.344321, 0.152535, 0.146254, 0.142695, 0.126736, 0.148521, 0.157138, 0.161859, 0.162962, 0.162159, 0.171726, 0.135756, 0.117782, 0.327522, 0.228378, 0.138015, 0.148577, 0.150232]"
CN[C@H](CO)C(C)(C)C,"[81.7305372139998, None, None, 95.6110362940183, None, 83.7492336670395, None, None, 90.8595381460296, None, None, 93.4963309640069, None, 94.1432927430143, None, 102.142777475007, 99.0165276370166, None, None, None, None, None, None, None, None]","[-0.337016, -0.435799, -0.0793, -0.08405, -0.478541, -0.003318, -0.471983, -0.490668, -0.435786, 0.169987, 0.144298, 0.133862, 0.219247, 0.160422, 0.13054, 0.134958, 0.341217, 0.152903, 0.177586, 0.143127, 0.163533, 0.153453, 0.148116, 0.148966, 0.143168, 0.151075]"
CC1CCC2(CC1)C[C@@H]2N,"[88.3269118219676, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2401784749915, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.433361, -0.099801, -0.29871, -0.353847, 0.122011, -0.297557, -0.309087, -0.321631, -0.062759, -0.570554, 0.141502, 0.140571, 0.139498, 0.129834, 0.142168, 0.152806, 0.140836, 0.176553, 0.148861, 0.136793, 0.153271, 0.142825, 0.148353, 0.139222, 0.124489, 0.232424, 0.235291]"
Cc1cc(O)cnc1CN,"[None, None, None, 112.484753304006, None, None, None, 92.2482155630192, 76.8133766900013, None, 89.9540426589972, None, None, 111.062190400995, 86.6671505170204, 104.756352460043, 75.4234442550149, None, 99.5436351970056, None]","[-0.486857, 0.005332, -0.150017, 0.202953, -0.42568, -0.124603, -0.237111, 0.118131, -0.23208, -0.504661, 0.16452, 0.137248, 0.164532, 0.136164, 0.321803, 0.151256, 0.152776, 0.152669, 0.226807, 0.22682]"
Cc1cnc2c(c1)NCC2,"[103.680802034011, None, None, None, None, None, None, None, None, None, None, 89.5285915570013, None, None, 107.585790541033, 111.376572410022, 85.3261637840175, 89.6020101100299, None, 84.2807337900174, None]","[-0.478233, 0.105162, -0.128952, -0.223181, 0.081283, 0.164015, -0.228405, -0.375499, -0.142167, -0.290733, 0.140484, 0.15428, 0.155547, 0.130918, 0.148168, 0.225869, 0.133353, 0.128981, 0.152765, 0.146345]"
CCC[C@H](C(=O)O)N(C)C,"[88.0595929880362, 87.2896394449826, None, None, None, 108.961917778018, None, 78.2472347549838, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.432422, -0.25054, -0.317817, -0.15796, 0.358088, -0.311561, -0.385255, -0.312303, -0.348019, -0.339376, 0.130824, 0.143641, 0.144067, 0.172134, 0.125159, 0.172664, 0.144683, 0.185904, 0.352898, 0.15498, 0.157808, 0.171763, 0.146202, 0.14995, 0.144486]"
CC[C@H](N)c1cn(C)cn1,"[90.964332148979, None, None, None, None, None, 81.0967531239948, None, None, None, 100.077645356013, None, None, 98.5308356709944, None, None, 99.790246234025, None, 119.039084809009, 93.6933687900088, None, None, 115.080758037015]","[-0.443859, -0.220355, -0.075672, -0.522881, -0.053187, -0.072384, -0.067908, -0.330023, -0.004235, -0.309915, 0.140691, 0.149974, 0.132101, 0.144783, 0.140583, 0.139807, 0.238755, 0.217929, 0.16173, 0.147412, 0.162756, 0.162507, 0.16139]"
