3083577 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 32 7 7 6 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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 4 11 25 12 14 30 4 5 7 17 6 18 8 19 20 10 21 22 9 13 11 23 24 10 12 14 26 27 15 16 28 29 16 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 3 4 5 7 17 3 1 4 1 3 6 18 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 27 28 29 30 31 32 3.047 -2.76 1.1482 1.5845 1.8374 0.9207 -0.3571 3.3462 -1.0629 -0.5483 3.7042 -2.4353 -1.1053 -1.6222 -3.1977 -2.4993 1.4607 1.2382 1.6148 1.4601 1.113 1.3449 3.8201 3.7468 3.3009 3.458 4.7885 -0.6089 -1.6925 -3.696 -4.2748 -3.0574 0.7128 1.5777 -0.8671 0.5846 -1.2704 1.7603 -0.959 -1.086 0.225 1.5331 0.3334 0.255 -2.1387 2.3606 -0.9118 -2.1096 -1.5612 0.702 -2.3164 -0.6686 2.7121 1.8322 -1.3108 -1.8033 1.6708 1.0429 0.3951 -3.0895 3.4286 1.9275 -0.9012 -3.0417 -0.8896 0.3402 -0.4047 -0.846 0.9047 -0.0397 -0.2689 0.7879 -0.0262 0.0868 0.359 0.1293 -0.3345 0.317 0.0596 -0.1748 -1.1977 -1.8839 1.1482 1.7417 -0.5491 0.9681 1.7501 0.0604 -1.1291 1.1569 0.2134 -0.5106 0.4679 0.491 0.1811 -0.2328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F0D3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18195247719790945805 11132069 177 18411696556717141344 11578080 2 17751889584771409588 12202030 40 14563103463707044880 12251169 10 18263923237700201698 12382932 28 18341332184615763640 12553582 1 18196374942580078799 13140716 1 18196657521447183123 13172582 1 18265055734392052169 13221675 6 18339085985402664870 13380535 76 18268989778812397677 13538477 17 18335701633014984006 14144814 61 18410293609844721314 15076042 46 18339922614993476338 15375462 189 18261960763952966883 15375462 478 18410287038518566758 15442244 35 18336542699534268370 15669948 3 18413108385392298286 15775835 57 18335990783045732424 16752209 62 18412256229673955791 16945 1 18413113878581415357 17804303 29 18197778791738340210 1813 80 17025159523751768302 19868273 325 18340487862843915983 20510252 161 18202005404038747241 20525323 117 18342733005405694383 20559304 39 18408323319541675282 20871998 184 18201999936661488871 21249577 28 18408605898192975812 21267235 1 18408612478130755314 21501502 16 18408887342962536052 22445834 79 18187359879371672058 22802520 49 17773056166957903182 23184049 29 18268991058264284901 23236772 104 18260265256787756226 232386 152 18410576201607881198 2334 1 17691690403768429205 23388829 49 18336823199146870166 23402539 116 18272639169611319351 23419403 2 17762291024509003949 23463225 33 18335139769682981260 23552423 10 17974853070824922773 23557571 272 18131355228271823650 23559900 14 18201444632493471116 2748010 2 17907310844761776557 3312278 4 18262238948837041923 34934 24 18054223503661195821 427121 178 16195136022320229099 53812654 25 18341887536772220143 58807428 26 18050568439348036115 6992083 37 18187930504294507636 7097593 13 17972865974367959322 7364860 26 17767966793757519105 77492 1 18113058237946369574 90316 7 18116419372041808040 90525 40 18412265008334083119 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 319.31 5.35 2.42 0.83 2.41 0.27 -0.01 -0.74 0.6 -1.4 0.12 0.4 -0.05 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 715.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.9 10 -0.18 11 0.27 12 -0.15 13 -0.15 14 -0.3 15 -0.15 16 -0.15 2 0.03 25 0.36 28 0.15 29 0.15 3 0.14 30 0.27 31 0.15 32 0.15 4 0.27 6 0.18 7 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 2 9 10 12 14 rings 6 1 3 4 5 8 11 rings 6 3 4 6 7 9 10 rings 6 7 9 12 13 15 16 rings 16 2 0 2 0 0 0 0 1 1