1380879 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 8 7 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 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 9 27 6 7 7 14 22 14 18 6 8 11 9 10 10 19 12 20 13 21 13 23 24 15 16 25 17 26 18 28 29 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 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 1.4548 0.3911 -1.5032 -2.318 2.6126 1.7275 -0.0983 2.0637 2.2734 0.687 4.0023 3.655 4.5208 -2.5763 -3.8651 -4.9381 -4.7027 -3.3862 2.7066 0.2635 4.6888 -1.786 4.0664 5.5951 -4.0471 -5.956 1.9991 -5.5239 -3.1488 -2.5834 -0.0436 1.3999 -0.8389 0.8905 -0.2079 1.2176 2.18 -1.4886 2.3524 0.6822 -1.6959 -0.6094 0.4943 1.019 0.1348 -1.2356 -1.6675 3.0572 3.3512 1.5259 2.3741 -2.7018 -0.7663 2.0891 0.5127 -3.3893 -1.9433 -2.7262 -0.0008 -0.0011 -0.0008 -0.0011 0.0002 -0.0004 -0.001 0.0001 -0.0003 -0.0005 0.0011 0.0007 0.0012 -0.0002 0.001 0.0016 0.0009 -0.0005 0.0007 -0.0001 0.0016 -0.0641 0.0009 0.0018 0.0019 0.0027 -0.0005 0.0014 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0015120F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340490083669601351 10967382 1 18338799021536676262 11471102 20 18410008849133691684 11806522 49 18409449185041254796 12107183 9 17765440846655798601 12553582 1 18338507560692450175 12596599 1 17916605200934735039 13167823 11 18413388756826053855 13862211 1 18409165477225103130 14178342 30 18123742063858971480 14251717 144 18410012156406137618 14252887 29 17775292638259908716 14790565 3 18049165759286490156 15196674 1 18410573993757255463 15352361 1 18410855438727308263 15442244 35 18340208488349208985 15536298 74 18341894116698904425 17834074 16 18409730672950210213 1813 80 17385445418706956317 18186145 218 17603859031593522633 19107657 46 18411136926683963943 19141452 34 18411139130577030757 200 152 18201718470596297041 20261772 1 17988920093536162894 20281475 54 18409733936809305285 20645477 70 18334292114879615297 21250096 35 18342737403526039001 21267235 1 18411709772083831526 21421861 104 17824821127043299794 21673915 165 18412262856534134802 221490 88 18263370342006848475 2255824 54 18264494051565220860 23402539 116 18187640284938169612 23559900 14 18411410739650320489 2871803 45 18334572421430062134 3004659 81 18187645778174954508 335352 9 18338798906031671005 33824 294 18410008866687938424 4214541 1 18410856534461141281 4921388 177 16226058833432083443 5104073 3 18411982468400565193 7364860 26 18341048618022011536 77779 3 18410294726768365773 8809292 202 18260552242244463323 9709674 26 18262803003040196155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 9.81 2.42 0.6 6.54 0.08 0 2.93 0.01 -1 0 -0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 775.357 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 14 2 10 4 11 8 6 3 12 5 13 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.15 29 0.15 3 -0.6 4 -0.62 6 0.31 7 0.41 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 3 donor 1 4 acceptor 3 2 3 7 cation 6 2 5 6 7 8 10 rings 6 4 14 15 16 17 18 rings 6 5 6 9 11 12 13 rings 18 0 0 0 0 0 0 0 1 9