Cc1cc(N)cnc1C=O,"[105.293500164042, None, None, 109.057299146027, None, None, None, 96.9940661300221, None, None, 90.6882281890341, None, None, 111.717937306016, 94.9985875099951, None, 106.023293131018, 91.706675296031]","[-0.437544, 0.015072, -0.182215, 0.264127, -0.53377, -0.146658, -0.217806, 0.121138, 0.062267, -0.305069, 0.121503, 0.17098, 0.171652, 0.14551, 0.249365, 0.248242, 0.140533, 0.112673]"
CN1C[C@@H](N)C[C@@H]1C(=O)O,"[80.4265735119747, None, None, None, None, None, None, None, 112.328503563008, None, 93.013149034014, None, None, 92.3329292780193, None, None, 106.620681699008, None, 97.8813638560291, None, None, None]","[-0.348465, -0.323471, -0.214164, 0.00825, -0.568054, -0.310249, -0.11918, 0.323752, -0.319247, -0.383262, 0.152517, 0.15972, 0.152989, 0.161167, 0.144497, 0.139618, 0.238905, 0.233581, 0.180784, 0.168985, 0.165245, 0.356082]"
CCc1cc(CC)ncn1,"[80.9656037430049, 98.2660268729853, None, None, None, None, None, None, None, None, 100.424657833028, None, None, None, None, 112.836158343975, None, None, None, None, None, 106.345832757025]","[-0.424985, -0.279586, 0.198474, -0.225661, 0.198544, -0.279837, -0.424992, -0.261823, 0.025509, -0.261848, 0.137586, 0.140257, 0.162409, 0.149667, 0.130706, 0.153832, 0.130735, 0.149699, 0.137591, 0.162392, 0.140286, 0.141046]"
OCCCc1ncc[nH]1,"[97.5425089960999, 89.0096416140987, 81.0741628001232, 110.587793597087, None, None, None, None, None, None, 90.2696796861277, None, 97.9114842881314, None, 86.5541988971273, None, 116.49830086811, 119.604470418115, 95.0701235361355]","[-0.492868, -0.05187, -0.30665, -0.336591, 0.373799, -0.39393, -0.127545, -0.075682, -0.311819, 0.350554, 0.117026, 0.104298, 0.134869, 0.157144, 0.170803, 0.136461, 0.144717, 0.159903, 0.247382]"
CC(C)(CN)C1CC1,"[85.6254855769395, None, 77.1572516220249, 86.2730748650166, 93.823890662036, None, None, None, None, None, None, None, None, None, 91.3615453459749, None, 97.4816406230395, None, 103.370812588045, None, None, None, None]","[-0.58358, 0.103869, -0.423264, -0.229304, -0.553941, -0.160453, -0.257588, -0.259247, 0.172236, 0.158155, 0.158172, 0.166847, 0.143193, 0.134578, 0.141824, 0.14903, 0.230859, 0.234874, 0.137648, 0.130987, 0.13457, 0.137509, 0.133026]"
OC[C@H]1NC[C@H]1O,"[None, None, None, None, None, None, None, None, 92.9397304810211, None, None, 99.6942373570177, 92.5789128060403, None, None, None]","[-0.501154, -0.095021, -0.048886, -0.448233, -0.149253, 0.027227, -0.464396, 0.339156, 0.121342, 0.155802, 0.128649, 0.21429, 0.126439, 0.131311, 0.126374, 0.336354]"
C#CCCNC1COC1,"[None, 124.553633900997, 71.0126834940221, 84.4645939270169, 85.4893161239979, None, None, None, None, None, 88.4291957890304, None, 89.9214121910083, None, 93.3269035340066, 93.3463563130289, None, None, None, None]","[-0.145363, -0.105329, -0.308369, -0.184798, -0.344505, -0.162667, -0.013825, -0.321902, -0.004404, 0.206533, 0.155749, 0.167896, 0.14736, 0.141408, 0.208774, 0.140926, 0.113224, 0.100461, 0.094008, 0.114821]"
