54680429 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 11 11 12 12 12 13 13 14 14 15 7 28 10 9 10 20 5 7 10 8 16 17 7 9 11 12 18 19 13 14 21 22 23 24 15 25 15 26 27 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 -0.3874 -1.7989 0.4146 -1.2027 -2.6587 1.1947 -0.2101 -3.4519 1.464 -0.9022 2.2808 -4.925 2.768 3.5859 3.8289 -3.07 -2.7958 -3.0623 -3.3612 0.6445 2.1298 -5.3582 -5.4823 -5.0654 2.9658 4.4127 4.8431 -1.3353 -2.363 2.2107 1.7207 -0.0934 -0.4112 -0.5783 -0.9973 -0.2639 0.793 1.3723 -1.4658 -0.5647 1.2673 -0.9952 0.3689 0.2523 -1.4199 -0.9523 0.7479 2.7072 -2.5384 0.127 -0.4626 -1.5861 2.3322 -1.6989 0.731 -2.5668 -0.2999 -0.3125 -0.0248 -0.3302 -0.5405 -0.056 -0.2363 0.7509 0.0586 -0.2271 -0.0105 0.5217 0.2399 0.1686 0.298 -1.3127 -0.945 1.511 1.1612 0.0561 -0.1064 -0.2079 1.4582 0.1537 0.3308 0.2073 0.4371 -0.3206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425B6D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.232 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 10219947 1 18411422830025060299 10967382 1 18411133675520093966 11132069 177 18272362096538165283 11471102 20 18410851083593430071 11471102 22 18335996319284756155 12032990 46 18409451349593930774 12236239 1 17775565373458356231 12251169 10 18343586269647533779 13140716 1 18050280663780896040 13221675 6 18411134757815065686 14144814 61 18411133615464391898 14252887 29 18342186556780168107 14325111 11 18338793416910563492 15196674 1 18410573950802424680 15219456 202 18337387150044066205 15309172 13 18342457045288486351 15775835 57 18130507517227402090 16945 1 18339069493081611196 17844478 74 18260266339098389573 193761 8 17835237844270008310 200 152 18130496488605974021 20261772 1 18343024436454479979 20510252 161 18272649013433879040 20645477 70 18340475673948685727 20871998 22 18269564857389719463 21267235 1 18410299082134437130 23184049 59 18341617039948124323 2334 1 18339074891781707700 23402539 116 18342444963365992063 23463225 33 18409448076876362972 25610 137 18335139799573899941 26918003 58 17967249814859203259 2748010 2 18267012869611418268 5104073 3 18267013973792430456 53655031 270 18341897393933037641 537710 114 18336835280826843204 69090 78 18272082829116843478 8809292 202 18114186375315285659 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 7.09 1.94 0.72 3.96 0.19 -0.03 -1.08 -1.66 -0.25 0.18 0.25 -0.03 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 623.618 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.53 10 0.62 11 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 20 0.37 21 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.55 4 -0.12 5 0.14 6 0.03 7 0.05 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 12 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 6 7 9 10 rings 6 6 9 11 13 14 15 rings 15 0 0 0 0 0 0 0 1 15