63238479 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 16 8 8 7 7 6 6 6 6 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 15 16 16 17 17 18 19 19 19 14 18 11 16 12 16 6 7 26 14 17 8 20 21 9 22 23 10 13 14 24 25 11 27 12 15 15 28 29 30 31 18 19 32 33 34 35 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 -4.8351 5.1183 5.9611 -0.3245 -4.8319 0.5762 -1.7081 2.0076 -2.6515 2.8462 4.161 4.6424 2.4994 -4.0884 3.8354 6.2562 -6.0874 -6.279 -7.0979 0.3217 0.444 -1.9829 -1.8362 -2.566 -2.3618 -0.0862 2.4839 1.8427 4.2185 7.0522 6.6149 -7.1668 -7.9439 -6.6591 -7.4808 -1.8131 -1.6017 0.4605 0.1042 0.7542 0.2429 0.0269 0.336 -0.1652 -0.7713 -0.6369 0.5408 1.539 -0.2691 1.6487 -0.8994 0.2941 -1.0679 1.2773 1.1439 -0.6032 0.9451 -0.8083 0.6896 -1.0537 -0.7417 -1.7081 2.3983 2.5745 -0.8891 -1.4398 -1.6459 0.7913 1.9903 1.836 0.465 -0.3349 0.584 0.2189 0.1619 -0.926 -0.2219 -0.5138 0.9659 -0.663 -0.2667 0.2581 0.0225 0.5204 0.4158 0.2053 -0.1841 -0.084 -0.6232 -1.4998 -1.6131 -0.7564 -0.9227 1.6493 1.5413 0.7369 -1.0726 0.1363 0.8298 -0.548 1.0889 -0.2987 -1.1198 -1.3285 0.2365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C4F14F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.3024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 12468360146255686073 10354089 29 17846499249353550512 10835480 77 18340201990069335297 11315181 36 18060703901437776137 11545043 162 17749399216893568169 11719270 70 18059855047558261214 11796584 16 17603590746313977986 11858739 19 18413110545607867262 12166972 35 18410859888440696729 12236239 1 17775004583113796927 12730499 353 9439404636069491076 12788726 201 14056986214058870149 12916748 109 12103850046719369106 13073987 5 10663831766902153581 13167372 99 17988369178371378761 13533116 47 14117251524798815820 13914758 101 18337390444648161177 14123256 10 14405182868358578173 14251764 18 18411134766932403980 14848160 23 18412265060284913411 15183329 4 14923939059649633111 15348495 7 18337111284373590257 15475509 35 17604691298188691522 15537594 2 13767922446742657049 17844677 252 18410300228716768305 17857418 61 18408322181190868571 19489759 90 18260830402165752297 21267235 1 18201160963078661366 21315763 129 18411138052356006357 22224240 67 16988837281497168950 23402539 116 18333730234879271237 23536379 177 18411138039444237153 23559900 14 18411132576399181481 26918003 58 18413392046417496859 29717793 49 14562526267837901058 3004659 81 18187083962066753032 34797466 226 11314314914636681002 351380 180 18411421726134160225 4073 2 18041002898418470179 4325135 7 11600002150695371113 4340502 62 12103848943203295060 465052 167 18343306959798681174 5283173 99 18410572847777071209 5385378 56 17095802097763383011 542803 24 9151177532360657139 559249 180 18260547836283562515 59755656 215 17967531238133094219 59755656 520 16226048899462767691 7495541 125 17346316050436933635 9971528 1 17894915173713520285 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 20.14 1.52 0.84 11.79 0.09 -0.01 1.41 0.31 0.16 0.04 0.08 0 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 784.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 81 95 74 41 18 47 35 12 38 84 5 127 29 135 118 22 147 16 89 26 101 36 145 4 65 25 132 6 54 139 2 136 97 68 11 60 13 90 121 28 92 115 124 75 141 43 76 15 107 114 51 61 85 70 79 20 137 96 102 80 14 50 150 59 37 112 30 7 55 104 53 149 39 123 82 87 42 134 72 99 143 24 83 63 62 45 3 73 117 109 125 52 94 48 57 131 21 142 49 113 91 106 129 128 88 133 23 119 86 40 58 130 77 140 33 122 17 126 138 100 110 19 46 108 103 93 9 34 152 111 116 10 8 146 144 69 105 31 67 32 78 98 27 56 148 120 44 64 151 66 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 -0.15 11 0.08 12 0.08 13 -0.15 14 0.2 15 -0.15 16 0.56 17 0.05 18 -0.11 19 0.18 2 -0.36 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.36 32 0.15 4 -0.9 5 -0.57 6 0.41 7 0.27 8 -0.14 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 14 17 18 rings 5 2 3 11 12 16 rings 6 8 10 11 12 13 15 rings 19 0 0 0 0 0 0 0 1 2