CNCCC(C)(C)N,"[81.6797089850211, 81.4224302950286, 80.7095800710449, 79.4426394000333, 81.3032035850443, None, 85.9480252030526, 91.3107171170319, None, None, 91.960188932033, 88.9443806779425, None, 97.6554606160287, None, None, None, None, None, None, None, 99.2135654630542, None]","[-0.325591, -0.35808, -0.198842, -0.30312, 0.102556, -0.487849, -0.411762, -0.548057, 0.136182, 0.122702, 0.138491, 0.203059, 0.159066, 0.139222, 0.139309, 0.153093, 0.143968, 0.169813, 0.151904, 0.139174, 0.139725, 0.140012, 0.22829, 0.226735]"
CNCc1nc(=O)o[nH]1,"[82.8838987559771, None, 102.632862003982, None, None, None, None, None, None, 93.5195487970196, None, None, 92.6868443540175, 77.4622209959683, None, 86.0383864989671]","[-0.327506, -0.417504, -0.201907, 0.224746, -0.288371, 0.311214, -0.280963, -0.18386, -0.13293, 0.149643, 0.139874, 0.152752, 0.233053, 0.168237, 0.174739, 0.278785]"
C[C@@H]1COCC[C@@H]1CN,"[None, None, None, None, None, None, None, None, None, 98.3206201560258, None, None, None, 93.3632990560218, None, 92.6648815390373, None, 96.2780783610463, None, None, 89.0008564880496, None, 99.0447655420167, None]","[-0.486007, -0.099101, -0.171648, -0.304668, -0.151811, -0.235404, -0.107467, -0.238425, -0.55796, 0.154119, 0.15298, 0.149851, 0.138712, 0.143042, 0.138608, 0.134797, 0.139846, 0.144542, 0.158062, 0.146715, 0.146699, 0.144671, 0.23005, 0.229797]"
C[C@@H]1CN(C)C[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.508494693023, None, None, None, 89.7388070720413, None, 91.0051202340187, None, None, 88.1744271350316, None, None, 98.6211969670517, None]","[-0.527135, -0.043996, -0.24113, -0.171339, -0.363435, -0.279243, 0.053675, -0.591894, 0.168114, 0.145402, 0.150888, 0.127856, 0.137992, 0.148226, 0.130067, 0.141841, 0.141028, 0.129343, 0.146004, 0.134809, 0.235427, 0.227501]"
COc1ncc(O)c(C)n1,"[76.4927195910262, 106.346460266023, None, None, None, None, None, 99.7067875369147, None, None, None, None, None, 104.662226110031, 82.771574645011, 92.2544906530033, None, None]","[-0.247897, -0.260445, 0.379008, -0.236535, -0.097543, 0.13421, -0.435024, 0.153335, -0.448811, -0.305052, 0.141172, 0.145243, 0.14117, 0.139549, 0.323821, 0.15889, 0.156002, 0.158906]"
CN1C[C@@H](N)[C@H](O)C1,"[81.5705224190114, None, None, None, None, None, None, None, 91.3395825309947, None, None, 89.7858702469938, None, None, 101.550408979004, None, None, 102.07061394001, 89.7061766040166, None]","[-0.372303, -0.221731, -0.276143, 0.041453, -0.593356, 0.077226, -0.482724, -0.254061, 0.144768, 0.134309, 0.14563, 0.148698, 0.138727, 0.139387, 0.232748, 0.234075, 0.141803, 0.317994, 0.157069, 0.146432]"
Cc1c[nH]c(C=O)c1C#N,"[112.279557860989, None, None, None, 109.668492912018, None, None, None, None, None, 91.0145328690306, None, None, 118.714035147009, None, None]","[-0.480281, -0.004957, -0.034075, -0.259413, 0.076249, 0.075913, -0.307313, 0.144644, -0.300752, 0.042847, 0.14057, 0.170639, 0.170634, 0.168322, 0.271011, 0.125963]"
CC(C)N[C@H](C)C(=O)O,"[84.1753122780338, None, 83.9707443440153, None, None, None, None, 110.510609989996, None, None, None, 91.9407361530107, None, None, None, 94.995449965003, None, 101.339565955001, None, None, None]","[-0.401317, -0.105345, -0.376223, -0.453548, -0.088403, -0.44317, 0.343426, -0.314998, -0.380638, 0.15105, 0.137841, 0.141756, 0.159388, 0.137565, 0.14506, 0.144556, 0.22384, 0.143926, 0.173766, 0.157819, 0.145521, 0.358127]"
