9800708 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 28 28 28 21 4 12 5 6 14 18 7 10 29 9 11 30 8 12 31 9 13 32 33 34 11 35 36 37 38 15 16 17 39 40 41 18 42 19 43 20 44 22 21 45 21 46 23 24 25 47 26 48 27 49 27 50 28 51 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 5 3 7 10 29 1 1 6 3 11 9 30 2 1 7 5 12 8 31 2 1 8 7 13 9 32 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 0.1868 -0.2721 -2.9356 1.0843 -2.5643 -4.0953 -1.8519 -2.7175 -3.5325 -3.914 -4.9242 -0.4079 -1.9831 -3.235 0.7933 -1.7742 -1.5239 1.7004 -1.1026 -0.8522 -0.6415 3.1361 3.7547 3.9045 5.1468 5.2967 5.9179 7.4063 -1.9043 -4.6726 -1.7462 -3.4957 -4.3539 -2.9143 -3.9147 -4.1772 -5.6825 -5.4457 -2.344 -3.5044 -4.0493 0.9842 -2.127 -1.6487 -0.9451 -0.4944 3.1811 3.4492 5.6194 5.8867 7.7888 7.7421 7.8517 5.6671 -1.1142 -2.3826 -1.1521 -2.0948 -1.5042 -0.7078 0.4253 -0.0797 -2.0471 -1.6333 -0.795 1.7488 -3.7926 -0.6153 2.5717 2.1317 -0.8508 3.7844 3.3444 4.1707 -0.7943 0.069 -1.6042 0.1229 -1.5505 -0.6869 -0.6307 -2.8602 -1.7809 -0.4457 0.6545 0.6189 -0.1054 -1.3551 -3.0386 -2.4179 -0.7076 -4.4015 -3.9496 -4.1826 -0.3586 2.2811 1.5122 4.418 3.6308 0.7196 -2.2931 0.8024 -2.1866 0.1248 -0.3803 -1.5984 -0.4167 -0.9138 -0.5473 -1.2138 0.8497 -0.7692 0.8992 0.2524 -0.9676 1.583 0.5115 0.3869 0.0836 -0.7804 0.9804 1.1877 -1.1747 -0.0672 1.033 -1.3295 -0.2256 0.0028 0.9048 -0.8314 0.973 -0.7633 0.139 0.2135 1.2761 -1.6588 1.9641 0.9979 -1.1721 -1.8718 2.4314 1.9705 0.4041 0.7749 -0.5914 -1.8308 -0.1613 2.0122 2.1735 -2.0551 1.9022 -2.3151 1.5601 -1.5388 1.6773 -1.4179 -0.48 1.2255 -0.0412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00958C0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17975414617062484489 100830 39 18338231550048328680 10165383 225 16972840241573942749 10369192 42 16845296077325020300 10670039 82 18338250310434186964 10937287 8 17400074180386330108 1100329 8 18336836316658188697 11045515 52 18335416911095920485 11059845 2 17469574349928757512 11101153 10 18335991969174494852 11477941 20 18412821409243321220 11488393 25 17471016242747491747 11595378 159 18262506023284301314 12107183 9 17396409521706484010 12166972 35 17240768436076479694 12293681 160 18043511860174131629 12403259 226 18272645758148939752 12788726 201 18188480285793784275 13257819 101 14260528846628678179 133893 2 17903926904770298345 13540713 4 17608645348108531283 13540713 5 17696764620805620651 13583140 156 18130781210414930334 138480 1 15311814459047962676 14142880 1 18270973328186083857 14508225 48 18411409644391228165 14713325 29 18269276764147720528 14910302 57 17987255355923102822 14955137 171 18265066889124221083 15419008 47 18273210907410843432 15439362 3 17832419070920664865 15463212 79 17973726878638751704 15849732 13 18272376378375491739 15876981 60 18259992565546771484 15961568 22 18337668745902931432 16087824 20 18265333916316484461 17349148 13 17458069270065962830 17844677 252 18412269415846143950 17980427 23 17632024156148137011 1813 80 18199767975655301511 18927931 339 18410298012181483686 20101258 96 18411142441295514584 20600515 1 18199767949911695959 20771845 38 16751858749688115048 21033648 29 17702930466932813426 21033650 10 18045809818249513958 21304253 13 18411987975150089761 21304303 172 18343869909868088609 21304303 282 17686303539938103637 2132832 1 18040442113645349052 21344244 246 17835786874593061367 21641784 216 18337973246019773436 21796203 349 17902549134537628363 21927370 108 18336563671759166595 22956985 138 17395865717936682514 23402539 116 18410571803561818063 23557571 272 18411984632905696110 23559900 14 18341040891549887042 23845131 108 17546459877633435081 25019877 29 17346328059798658671 283562 15 18335419024061847675 3418910 222 18263094344179667788 469060 322 18336845120607267169 497634 4 17703799102224379570 508706 21 18268985380988056248 550186 7 18199474277248841126 6700243 42 17913805827793731292 7399639 24 18201708588166848842 81228 2 18265914479286442195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.27 11.71 5.55 1.29 23.06 9.73 0.05 -10.31 0.83 -5.21 -0.88 -0.52 0.03 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 6 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 12 -0.04 13 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 -0.02 20 -0.15 21 0.18 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.81 4 -0.41 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 0.27 7 0.18 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 4 acceptor 5 2 4 12 15 18 rings 6 13 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings 8 3 5 6 7 8 9 10 11 rings 28 4 4 0 0 0 0 0 1 1