71148130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 17 17 18 18 18 12 13 13 15 10 27 11 28 14 31 16 9 16 26 17 37 38 10 13 19 11 20 12 21 14 22 23 24 25 17 29 30 18 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 10 13 19 1 1 10 3 9 11 20 1 1 11 4 10 12 21 3 1 12 1 11 14 22 3 1 13 1 9 2 23 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.9138 1.3875 -1.7347 -3.8071 -2.7983 2.5086 0.9266 3.6633 -0.0885 -1.4856 -2.5645 -2.1933 0.1343 -3.1984 1.8314 2.1393 3.1759 3.0171 0.0161 -1.5388 -2.6997 -2.1546 0.1463 -3.2158 -4.2063 0.7609 -1.7055 -3.6994 1.0986 1.9356 -3.4485 3.9015 3.0811 2.4466 3.8474 3.4147 4.5867 3.7841 -1.1727 -0.8067 2.8574 0.9302 -3.1456 1.8405 1.9358 -3.6059 1.1164 1.578 0.596 -0.8395 -0.363 -1.8471 -1.9832 2.225 -2.3901 3.0745 1.247 1.7135 0.6839 -0.9609 -0.4744 -1.8238 -1.6592 2.254 2.7583 0.8475 -2.7865 -1.7891 -3.7705 -1.5792 -2.5487 3.9104 3.4763 2.4638 -3.8325 -3.4481 0.333 0.3218 0.2949 -0.4393 -0.0545 1.2148 -0.4899 -0.3881 0.1384 -0.2905 0.1735 -0.206 -0.1989 0.3434 -0.3356 0.1083 0.246 -0.7712 1.2241 -1.3777 1.2584 -1.2972 -1.2931 1.4382 -0.0387 -1.4407 1.2618 -1.4022 -0.1919 -1.4103 0.309 0.114 1.3261 -1.1862 -0.1838 -1.5865 -0.0212 -1.3878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DA26200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 32.9241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18122343742228271051 11578080 2 17096626744036937478 11680986 33 18410849945511557553 12839892 36 18123734611895443138 13140716 1 18410583868525606667 13380535 21 18411143575572977865 14790565 3 17331128196113498936 15042514 8 17255963897552658946 16945 1 18339365141487172393 193761 8 18410293614203005061 19591789 44 17979358882508176150 20028762 73 16831515051189981566 20510252 161 17910683385974153969 20600515 1 17981894042889286054 20905425 154 18341902934398547726 21029758 11 18053091835581859805 21029758 27 18046079154720042541 21339142 51 18048877390469804006 21501502 16 18412546535129664217 21650355 55 17976532815539453730 2334 1 18338234998200244027 23366157 5 18114181956099431590 23402539 116 17766840910983027677 23559900 14 18411692171571486258 2748010 2 18409168844162640303 350125 39 18194127304975000497 43471831 8 18193838369364926096 589210 1 18411422812433630513 59755656 215 18265336281687605687 7364860 26 18413106156467665304 81228 2 17550964593724876978 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.25 6.04 4.52 0.75 0.57 1.75 0.05 2.1 -0.22 -3.86 -0.37 -0.28 -0.2 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 641.313 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 191.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 13 40 64 116 104 17 73 70 27 76 103 106 4 85 74 90 36 112 110 69 59 5 49 51 79 94 114 89 77 56 10 98 32 50 82 37 57 67 38 99 71 72 107 15 117 81 93 87 83 43 92 124 97 123 28 54 48 41 46 122 31 12 80 3 53 88 24 96 47 66 23 35 30 39 16 68 78 121 55 61 108 101 58 25 118 102 100 33 34 42 119 84 75 109 60 111 18 62 86 20 105 65 52 9 21 29 91 26 95 14 113 44 7 19 125 115 45 22 6 8 63 120 2 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.28 16 0.57 17 0.27 18 0.06 2 -0.56 26 0.37 27 0.4 28 0.4 3 -0.68 31 0.4 37 0.36 38 0.36 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 -0.99 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 1 9 10 11 12 13 rings 18 5 3 2 0 0 0 0 1 2