CCN(CC1CC1)C(=N)N,"[79.2355614299854, 81.7550100649737, None, 86.5115282849853, None, None, 92.9836561110172, None, 100.265898056001, None, 99.4896694229992, None, None, 89.3152384970049, None, 87.467224491998, None, 103.954395958034, None, None, None, None, 97.2300095139971, 100.378849676001, None]","[-0.361715, -0.315842, -0.117003, -0.475683, -0.020796, -0.273959, -0.283346, 0.343327, -0.475034, -0.54326, 0.146249, 0.130317, 0.142794, 0.150379, 0.168108, 0.186409, 0.21229, 0.132898, 0.140926, 0.135449, 0.140679, 0.140239, 0.201613, 0.251621, 0.243339]"
CC[C@](C)(CN)[C@H](C)O,"[87.7037953849714, None, None, None, 89.0560772799102, None, None, None, 98.7830942889996, None, None, 96.2008947539915, None, 99.024685253996, None, None, 90.6988958420071, None, 99.242430877017, None, None, 100.137258711005, None, None, 104.520409075996]","[-0.442326, -0.340705, 0.063147, -0.519201, -0.218099, -0.618418, 0.052962, -0.451138, -0.493032, 0.147762, 0.143798, 0.148448, 0.151385, 0.168113, 0.154643, 0.156858, 0.170072, 0.150128, 0.160864, 0.241019, 0.251223, 0.133009, 0.15426, 0.147138, 0.137402, 0.350689]"
CC1(C)CC[C@H](CN)O1,"[85.1259884129878, None, None, None, None, None, 89.257507669008, None, None, None, None, None, None, None, None, 97.9315645760093, None, 96.4650760430022, None, None, 91.4770070020044, None, 99.9879115690253, None]","[-0.411508, 0.14995, -0.48207, -0.293098, -0.321726, 0.095488, -0.174642, -0.573643, -0.345123, 0.139515, 0.138487, 0.146562, 0.156489, 0.142994, 0.164832, 0.148548, 0.148308, 0.142733, 0.177657, 0.111755, 0.133926, 0.130332, 0.249481, 0.224753]"
COC1CC(CN)C1,"[83.5057601750122, 88.5471674810179, None, None, 82.7038036730037, 86.3653186880334, None, None, 95.1780550840413, None, None, 94.6245921460119, None, None, 97.7000137550232, 90.492445381029, None, 99.2618836560392, None, None, None]","[-0.25048, -0.300113, 0.018585, -0.3306, -0.105137, -0.171164, -0.551099, -0.260702, 0.123902, 0.142882, 0.129723, 0.11958, 0.152116, 0.157134, 0.137482, 0.119519, 0.130939, 0.226919, 0.230675, 0.135339, 0.144499]"
CC[C@@H](C)CC1(O)COC1,"[88.3564047450002, None, None, None, 88.6425488489911, 98.4555345910062, None, None, None, None, 99.1514420720327, None, None, 96.047782558057, None, None, 98.9192637420125, None, None, 97.6466754900152, None, 102.76714893, None, None, None, None]","[-0.451904, -0.240868, -0.044855, -0.536728, -0.421189, 0.124062, -0.443817, -0.076177, -0.322047, -0.039282, 0.143651, 0.144084, 0.141594, 0.134078, 0.137561, 0.15588, 0.154967, 0.16589, 0.156269, 0.152983, 0.186268, 0.315379, 0.132528, 0.11457, 0.102367, 0.114735]"
COC1(C#N)CCC1,"[84.0429078790114, 77.4967339910238, None, None, None, None, None, None, 96.2335252220161, None, None, None, None, 98.6550824530375, None, None, None]","[-0.244452, -0.296263, 0.209125, -0.26615, 0.043561, -0.253336, -0.261217, -0.250588, 0.123275, 0.149774, 0.152807, 0.158969, 0.14792, 0.151576, 0.139299, 0.139377, 0.156321]"
