752220 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 8 8 8 7 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 13 13 13 15 15 15 16 16 16 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 25 25 25 12 14 17 24 17 8 11 6 12 14 8 10 12 15 10 11 17 26 16 14 18 19 27 28 29 30 31 32 21 33 22 34 21 22 23 35 36 37 38 39 25 40 41 42 43 44 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 38 39 40 41 42 43 44 0.9411 -2.6642 -4.7635 -3.5565 0.6719 2.0258 -1.3136 -2.238 -3.1392 -1.7894 -3.9738 0.0778 3.2987 2.129 -1.8049 -5.4338 -3.6313 4.498 3.2303 5.5608 5.629 4.3614 6.7698 -3.0333 -1.8524 -1.104 -0.9988 -1.4892 -2.6362 -5.9121 -5.9326 -5.6054 4.5722 2.3131 6.5582 4.2968 6.4939 7.4199 7.3389 -3.8807 -3.3194 -2.0998 -0.9908 -1.5431 -0.6093 2.5226 1.8766 -2.0585 -2.7475 -2.4683 -1.337 -2.2973 0.2398 -0.0449 -0.7928 -1.6343 -0.3864 -1.2148 -3.7047 -0.5484 1.5889 -0.7455 0.774 1.2161 0.0558 1.5752 2.0729 3.8924 4.7754 0.7323 -3.7434 -4.1921 -4.293 -1.4334 -0.3502 0.2789 -1.6451 1.0778 -0.2353 2.4751 3.1255 2.015 1.7526 4.138 4.046 5.8314 4.5275 4.6187 -0.0216 0.0543 0.7139 -0.535 0.5784 0.5885 0.0393 -0.3557 0.0888 0.2626 -0.3076 0.217 0.0719 0.2328 -0.6141 -0.5111 0.3237 0.6868 -0.6992 -0.2403 0.5307 -0.8553 -0.4073 0.2507 -0.0922 0.5947 -1.3538 0.3135 -1.0194 -0.9464 0.4425 -1.2071 1.2931 -1.1977 1.0135 -1.4612 -0.5324 0.4723 -1.2856 -0.3988 1.297 0.0475 0.5365 -1.1309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B7A5C00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18339920528151411244 10411042 1 17691405639132892703 10595046 47 18338231673996270918 10670039 82 18336838524149631276 10871710 139 18413105044535398501 10937287 8 18124033425581579585 10951579 204 18267885925870375060 11513181 2 18200314286420050847 12107183 9 18047462332438657634 12173636 292 18341043004926906863 12236239 1 18187356684085113938 12390115 104 18130519547895093699 12596602 18 17240760722283392448 12978246 48 18336830779796562728 13911987 19 18337934754786559223 14251764 75 18054519001970840313 14394314 77 18411425012217554857 14508225 48 17983279719799150503 14739800 52 18268410478293066632 14747282 540 16675293647987790316 14765038 42 18058469641669960017 14767858 380 18269257093715054879 14790565 3 18337955571886315706 15064981 113 18130781231894769582 15183329 4 18411425016807128830 15320467 1 18410856598685976712 155225 5 18411983546770522512 16988056 13 16320901211389870205 17974551 9 14062903523725987961 19611394 137 17970924473230646739 20101258 96 17978798140168562331 20511986 3 18187348953011729044 20771845 165 18200891625210323790 21033648 29 15502640599323330862 21033650 10 18266203728386008870 21049683 271 18263074565991796461 21734292 116 18411136956881142960 23559900 14 18128248093978947424 245318 6 17387994198767290556 34797466 226 17417540236531521428 38570 142 17024905712774781244 397830 11 11530762682854251524 44249763 50 17416107598982739928 4487111 67 18339078168879619920 469060 322 18194142887041920235 474 4 17967814972394516778 5047190 69 18271237322979164216 5104073 3 18186522085739417234 550186 7 18201729465659854052 6036956 94 18333457551385404109 6299153 45 18335133143223976170 6328613 192 17897454007310046204 636775 72 18196933499763521696 6371009 1 18335412513229212308 6608658 132 18342167916737765463 6700243 42 17553802780996864614 7808743 9 18412261718489185936 9981440 41 18334016102922451618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.94 13.52 4.73 0.79 15.71 4.12 -0.03 6.86 -0.92 -5.11 -0.08 0.22 -0.04 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1047.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 17 14 19 18 20 12 3 7 16 5 15 9 6 1 13 8 11 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.28 10 -0.15 11 0.17 12 0.43 13 0.05 14 0.43 15 0.14 16 0.14 17 0.63 18 -0.15 19 -0.15 2 -0.43 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.28 26 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.34 6 -0.34 7 0.05 8 0.17 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 acceptor 5 1 5 6 12 14 rings 6 13 18 19 20 21 22 rings 6 4 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 1