33741 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 7 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 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19 5 31 16 19 10 14 15 5 6 10 20 7 11 8 21 22 9 23 24 9 25 26 27 28 29 30 12 13 16 32 17 33 34 35 36 37 38 39 18 18 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 5 10 6 20 2 1 5 1 4 7 11 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 -1.2421 3.5426 -2.3974 -1.5979 -0.698 -3.0394 -0.7842 -3.0802 -2.2237 -1.6466 0.7637 1.4939 1.3514 -2.4472 -1.814 2.8237 2.681 3.4173 4.8969 -1.1682 -3.5286 -3.6455 -0.3267 -0.2269 -4.1155 -2.7274 -2.2294 -2.6578 -2.1192 -0.631 -0.8516 1.048 0.8111 -2.9045 -1.451 -3.0714 -2.0392 -2.2595 -0.7302 3.1423 4.4445 5.3167 4.9605 5.4981 1.4059 -0.4131 -2.3616 -0.0487 1.0757 0.4487 2.3543 1.7118 2.8207 -1.3078 0.6314 0.3076 0.5554 -3.5662 -2.6794 -0.096 0.152 -0.1735 -0.817 -0.2798 0.6499 -0.3123 2.1932 3.1721 2.0584 1.48 3.6888 3.1526 -1.0652 -1.655 2.2477 0.3569 0.7945 -3.3426 -3.9881 -4.3348 -1.9175 -3.5985 -2.836 0.0901 -0.4794 -1.0307 -1.7431 -0.0115 1.6782 -1.6077 0.0088 -0.2112 0.3899 -0.4414 -0.4812 -1.2951 -0.6986 0.6675 0.5226 -0.6172 1.782 0.8432 -1.2981 -0.4964 1.9027 0.7636 -1.4117 -1.1919 0.5204 -0.9455 -1.4649 -0.0057 -1.3901 -2.3077 -1.3677 0.2522 1.6278 0.8938 1.9695 -1.6066 2.6926 1.8136 1.0193 0.3739 -2.0502 -1.6993 -1.2475 2.8842 0.9298 -2.4001 -0.8303 -0.9765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000083CD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.8339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17969521315366842595 11640471 11 17313385569895509084 116883 192 18124297557833393975 12202030 40 17845937436959911658 12363563 72 17903337535925082147 12500047 106 18265600010149488928 12553582 1 18116432742190702211 12714826 92 18339929310874020595 12788726 201 17895195532388922691 12841375 5 17181670991853999123 133893 2 17182775468611668777 13538477 17 18040704862142512384 14251764 30 17752787975834026531 14817 1 13526123742251884593 15163728 17 17390786666054213389 15342168 16 14563399266784338692 15669948 3 18186236212610335756 15852999 172 18198045993926387564 15906896 17 17894912884875519297 16752209 62 18261940878517818347 16945 1 18336532855295074657 17357779 13 17985810752225974439 1813 80 18048885379214781395 18186145 218 17915446216942472489 19868273 293 18187926127638332916 200 152 14691988233758231372 20600515 1 18267563789409481528 20645476 183 17822293435863290783 20645477 70 16916775267800600476 20693207 138 18060136548689481476 20871999 31 18335144210468221007 21421566 26 18264787595367911052 21452121 199 17758379061237700243 21731516 1 18046062924249783723 22907989 373 18410583889425443549 23184049 29 18118670243952263561 23366157 5 17034433770966052333 23526113 38 17702926115387052840 23557571 272 18339631360650812408 23559900 14 18342452605062091408 23598288 3 17749393624497962889 2748010 2 18127398158468299459 298252 57 17897151434652162849 458136 41 17761778369218879921 4921388 177 18411709759504625036 6049 1 18131351951153728768 7615 1 17240748602144242872 77492 1 17241037704682450688 81228 2 18339067302827495561 88987 49 18262223452916804480 90525 40 17968373425300537593 9709674 26 18131055061333729180 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 6.61 3.17 1.68 6.91 2.01 -0.27 1.43 2.56 -4.84 0.31 1.22 0.07 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 771.871 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 6 14 4 12 16 10 17 11 9 13 3 7 2 15 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.68 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 3 -0.81 31 0.4 32 0.15 33 0.15 40 0.15 41 0.15 5 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 6 11 12 13 16 17 18 rings 6 4 5 6 7 8 9 rings 19 2 2 0 0 0 0 0 1 1