2206 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 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 5 6 4 8 7 9 10 11 7 15 16 17 18 19 20 21 12 22 13 23 14 24 14 25 26 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.7476 -0.4496 -1.3788 -2.6144 0.9505 -1.1459 -2.5643 -1.267 -3.842 1.8282 1.4658 3.2065 2.8442 3.7145 -3.3572 -0.236 -1.7694 -1.7408 -3.6932 -4.0945 -4.7033 1.4738 0.8226 3.8849 3.2402 4.7878 2.5568 0.1996 -0.8522 -0.2849 0.0131 1.4035 1.0522 -1.9401 -1.11 1.0486 -1.2075 0.8655 -1.3906 -0.354 1.7548 -2.1966 -1.6711 -2.8444 -1.8535 -1.6335 -0.4944 2.0021 -2.0261 1.6701 -2.337 -0.4964 0.0106 -0.1502 -0.0876 0.2095 -0.0389 -0.0022 0.2622 -1.0536 0.3826 -0.3757 0.409 -0.266 0.5189 0.1814 0.4499 -1.308 -1.9901 -0.6571 1.1723 -0.5449 0.6628 -0.754 0.7189 -0.5343 0.8753 0.2676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000089E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18337673147515720944 11132069 177 18201431510656328986 12032990 46 18409455803496232675 12251169 10 18272368702313813658 12932764 1 17989197162145127970 13221675 6 18410576193028612750 13380535 76 17979632334575856541 13581323 91 18272650151452272190 14144814 61 18410855430321905666 14325111 11 18409168788022181704 14993402 34 18271523195447640191 15076042 46 18268710519579940665 15309172 13 18201444649019446091 15375462 189 18338519758610730011 15375462 478 18407759235426698727 15442244 35 18120089473225193658 15490181 8 17621315741236925853 15669948 3 18272085036951391494 15775835 57 18413395336573520080 16945 1 18341604906696986300 19422 9 18335708221326153970 200 152 18336816555064688863 20510252 161 18131636646981553609 20559304 39 18408887339131727464 20871998 184 18272088266819441631 21267235 1 18409177618380237122 21501502 16 18335987458793721408 22445834 79 18335699412453861346 23402539 116 18202273710988489823 23419403 2 15259955375149121071 23463225 33 18409451379510943863 23559900 14 18267858390116841802 25610 137 18261679258700319400 2748010 2 17908986500234717326 3312278 4 18334014982114678649 465052 167 18267315416278509683 5104073 3 18409448059780923256 53812654 25 18342736359838326119 57096353 35 18334862765772501014 7364860 26 18341896342051386180 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.28 6.01 2.01 0.75 0.73 0.46 -0.07 -1.24 0.77 -0.53 -0.16 -0.04 -0.21 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.654 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 2 -0.16 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.49 4 -0.04 5 0.12 6 0.62 7 -0.14 8 0.37 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 5 2 3 4 6 7 rings 6 5 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 1