54680430 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 8 8 8 10 10 11 11 12 12 13 14 14 15 15 7 24 9 6 9 18 6 7 10 7 8 9 11 14 16 17 12 19 13 20 13 21 22 15 23 25 26 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 -0.5172 -1.7513 0.4308 1.123 -1.2435 1.4406 -0.29 -2.7028 -0.8909 2.1723 2.755 3.4877 3.7782 -3.5243 -4.2676 -3.0684 -2.8634 0.6955 1.9837 2.9902 4.2852 4.8003 -3.5412 -1.4709 -4.8539 -4.304 2.2764 -2.3439 -1.7504 0.5728 -0.0223 -0.7782 0.9245 0.2249 -1.4668 1.5041 -1.1891 1.0968 -0.2471 0.1026 1.0957 -0.5015 1.1965 -2.7209 2.5629 -2.2385 1.8341 -0.5601 -0.8549 2.44 0.9427 2.0716 0.494 0.2914 -0.037 0.1001 0.4211 -0.1004 0.3476 0.6943 0.2257 0.0712 -0.3488 -0.1749 -0.389 -0.5469 -1.0484 1.4319 1.1742 -0.1807 0.2324 -0.506 -0.1993 -0.5799 -1.0614 0.5587 -1.9479 -0.577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425B6E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.5678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18337672043551058728 10967382 1 18411987940241478050 11132069 177 18341048601195180560 11206711 2 18194412095143574916 11401426 45 18342729711197394224 11471102 20 18411698768635906756 11543360 7 15841547509058410072 12730499 353 18115021880547558661 13140716 1 18340211885599677794 13380535 76 18412827979888967254 13571099 22 18413109450596740196 13583140 156 17095525110379091633 13897977 150 18341617069881000720 14115302 16 18261684730794486572 14897335 6 18411697712005444978 14911166 2 18411703158013349086 14993402 34 17775844618629563685 15279308 100 18334857229380366469 16945 1 18340217301569138482 18186145 218 18410577249637949533 18619055 16 18409731776556410192 200 152 17704351043833683948 20201158 50 18342179955531257774 20528008 55 18413670218749064048 20645477 70 18342177721942782703 21029758 11 18273211967803619264 231179 274 17749100059246400973 2334 1 18196096770490766786 23402539 116 18343012264247865188 23402655 69 18343579612422000885 23493267 7 17603871087313788217 23559900 14 18342178882501401832 25 1 18336259047029828415 2748010 2 18269283537168922858 3286 77 16630233719617526274 34934 24 18410848889334581722 353137 74 18338235959982898113 528886 8 18412824711444956162 57005193 9 18410849950123107418 69090 78 18412823594685010695 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 6.59 2.01 0.8 1.83 0.33 -0.06 -1.51 -1.98 0.07 0.15 0.44 -0.1 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 628.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.29 15 -0.3 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.15 26 0.15 3 -0.55 4 0.03 5 -0.12 6 0.12 7 0.05 8 0.28 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 5 6 7 9 rings 6 4 6 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 15