67848334 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 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 4 12 6 5 6 7 8 17 18 9 10 19 11 20 12 13 11 21 22 14 15 23 16 24 16 25 26 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 4 1 5 6 7 3 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 0.6194 -2.078 0.2788 1.2531 1.7983 0.102 2.2645 3.2921 -1.2682 3.5811 4.1023 -2.3121 -1.4916 -3.5796 -2.7591 -3.803 1.5417 1.3438 1.9251 3.7165 4.2904 5.1766 -0.7143 -4.404 -2.9354 -4.7902 0.239 -2.5595 -1.348 -0.0242 1.3052 -0.5254 -1.1393 1.4571 -0.0104 -0.9141 0.4186 -0.8562 1.3609 -0.3308 1.8864 1.0406 1.4008 2.1667 -2.1586 2.4452 -1.732 0.5551 2.044 -0.9763 2.9531 1.4497 -1.9015 -0.2384 1.475 -0.2452 0.3319 0.5794 -0.3069 0.2255 0.2996 -0.189 -0.0196 -0.0749 0.4226 -0.3263 0.1711 -0.2034 1.3955 -0.1728 -0.4782 0.3761 -0.2522 -0.0767 0.7447 -0.6186 0.2743 -0.3974 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040B488E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.3655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341610447104954704 10646746 165 18410855447538925372 11132069 177 18335976541008155296 11370993 70 18342734096333058734 12173636 292 18340200796157649669 12491281 212 18410302388768424024 12500047 106 18410851057839496071 13581323 91 18408328795561537791 14115302 16 18115028618850073271 14289901 80 18339360880763622434 15219456 202 18343585157045217304 15309172 13 16008751303219560187 15375462 6 18199186368105087188 15442244 35 18196091036862225570 15536298 74 18413387618591155112 15775835 57 18261395490448540441 16945 1 18342469096824021258 17492 89 18410575123619465330 18186145 218 18261393312878808060 200 152 17632576050085514168 20510252 161 18272935986337818305 20645477 56 18410577284008354193 20645477 70 18130509639252918374 20871999 31 18272075137637232903 21267235 1 18412272730616618415 21501502 16 18409167744635116672 22344851 262 17894352176573136181 23402539 116 18272925016927917341 23402655 69 18341612590288380092 23419403 2 16388130381533610351 23557571 272 18200886191638635823 23559900 14 18272368638464486026 2748010 2 17548402057411788961 296302 2 18201721760193138108 3286 77 18408878543101911438 4028521 119 18334006173353318301 4047638 21 18341618074808428393 474 4 17895479231995343964 5104073 3 18412544305719911130 57812782 119 18272369780413973376 69090 78 18412824672901033143 7364860 26 18194117413116269539 93112 12 18413671305291328926 9709674 26 18272375264876675478 9981440 41 17613437062120239632 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.14 6.89 2.02 1.03 1.58 0.46 0.29 -1.22 0.31 -1.05 -0.16 0.16 0.09 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 685.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 3 6 15 2 9 5 17 14 16 4 10 11 18 7 12 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.29 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.49 5 0.14 6 0.42 7 -0.29 8 -0.29 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 4 5 7 8 10 11 rings 6 9 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 1