CN1CC2(CNC2)OC1=O,"[91.0534384270038, None, None, None, None, None, None, None, None, None, None, 91.1368971240071, None, None, None, None, None, None, None, None, None]","[-0.340948, -0.182263, -0.236074, 0.161618, -0.196708, -0.341471, -0.183921, -0.257376, 0.375273, -0.342084, 0.142835, 0.146521, 0.181598, 0.152777, 0.146202, 0.143995, 0.138257, 0.214508, 0.136756, 0.140505]"
Cc1c(N)nnn1C,"[106.978989338031, None, None, None, None, None, 77.3906849699706, None, None, None, None, 86.9846700710392, None, None, None, None]","[-0.474429, 0.020825, 0.154389, -0.587711, -0.179988, -0.169368, 0.097747, -0.347923, 0.16549, 0.168831, 0.152532, 0.251362, 0.248008, 0.163433, 0.159236, 0.177567]"
CCNCCN1CC=CC1,"[82.3718514119858, 82.1515957529711, 82.1321429739489, 71.4067591459902, 76.2435985179774, None, None, None, None, None, 100.348729244006, None, None, 90.3085852439938, None, 92.6887268810127, 86.9783949809837, None, 88.7360476900048, None, 75.345005629999, None, 113.727848633006, None, None, None]","[-0.427919, -0.133725, -0.364599, -0.172913, -0.245349, -0.16759, -0.205253, -0.156046, -0.149793, -0.186163, 0.144701, 0.128992, 0.135047, 0.128349, 0.111203, 0.201927, 0.140257, 0.128619, 0.145259, 0.134408, 0.141491, 0.130552, 0.14131, 0.141316, 0.133679, 0.122242]"
CC[C@](C)(CN)C(=O)O,"[90.4158892830083, None, None, None, 87.3423502009922, None, None, 110.265253970974, None, None, None, 98.514520437, None, 100.644913492007, None, None, 91.4456315520123, None, 98.5502884500167, None, None]","[-0.425562, -0.373998, 0.094807, -0.463099, -0.288943, -0.541229, 0.301019, -0.313729, -0.415263, 0.15455, 0.137685, 0.14944, 0.176369, 0.168355, 0.176086, 0.161807, 0.153075, 0.178401, 0.165407, 0.236009, 0.234296, 0.334516]"
C#C[C@H](N)C(C)(C)OC,"[None, None, None, None, 86.60063456301, None, 85.5376343169829, 83.1706703689664, 130.854451769998, None, 101.588059519016, None, None, None, None, None, None, None, 94.4997178550062, None, None]","[-0.120795, -0.146908, -0.071414, -0.527964, 0.161969, -0.490108, -0.451478, -0.312214, -0.273989, 0.208509, 0.163612, 0.243714, 0.238278, 0.16796, 0.169501, 0.157132, 0.160935, 0.139019, 0.15201, 0.140937, 0.151976, 0.139318]"
Cn1[nH]cc(CN)c1=O,"[None, None, None, None, 104.933309998024, 75.3995989130395, None, None, None, 92.6159358370182, None, None, 71.3534208810179, 115.998176195017, 78.5810695430327, None, 98.335052863025, None]","[-0.319978, -0.100451, -0.236681, -0.061209, -0.055964, -0.1686, -0.573429, 0.244775, -0.399937, 0.181635, 0.137635, 0.150114, 0.249585, 0.178984, 0.156276, 0.144875, 0.23776, 0.234609]"
CNOC1CCCC1,"[68.3049821590455, 55.0708173490003, 54.0197397740144, None, None, None, None, None, 94.4300643560393, None, None, 77.9372453090174, 93.6099100930412, None, None, None, None, None, None, None, None]","[-0.2948, -0.243909, -0.293683, 0.109476, -0.307227, -0.24734, -0.279278, -0.30099, 0.135984, 0.136826, 0.133906, 0.222962, 0.113598, 0.142435, 0.145364, 0.130037, 0.133598, 0.133896, 0.136591, 0.139261, 0.153294]"
