54684727 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 9 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 13 13 13 14 14 15 15 16 17 16 9 31 12 11 12 24 6 7 18 19 8 20 21 9 12 13 22 23 10 11 14 15 25 26 27 16 28 17 29 17 30 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 27 28 29 30 31 4.7409 -0.1752 -1.8205 0.3924 -2.5269 -3.4046 -1.1051 -4.8512 -0.0749 1.2919 1.4814 -0.8888 -5.7488 2.4176 2.7446 3.6822 3.8449 -2.9248 -2.5853 -3.0229 -3.3808 -5.2338 -4.8963 0.565 -5.4122 -6.7775 -5.754 2.3295 2.8804 4.8279 -1.1076 -1.5048 -2.2127 2.2798 1.8802 -0.3609 -0.3392 0.0126 -0.6906 -0.8466 -0.3723 1.0009 1.4818 -0.6373 -1.2074 1.5254 -0.6863 0.6773 0.3313 -1.3463 -1.0579 0.6471 0.0083 -1.6953 2.8698 -1.3458 -0.894 0.3653 -2.2781 2.591 1.0783 -2.4602 0.3088 -0.5699 -0.4098 -0.0032 -0.8442 0.4014 -0.5214 0.0525 -0.4136 -0.1158 0.0962 -0.3132 1.2786 -0.0497 0.3917 0.2434 0.4682 -1.598 -1.3191 1.1378 0.8796 -0.7005 -0.3837 0.1502 2.0421 1.0067 1.7181 -0.2178 0.5574 0.6958 -0.6686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03426C3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.0197 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 10967382 1 18340197596438545484 11132069 177 18201144533662910407 11796584 16 16588020234602291323 12032990 46 18408601444332988940 12236239 1 17703504489464943223 12251169 10 18272371996822800511 13140716 1 17979064213307757216 13760787 5 18411974801699104149 13862211 1 18411130338204508663 14115302 16 17313111885725722659 14252887 29 18412553102050556075 14790565 3 17326904370038657060 15196674 1 18411133615142956764 15885798 251 18260833717680200593 16945 1 18268133422458128500 17844478 74 18333444343980120877 200 152 18059558188409194085 20028762 73 18129379457612588479 20261772 1 18343582975381393423 20510252 161 18201431454959209776 20739085 24 18338249222926622293 21029758 27 18333452040725130204 21041028 32 18272652311742090785 21267235 1 18410859828954238934 21637258 2 16370713859656992531 22182313 1 18057324976760155679 23184049 59 18342459274481800183 2334 1 17402036194677312588 23402539 116 18412819197239931887 26918003 58 18040994059876538259 2748010 2 18268133289192907676 2871803 45 18187639189558024363 350125 39 18412265017188014960 465052 167 18334866042896305739 5104073 3 18339913806627515352 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 325.86 9.39 1.93 0.84 7.89 0.44 -0.08 -3 -3.59 -0.8 0.18 0.64 -0.06 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 692.443 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 8 7 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.19 10 0.03 11 0.12 12 0.62 14 -0.15 15 -0.15 16 0.19 17 -0.15 2 -0.53 24 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 4 -0.55 5 0.14 7 -0.12 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 6 10 11 14 15 16 17 rings 6 4 7 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 12