6902581 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 16 7 7 7 7 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 2 2 2 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 8 9 3 6 8 16 8 15 17 22 7 9 10 11 24 12 25 13 26 14 27 14 28 29 19 31 32 17 30 18 20 33 23 34 21 35 22 36 37 38 39 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 3 -1 2 16 17 30 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 35 36 37 38 39 -2.7243 -0.81 -0.1201 -3.0684 1.2882 -0.2055 1.2489 -2.1943 -1.0657 1.8746 2.0061 3.2576 3.389 4.0148 -4.4486 0.2541 1.0161 1.3866 -5.3688 2.1047 2.4151 1.9877 -6.2377 -0.8031 1.2982 1.5332 3.745 3.9788 5.0916 0.0128 -4.6247 -4.7375 1.1392 -5.3313 2.422 2.974 2.2042 -6.8835 -6.3219 -2.4714 -0.8086 0.2953 0.0944 2.5802 -2.0368 -2.226 -0.8329 -3.0223 -2.6335 -1.998 -2.8128 -2.1773 -2.5848 -0.3246 1.036 2.2816 3.0296 0.8096 4.1953 4.5543 3.7202 1.3326 -4.0393 -2.8141 -1.6791 -3.1296 -1.9992 -2.7241 0.7652 -0.6348 -1.1303 2.7393 1.2206 4.8226 5.4583 3.9553 2.1529 0.9582 0.3572 -0.2119 -0.5893 -0.3016 -1.0766 0.0742 0.0439 -0.1121 0.3915 -1.1343 1.1928 -1.1635 1.1636 -0.0145 -0.0963 0.4027 0.2041 1.2968 -0.4129 1.0538 -0.2532 -1.2738 0.4593 0.6484 -2.0385 2.1186 -2.0809 2.0581 -0.0372 1.4481 0.942 -0.7837 2.3117 -1.4187 1.8813 -0.4662 -2.3107 0.1652 1.4735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069533500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17330546554530061297 102385 1 18265897054452018275 1100329 8 18410012113757580499 11049842 53 17900552473325555284 12293681 160 18117023029916969558 12549972 3 17822591485540894739 12788726 201 17974856064480918858 12930653 34 17976261558358349567 13140716 1 18192703677560042360 133893 2 18048564261378666382 13540713 4 18115027536930388275 13590594 115 18123480384444888065 13899415 154 18265906769519777099 14020679 6 17894624885411034899 14022347 108 18265055721518466562 14466204 15 18048594816582917281 14849402 71 18410303493155722545 14955137 171 18267033764933625531 15081414 286 18341048514910751673 15210252 30 18336835173668879966 15230672 131 17975980079841780132 15475509 8 17842015298758759751 15664445 248 18269563749473215278 16988056 13 18265881472479396069 17980427 23 18199726159342245174 18785283 64 18335985341638484577 20600515 1 18268994193780769710 20642791 105 17466213142228601918 20642791 178 18116995692539450192 20642791 239 18044124356564234118 21033648 29 17415255266886155643 21285901 2 17700134292335519622 21304253 13 18340763719908523057 23366157 5 18115864264382073547 23558518 356 18265319798089108651 23559900 14 18342454854929063955 23728640 28 16607443412402211154 24771293 8 18200858596246802098 266924 87 17835795679398077935 283562 15 17832430791322290098 3298306 158 18124605438094967148 469060 322 17905617605107475904 5939293 188 18411131433568732170 6443956 14 18412543176307249592 7399639 24 17699552668339139574 81228 2 17980211785503615242 9841814 1 18188481394069283523 9981440 41 17979066416768067425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.25 8.52 6.56 1.15 16 6.57 -0.01 0.34 -0.06 -8.48 0 -0.91 0.23 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 17 19 13 15 9 3 10 7 5 16 8 2 20 6 14 11 12 18 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.38 16 0.3 17 0.4 18 -0.15 19 -0.29 2 -0.11 20 -0.15 21 -0.15 22 0.16 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.49 30 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.7 5 -0.62 6 0.07 7 0.03 8 0.64 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 3 2 4 8 cation 5 1 2 6 8 9 rings 6 5 17 18 20 21 22 rings 6 7 10 11 12 13 14 rings 23 0 0 0 1 1 0 0 1 1