CO[C@H](C(C)=O)C1CC1,"[84.0592231130416, None, None, 84.4206682969851, None, None, None, None, None, 95.5238125430245, None, None, None, 93.912996940025, None, None, 105.728363901014, None, None, None, None]","[-0.26271, -0.296455, -0.046161, 0.223714, -0.426736, -0.282351, -0.144769, -0.255604, -0.264306, 0.136568, 0.148404, 0.135126, 0.150347, 0.155399, 0.158748, 0.156042, 0.145858, 0.137206, 0.157756, 0.135812, 0.138113]"
C[C@H](CO)N(C)N,"[None, None, 97.0561895209722, None, 60.8112696810246, 60.7842867939501, 99.5342225619937, None, None, None, 88.7749532480135, None, 96.8271487360155, 89.3522615280184, None, None, 74.3955845130061, None]","[-0.434871, -0.104276, -0.069722, -0.487635, -0.134278, -0.389099, -0.513349, 0.157189, 0.135805, 0.149826, 0.13326, 0.123182, 0.122277, 0.353395, 0.151804, 0.165565, 0.146738, 0.252365, 0.241825]"
CNCC1(N(C)C)CCC1,"[80.6342789909853, 81.5799350540233, 72.2237758639963, 79.3842810630023, 79.039778622016, None, None, None, None, None, 91.3100896080335, None, None, 91.9206558650258, 88.0119023039782, None, 87.7238756730277, None, None, None, None, None, None, None, 98.4837724960419, None, None, None]","[-0.330663, -0.340849, -0.279922, 0.08272, -0.161443, -0.377907, -0.379829, -0.309155, -0.264717, -0.305659, 0.142229, 0.13965, 0.122301, 0.214856, 0.165129, 0.144167, 0.148578, 0.144449, 0.153061, 0.140042, 0.163115, 0.140698, 0.135612, 0.153426, 0.128888, 0.146705, 0.130174, 0.154343]"
CO[C@H](C(=O)O)C1CCC1,"[None, None, None, None, 108.22647723002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]","[-0.258655, -0.359071, -0.099454, 0.345571, -0.313924, -0.379368, -0.116756, -0.276198, -0.234322, -0.303224, 0.152586, 0.14088, 0.144563, 0.180407, 0.357708, 0.150991, 0.154521, 0.152819, 0.140055, 0.131256, 0.149153, 0.140461]"
COC(=O)C1(N(C)C)CC1,"[None, 98.1461726540025, None, 94.6823229740088, None, 81.2486103019681, None, None, None, None, 98.1574678160097, None, None, 92.6109157650308, None, None, None, None, None, None, None, None, None]","[-0.252756, -0.287644, 0.417236, -0.352544, -0.076548, -0.197349, -0.356069, -0.356159, -0.244351, -0.243982, 0.142795, 0.15092, 0.150954, 0.138937, 0.168014, 0.138436, 0.16784, 0.13904, 0.138525, 0.153317, 0.154034, 0.154059, 0.153293]"
Cn1c(N)cnc1CO,"[None, None, 111.444970891027, None, None, None, None, None, None, 93.7768274870121, None, None, 79.1094321210185, None, 115.727719816022, None, None, 104.746939824995]","[-0.362294, -0.085119, 0.156131, -0.61854, -0.135603, -0.378695, 0.236184, -0.092599, -0.480473, 0.166163, 0.183787, 0.153493, 0.255137, 0.255567, 0.143869, 0.13358, 0.128591, 0.340822]"
Cc1ccc(C=O)[nH]c1=O,"[109.12067755501, None, None, None, 101.310700540967, None, None, None, None, None, 83.1367848830163, None, None, 110.445349054018, 115.171746841963, 92.7019045700151, 97.9717251520149]","[-0.427466, 0.001969, -0.139828, -0.187812, 0.169097, 0.087404, -0.284545, -0.274217, 0.255734, -0.364483, 0.134414, 0.166801, 0.166804, 0.155385, 0.162594, 0.108709, 0.26944]"
