52848397 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 17 16 7 7 6 6 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 15 6 7 5 7 23 6 11 12 9 10 14 17 10 23 24 15 25 16 26 14 18 19 27 16 28 29 30 31 20 32 21 33 22 34 22 35 36 1 1 1 1 2 3 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 10 17 14 13 27 1 1 9 7 23 10 8 24 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 6.7186 1.8502 1.9271 -0.5096 3.1523 3.2998 1.1699 -1.4032 -0.2064 -1.3119 4.228 4.4822 -3.919 -2.5408 5.4082 5.5315 -0.0632 -4.4948 -4.6504 -5.8023 -5.9577 -6.5336 -0.3748 -2.2741 4.1273 4.5855 -2.4847 6.4501 -0.2311 0.5606 0.4144 -3.9372 -4.2151 -6.2507 -6.5273 -7.5515 -1.5278 0.8582 0.4308 3.9321 0.0288 0.1865 0.8807 -0.8026 1.3986 0.6295 -0.5096 -0.1749 -1.0453 -1.5222 -0.8714 -0.7054 -1.4715 -1.0602 -0.5779 -0.6079 -0.1256 -0.1406 2.7975 1.1258 -0.6379 -0.0481 -2.5926 -0.9871 -2.5572 -1.4236 -1.2516 -1.4216 -0.5602 -0.6194 0.2384 0.2117 1.4131 -1.605 0.9374 0.5697 0.4253 -0.9562 -0.0359 -0.2219 0.1157 0.0345 1.1645 -1.6216 -0.1041 -0.2923 0.5084 -0.8666 -0.3819 1.1662 -1.1959 1.3448 -1.0175 0.2529 0.3663 0.1659 2.2391 -2.6949 -0.4838 -1.3767 -0.4676 0.5092 -1.3322 2.0269 -2.1921 2.3339 -1.8675 0.3918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0326670D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.1832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14405176275515596754 11265709 11 18411420613569111244 11646440 116 18131361825489329235 11796584 16 17968098637556823498 12166972 35 17967818266439170053 12236239 1 17894633638881229380 12516196 113 18342738550187354885 12730499 353 13551189974666399072 12760667 363 18408880715843952579 12788726 201 18336557044619366600 13004483 165 18411132550460630908 13533116 47 18333446531025926818 13862211 1 18412822495363345479 14251752 14 17894345557991655423 14251764 30 17749113339528094211 14294032 229 18050020903959393453 14341114 176 16660367004345526767 14347329 18 16951943121783108845 14933364 13 16081088177817471719 15131766 46 14834686268206372202 15183329 4 16660358160627990903 15219462 58 17909513235709785496 15885798 251 18343022211334197640 17349148 13 17631464500281540463 17844677 252 16660648462105367239 18006028 8 18413385440815986620 1813 80 18201446895044872325 18222031 100 18201440302259322045 19141452 34 17489585696859837007 19489759 90 15841557375310588363 19784866 240 17604147043690098142 20511986 3 15554445159391941807 20642791 105 18263076617973989228 20832881 197 18334012813209052361 21267235 1 18040999510438307466 21285901 2 17988376878994130492 21344244 181 13262674794675040248 21365058 27 11819277720347988081 21641784 216 18115040614208954716 21792934 111 18339349816791250784 221357 26 15357691985870746950 22224240 67 16343694448817216902 23198884 109 15357697479059746487 23402539 116 17988923370954548415 23536379 177 16587742036142275543 23559900 14 18129381664612951904 23569943 247 17701556008321070519 23845131 108 17122845530472498041 3004659 81 18186523215695253390 314173 85 18272936028686013225 3411729 13 17773027786284055488 4098825 35 16298100961087238270 4325135 7 11887952155877264803 463206 1 18336822095462516794 465052 167 17967821565021674922 5104073 3 18057891436277137027 5207 217 9511456732195624731 53794403 172 7997098237905784190 57527293 21 17488723672018518438 59755656 215 18411421670131274318 6442390 28 10953455232681552209 8863177 126 17898302842617735795 9971528 1 17988925621517820513 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 469.09 16.22 2.19 1.42 3.52 2.57 0.17 -8.96 -1.99 0.04 -0.73 -0.69 -0.09 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1000.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.1 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 6 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.03 14 -0.18 15 0.18 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.49 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.56 5 0.23 6 0.04 7 0.33 8 -0.14 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 5 2 3 5 6 7 rings 6 13 18 19 20 21 22 rings 6 5 6 11 12 15 16 rings 23 0 0 0 2 2 0 0 1 1