91255 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 8 8 7 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 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 7 13 10 14 5 22 23 5 6 15 16 8 17 7 9 10 18 19 20 11 21 12 12 24 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 3 4 8 17 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 0.071 2.6593 -4.2885 -1.9799 -2.8856 -0.5605 0.3949 -2.7137 -0.2408 1.7015 1.0657 2.0369 0.7704 3.9694 -2.3846 -1.9962 -2.6693 -1.7219 -2.8508 -3.4401 -0.9893 -4.4403 -4.8888 1.3256 3.0299 1.6144 1.1137 0.0823 3.9836 4.404 4.6008 -1.6648 -0.8879 0.2384 0.2317 0.1108 0.6308 -0.3406 -1.2248 1.9797 0.046 2.3664 1.3995 -2.4768 -0.4084 0.9947 -0.6946 0.9228 -1.3014 -2.0742 -1.3261 2.7417 1.1518 0.2044 3.4206 1.7734 -2.9725 -1.9036 -3.2505 0.1846 0.1294 -1.2853 -0.2021 0.3884 0.085 -0.7486 0.4906 -0.4235 -0.1667 1.2143 -0.3896 0.1315 -0.0913 0.1693 -1.1421 0.6847 -1.4296 -1.3383 1.1955 1.6692 0.5359 2.0292 -0.5878 -0.3411 0.9081 -0.0614 0.3938 -0.6546 -2.0105 -1.4954 1.6055 -0.1648 0.8619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001647700000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.4214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18413107259947141289 11132069 177 18413102866322380018 11471102 22 18409737274082835881 12032990 46 18337110068982384050 12251169 10 18409730681471631715 12423570 1 10470286005958709349 124424 183 17967809444813428099 13172582 1 18341325669303336734 14251717 144 18341889701936786999 14617773 55 17556282201049702503 15309172 13 18343576343883245070 15490181 7 17690572204764718333 161256 15 17984711012817134510 16945 1 18343866601862172580 18175812 5 18186519942645142111 193761 8 17834949046790763420 20201158 50 18335139761304205747 20511035 2 18045792435524849583 20588541 1 18336829688858298127 20645477 70 18409444813096785639 20671657 1 18122066665525431628 20871998 184 18268699524991274668 20871998 22 18268436728315553470 21029758 27 18333450937414394092 21061003 4 18341892957063165080 21501502 16 18192992853270566351 2334 1 18123466347826535110 23463225 33 18408040719104120068 23526113 38 17829302732575819837 2748010 2 18266440062919406460 3250762 1 17549824382849639718 53812653 11 18343303686584948908 568465 68 18272656761359416515 81228 2 17757570559187367017 8809292 202 18040438797756301955 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.43 2.3 0.95 1.9 0.03 0.02 0.71 1.87 -0.87 -0.55 0.2 0.35 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.971 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 7 18 29 20 38 14 23 25 27 31 37 30 22 12 32 8 11 36 19 21 39 3 33 16 10 13 26 24 35 17 28 9 6 2 34 15 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.28 14 0.28 2 -0.36 21 0.15 22 0.36 23 0.36 24 0.15 25 0.15 3 -0.99 4 0.14 5 0.27 6 -0.14 7 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 6 7 9 10 11 12 rings 14 1 0 1 0 0 0 0 1 1