CCC1(CO)CNC1,"[88.2032925489944, 89.6641335009801, 87.2632840670135, 94.9477592810164, None, None, None, None, 99.5737556290366, None, None, 96.3991875980259, None, 94.3246428440201, None, 104.055424907029, None, None, 93.5069986170513, None, None]","[-0.452822, -0.272435, 0.083846, -0.223012, -0.464547, -0.187122, -0.38063, -0.159756, 0.143911, 0.140605, 0.15547, 0.162205, 0.130368, 0.160236, 0.144269, 0.314555, 0.122814, 0.126231, 0.206186, 0.120859, 0.128768]"
c1nc2n(n1)CCC2,"[None, None, None, None, None, None, None, None, None, 116.087909982112, None, None, None, None, None, None]","[0.028178, -0.301955, 0.119911, 0.088725, -0.281303, -0.161204, -0.298115, -0.26271, 0.145144, 0.153559, 0.147165, 0.151503, 0.153583, 0.16253, 0.15499]"
C/N=C(/N)CCOC,"[76.8052190729863, None, 96.9570430990085, 89.6233454160117, None, None, 85.2301549069745, 85.4246826970184, None, None, 100.037484780007, None, 92.2067999690167, None, 94.673537848031, None, 95.8601573670313, None, None]","[-0.369258, -0.250688, 0.256156, -0.507824, -0.438681, -0.051941, -0.334038, -0.243316, 0.125337, 0.147182, 0.151192, 0.239852, 0.256428, 0.169709, 0.178131, 0.139327, 0.130569, 0.128313, 0.132306, 0.141246]"
CCc1cc2c([nH]1)CCC2,"[73.9167951459665, 107.59269313998, None, None, None, None, None, None, None, None, None, 99.5172798190008, None, None, 83.2353037960173, None, 117.004700631008, 86.0076385580091, 83.8904231920041, None, 95.4566690800156, None, 87.814864478012, None]","[-0.393914, -0.358634, 0.226091, -0.309703, 0.041068, 0.106125, -0.362427, -0.279781, -0.259807, -0.282948, 0.13714, 0.120759, 0.147911, 0.147051, 0.143254, 0.133699, 0.236673, 0.138661, 0.134471, 0.133814, 0.133702, 0.13639, 0.130405]"
CCNC12CC(C1)C2,"[82.6222275029957, 82.9905752859931, 93.3306685879971, None, None, None, None, None, None, 100.319863830043, None, None, 90.5577063170069, None, None, 105.385116478025, None, 106.417368783022, None, None, None, None]","[-0.420873, -0.132377, -0.346251, -0.284089, -0.084429, -0.325867, -0.084461, -0.068355, 0.130093, 0.145062, 0.134796, 0.118527, 0.132283, 0.205416, 0.128975, 0.121646, 0.133866, 0.125265, 0.126871, 0.1203, 0.123603]"
C1=CC2C3C=CC(C3)C2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.427400639, 111.835281489005, None, None, 112.433925075027, 112.477850705023, None, 103.797518708002, None, None, 83.5691385840305, None]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(O)C(C)(C)C,"[None, None, None, 87.4289464430233, None, None, 99.3666776590243, None, None, None, 103.006229859002, 99.9722238440293, 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]"
CCCOCC(C)O,"[None, 86.0440340799885, 86.3496309630017, 89.9822805639973, None, None, None, None, None, None, 98.220846225028, None, 94.2192213320366, None, 95.7258704410137, None, None, 101.480127971039, None, None, 106.084789013042]","[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=C\CC/C=C\CC/1,"[None, None, None, None, None, None, None, None, 103.781203474008, None, 85.1203408320378, None, None, None, None, None, None, None, None, None]","[-0.16266, -0.128377, -0.347991, -0.216169, -0.162629, -0.128513, -0.347503, -0.216196, 0.13004, 0.132082, 0.157373, 0.148262, 0.144768, 0.142508, 0.130036, 0.132123, 0.157303, 0.148268, 0.142515, 0.144758]"