38047 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 15 15 5 6 10 12 31 32 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 15 16 17 29 18 30 18 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 29 30 31 32 33 34 2.3168 1.2525 -1.4061 -1.2183 -2.0826 -2.0435 -3.5265 -3.4869 -4.2602 -0.2143 1.0304 -0.1356 2.2538 1.0739 1.1754 3.4803 2.2942 3.4968 -2.061 -1.5685 -1.502 -2.0209 -4.0521 -3.5428 -3.4978 -3.9847 -5.2648 -4.3817 0.161 4.4146 -2.1543 -1.0805 2.2997 4.4408 -1.4897 -3.4962 0.4462 -2.4074 0.8158 0.9279 0.3178 0.4326 0.8051 -0.2183 0.5796 -1.5672 -0.0873 1.9838 -2.271 0.5834 2.6723 1.9724 1.9062 0.3897 0.5806 2.0243 0.6653 -0.7781 -0.6573 0.8585 0.3695 1.8942 2.5741 0.0297 -2.0246 -3.4103 3.7587 2.5084 -0.0088 -0.0269 0.0164 -0.0082 1.2608 -1.2103 1.2357 -1.276 -0.0124 0.0053 0.0067 -0.0057 0.0005 0.0131 -0.0152 0.0018 0.0145 0.0089 1.3769 2.131 -2.0988 -1.2276 2.1321 1.2611 -1.3983 -2.1542 -0.0482 0.0354 0.0201 -0.0031 -0.0168 -0.0196 0.0204 0.01 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000949F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.2186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690280408982082479 10871710 139 16527807949275641140 10967382 1 18410855438938291844 10980938 120 18410012109040210616 11471102 20 18410572855596437212 11582403 64 16739401029637073229 11725454 13 16953059172833737861 12236239 1 17703789198219867397 12390115 104 17980499054618295264 12553582 1 17690849955962910067 12592029 89 18408600361985334867 12730499 353 18335139783069153541 13009979 54 17487339227105990083 13140716 1 18338513144614094026 13380535 76 18410288155252125066 13583140 156 16951387966319661553 14251717 144 18411696556616959933 14787075 74 17914903269257734699 14790565 3 18267041487522479828 15219456 202 18114464470548093477 15309172 13 18409452526367724505 16945 1 18410856521238284992 1813 80 17483125851251146750 18186145 218 18342742926722340260 18219364 16 18335703866229491137 19049666 15 17824539669468270045 19591789 44 18266182905683379218 204376 136 18337393849955839880 20510252 161 17765998676565013072 20645477 70 18335690590849199527 21041028 32 17834965169686574921 21499 59 18411416254150685269 21501502 16 18193836174731615868 21524375 3 18263077872061578978 21639500 275 18410846647076966045 22112679 90 17203320058066882481 2255824 54 18342178817254206646 22854114 111 18411700967537992277 2334 1 18122343742491976140 23558518 356 17829607619492899208 23598291 2 17917147174483809997 238 59 17902470923182798125 25 1 18410008844944284444 2748010 2 18337963410243543078 3060560 45 18411134732203452924 3091708 16 9188468590293224626 31174 14 18263095318413927251 33824 294 18408604751526281259 350125 39 18049449437084901784 4340502 62 18341063990579908563 458136 41 18337405888690823533 474 4 18413390942748415609 49207404 50 18188788243791757275 6333272 397 18411704317680957721 633830 44 18130240310259136701 7364860 26 18339643334871693478 77492 1 17631727175986046881 81228 2 17471566006860611400 8272917 22 18269560451259688781 84936 182 18202273697766660081 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 6.33 2.98 0.96 2.99 2.22 0 -3.43 0.02 -2.33 -0.04 1.02 -0.25 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 754.621 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.23 10 0.07 11 0.03 12 0.11 13 0.08 14 -0.15 15 0.71 16 -0.15 17 -0.15 18 -0.15 2 -0.57 29 0.15 3 -0.84 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 4 -0.9 5 0.37 6 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 1 10 11 12 13 15 rings 6 11 13 14 16 17 18 rings 6 3 5 6 7 8 9 rings 18 0 0 0 0 0 0 0 1 2