16103465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 10 10 11 11 12 13 14 14 14 7 9 6 12 8 13 15 21 15 7 8 10 9 11 12 14 13 16 17 15 18 19 20 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 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 1.1803 2.0172 -1.3174 -4.5461 -4.3386 1.3208 2.1828 -0.0214 -0.3345 3.5325 -1.7422 3.5705 -2.3802 4.6639 -3.7874 -2.2401 4.4513 4.6389 4.6386 5.6219 -5.5058 -1.9303 2.0737 1.3091 -0.9499 1.3137 0.5378 -0.5242 0.2301 -1.1015 -0.0817 -1.2911 1.3039 -0.0606 -1.021 0.192 -2.2522 1.9309 -1.6615 -1.6616 -0.4906 -0.7466 0.0003 0.0001 0.0001 -0.0009 0 0 0 0.0001 0.0002 -0.0002 0.0004 -0.0002 0.0002 -0.0003 0.0002 0.0006 -0.0003 0.8876 -0.888 -0.0005 -0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5B82900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.7308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409164428609413669 10967382 1 18410575093590597636 11132069 177 18411693313921978296 11401426 45 18272645740657885802 11471102 20 18410853269911203220 12032990 46 18409171021204644091 13140716 1 18337949116444682714 13221675 6 18410572877060568198 13380535 76 18410576188491273235 13571099 22 18272375282593977760 13675066 3 18272367598454471194 13690532 89 18410855443291261962 13862211 1 18410568479109398882 13922767 16 18413668019826074312 14115302 16 17895205414997926702 14325111 11 18410856606884494784 14415576 193 18409732875957339820 14911166 2 18411144623734726974 15099037 51 18411421696227657798 15196674 1 18410856576825128389 15442244 35 18124034524749835402 15536298 74 18342175596218599584 15775835 57 18410858801850218420 16945 1 18411709772331595442 17802600 8 18410007728184287044 17804303 29 18409452483623461604 18175812 5 18187649136491317894 18186145 218 18114173155315809757 18522853 276 18342736304346844112 193761 8 17617941331724843910 200 152 18059852861566943977 20645477 70 18413390925816459902 21267235 1 18410864273744334319 21452121 103 18271795874474052568 21501502 16 18267300026924683502 221490 88 18264214775569359858 22854114 111 18335420179386580628 23402539 116 18273206482776551685 23402655 69 18343298146050997037 23463225 33 18408321069205490090 23558518 356 17683239532102611274 23559900 14 18272368703047140736 25 1 18408319982167405054 2748010 2 18194124250920099174 335352 9 18338798914099184286 4214541 1 18410856551514163085 474 4 17314516035611375332 4990 188 18131358496446524150 5104073 3 18410856581135771505 528886 8 18411414042268758754 53655031 270 18412545375208900064 53812653 166 18412259549688820440 69090 78 18343016717991917911 7364860 26 18269274573667472470 77779 3 18410013264423238989 8809292 202 18259990400355837058 9709674 26 18411706486581907023 9981440 41 17473817807170935896 9999458 23 18113620101373395854 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.5 8.15 1.94 0.62 3.23 0.19 0 0.16 0 -0.68 0 -0.06 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 656.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.14 10 -0.19 11 -0.16 12 -0.11 13 -0.05 14 0.18 15 0.81 16 0.15 17 0.15 2 -0.11 21 0.5 3 -0.11 4 -0.65 5 -0.57 6 0.07 7 0.08 8 0.07 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 3 4 5 15 anion 5 1 6 7 8 9 rings 5 2 6 7 10 12 rings 5 3 8 9 11 13 rings 15 0 0 0 0 0 0 0 1 1