162350 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 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 24 25 26 26 27 27 28 28 29 29 30 30 13 15 11 39 12 40 14 41 17 43 18 44 19 45 22 24 23 31 51 12 13 32 14 33 16 34 15 35 17 36 18 19 37 38 20 21 22 23 22 42 25 25 26 46 27 28 29 47 30 48 31 49 31 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 11 2 13 12 32 2 1 12 3 14 11 33 2 1 13 1 16 11 34 2 1 14 4 12 15 35 1 1 15 1 14 17 36 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.6759 3.1455 5.7408 7.1756 5.3511 1.1557 1.9801 -2.5027 -1.3425 -8.7863 3.6687 5.1944 3.0637 5.7906 5.0785 1.5722 5.5817 0.6684 1.108 -0.7028 -0.2625 -1.1683 -1.68 -3.4262 -3.1031 -4.832 -5.8096 -5.1897 -7.1371 -6.5172 -7.4909 3.3875 5.4995 3.2376 5.7169 5.2453 6.6508 5.0381 3.4594 5.4289 7.2524 -0.622 4.3933 0.4341 2.8691 -3.8269 -5.5715 -4.4539 -7.8907 -6.7805 -8.8504 0.8997 -2.2214 -1.2523 0.1286 3.0851 -2.2993 2.1117 0.6368 -3.0122 1.2364 -0.9109 -0.9937 -0.3466 0.318 0.7793 -0.1064 2.1412 -1.1105 1.1232 -0.8756 1.3538 0.3515 -1.914 -0.343 -1.5591 0.0706 -0.8795 1.4149 -0.4879 1.8065 0.8551 -0.2968 -1.8313 -1.0375 1.0712 0.0654 2.1245 2.4757 -2.5256 -2.1286 -0.5407 2.3122 3.1118 -2.9132 1.7492 -2.3137 -1.9316 2.1769 -1.2327 2.8556 2.1988 0.6872 -1.1694 -2.1497 -0.0665 0.3656 1.0167 -0.6025 -0.1741 1.2177 -0.5442 -0.954 -0.8551 0.3406 -0.3449 0.9281 0.2116 1.3955 0.5609 -0.2582 0.4366 -0.3808 -0.0326 0.7978 0.157 0.6248 -0.0273 -0.3316 0.1024 -0.5053 -0.0712 -0.375 -1.8189 -0.2155 1.1762 -1.1384 1.7455 1.6254 2.2851 -2.0374 -2.4316 0.6348 -0.7468 0.1999 1.2199 -0.738 0.9093 -0.4633 0.3472 -0.7467 0.0348 -0.4182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00027A2E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.3221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822289110826501401 10050765 1 17972323081478760337 10816530 90 17967823781768359916 10835480 77 18271242823892792592 10906281 52 18187938303786078088 11007060 377 18410016538016461787 12236239 1 18202561766350898225 12741549 16 17917703571188031120 12838862 33 18188191161992028365 13533116 47 17632579344641882946 13617811 41 17967257472427573165 13782708 43 14405178461553366469 14170010 4 18411138043317620477 14294032 229 17386566851863772221 14394314 77 18340209571462586281 14556957 393 16200164217669371233 14933364 13 18273214188565260229 15131766 46 16484697026759910112 15183329 4 18059577945416984963 15849732 13 18059855069375534469 18608769 82 18335142055497633507 18681886 176 18272362097276526891 20157964 124 18060138743370030380 21150785 3 17346595275320259749 21267235 1 18409174325137034827 21792934 111 18261659386171614288 21859007 373 17749653135239366653 23516275 100 18339352084630039304 23559900 14 18342737450659955176 23569943 247 18053391997877853939 23576562 1 17677912299370896223 24771293 8 18335695100117253429 255183 451 17487069856244113926 3004659 81 18187087264685763196 335352 9 18333169478963126222 3383291 50 18115311197881955603 34797466 226 17775570840054827789 350125 39 18187643583790012501 3633792 109 18201441350822056201 4073 2 18262519311390934011 4093350 32 17846779598389570302 5385378 56 17894907382753849155 57527293 21 17824244103505681912 5758199 1 18334012770923939625 59682541 52 17632580426905173926 59755656 215 18409168783526682950 6328613 192 18041287659055802573 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.27 20.68 2.45 1.08 18.67 0 -0.14 -8.52 -3.86 -1.31 0.49 -1.43 0.34 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 8 6 1 7 5 4 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.42 14 0.28 15 0.28 16 -0.14 17 0.28 18 0.08 19 0.08 2 -0.68 20 0.09 21 -0.15 22 0.08 23 0.47 24 0.05 25 -0.14 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.53 7 -0.53 8 -0.16 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 8 20 22 23 24 25 rings 31 5 5 0 0 0 0 0 1 57