6604926 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 8 8 7 7 7 7 7 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 19 19 20 20 21 22 22 22 23 23 24 8 17 18 9 18 28 12 18 29 10 17 15 24 16 21 10 11 11 13 14 25 15 19 14 26 27 16 20 22 21 30 23 31 32 33 34 35 24 36 37 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 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 36 37 5.0207 0.1455 0.7095 -1.5126 6.233 -3.9966 -5.0096 4.1482 2.124 4.8934 2.7598 -2.6987 2.8198 4.2222 -3.9316 -5.0746 6.2438 -0.1797 -2.6096 -6.3074 -3.7886 7.4034 -6.3967 -5.2176 2.2906 2.2884 4.7656 0.2935 -1.633 -1.7026 -7.2245 -3.7886 7.3917 8.3388 7.3927 -7.358 -5.2191 -1.3361 -1.341 0.9286 0.3129 0.5789 1.5574 -1.9532 -0.2857 0.8963 0.8842 -0.34 -0.4298 2.1012 2.1152 0.2115 -0.6073 -0.7359 -0.1581 -1.8159 0.0339 -2.5284 -1.6413 1.4201 2.1325 -1.3081 3.0502 3.0543 1.8565 1.3228 -2.3977 -0.5517 -3.6132 -2.2823 -1.0738 -2.2783 1.9201 3.2171 -0.0021 0.0012 0.0019 0.0022 -0.0016 0.0002 -0.0008 -0.0008 0.0016 -0.0005 0.0002 0.0022 0.0019 0.0009 0.0004 -0.0011 -0.0024 0.0017 0.0025 -0.0029 0.001 -0.0011 -0.0031 -0.0016 -0.0003 0.0028 0.0013 0.0026 0.0019 0.0042 -0.0041 0.0012 -0.8876 -0.0029 0.8884 -0.0045 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C87E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.8838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18337671914966323149 10299344 5 18113902645965742126 10319926 262 18340758329766849451 10595046 47 18265615574805099044 10835480 77 18342451595070394768 11315181 36 17703793634651682529 11524674 6 17418091022847859127 11578080 2 16734652071486902319 11719270 70 18060419093408818542 11796584 16 18343866623806929502 12107183 9 17976253539342873425 12166972 35 18408889567761552248 12236239 1 18408886256457070980 12730499 353 11602821294567637568 13073987 5 18338517563850741104 13167372 99 18413109441959774600 13167823 11 18337388343776072458 13533116 47 13757810187469275700 13785724 45 17979918212105711186 13885169 127 18411699859678958096 14251752 14 18411981347250394512 14251764 18 18335419080344483820 14341114 176 18336550503331563525 14420673 8 18408325471167374735 14904525 67 15574712503985984022 14933364 13 18409168817944651372 15183329 4 18335699420858926338 15196674 1 18410855507378096288 15338160 23 13479402822330324799 15419008 42 17985547745334213508 17492 89 18047193231041082619 17844677 252 18338805618627873273 19489759 90 18131350808961420745 19611394 137 17969518168320782267 20281389 69 18335420166686749809 21065198 57 18266740357972802873 21130935 74 18413386558093410178 21236236 1 18411981390912282295 21267235 1 18335425690288661379 21279426 13 18411983533457391430 21315763 129 18412545435517855261 21315763 28 18411417332535636127 220451 1 17095519599904239954 23402539 116 18341890809969764549 23522609 53 17970093109275177084 23536379 177 18410293618355528296 23559900 14 18342169024945290233 23569943 247 17241875498457534930 3004659 81 18334857217191783840 3103668 31 17970344811459652692 335352 9 18410573976693476724 3545911 37 18411419505788931985 38695281 34 18272369754560534071 4073 2 18041565848925662482 4214541 1 18410855477719695489 465052 167 18343868831878776614 5104073 3 18410855507415091872 531348 171 18272087227828239871 559249 180 18411698781610758607 59755656 215 18339927017572370878 59755656 520 17167863071518839595 6327066 14 18044648712665090605 6328613 192 18260274079051846716 9965369 4 18410855447496558665 9995097 60 18413951680582371094 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.27 20 2.35 0.59 8.59 0.08 0 1.16 0.02 -1.06 0 -0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 12 10 13 9 16 3 8 14 5 2 11 4 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.28 10 0.23 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 0.31 16 0.31 17 0.3 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 0.18 23 -0.15 24 0.16 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.55 5 -0.57 6 -0.62 7 -0.62 8 0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 donor 1 4 donor 1 6 acceptor 1 7 acceptor 5 1 5 8 10 17 rings 6 6 15 16 20 23 24 rings 6 7 12 15 16 19 21 rings 6 8 9 10 11 13 14 rings 24 0 0 0 0 0 0 0 1 7