3032857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 5 11 23 11 14 24 7 20 7 8 15 16 11 17 9 10 12 18 13 19 14 21 14 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 5 6 11 17 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 4.4099 1.4475 2.9974 -4.5569 2.9939 0.709 1.7706 -0.6941 -1.2312 -1.4359 2.1476 -2.5332 -2.7379 -3.2866 0.7531 0.9195 1.4018 -0.655 -1.0176 3.3419 -2.9491 -3.3195 1.7019 -4.7727 -1.05 1.6683 1.5532 0.312 -1.1948 -0.7099 -0.4631 -0.4377 0.8341 -1.4615 1.007 1.0865 -1.2091 0.0651 -1.7555 -0.1105 -0.8016 1.6369 -2.4568 -0.8939 2.0833 -2.0087 2.6143 1.2435 -1.0696 -1.0585 0.5925 -0.6904 0.3158 1.058 -0.0238 0.5918 0.7419 0.017 -0.0999 0.3097 -0.4153 -0.269 1.395 1.9545 -1.001 1.1931 -0.1043 1.2258 0.4298 -0.8659 -1.1097 -0.5119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E471900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18269852951438566998 11031198 65 16588023485238477650 12932764 1 17313092051751359675 13571099 22 18413390947027253152 14115302 16 17989486324897254495 14250199 8 18335709372388055716 14350558 41 17131839729087287494 14911166 2 18334018259264630046 14993402 34 18335141947120890446 15536298 74 18341611538205749048 15775835 57 17894632539100641239 16945 1 18340491049599081403 17834072 8 18410290277187372909 18186145 218 18260261958400598063 200 152 17418374675093055767 20279233 1 13686299050050754225 20645476 183 18334851710849135559 20645477 70 18202002139995691886 20653085 51 17968099754490341867 20671657 53 18059304167000316350 21119208 17 18411982442472440071 23402539 116 17774720844684260945 23402655 69 18335984190160091940 23557571 272 18198337562134590963 23559900 14 18131346436653006640 25 1 17531248327024413930 26918003 58 12319729259376152079 2748010 2 18190472734154960858 3060560 45 18411134706450051414 57812782 119 18060137630810015902 58051976 100 18413951685115209119 7364860 26 18202282541647036968 74978 22 18186809114156021290 81228 2 14691755145798701779 93112 12 18413109467703055102 9709674 26 18268992153618550078 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.46 7.84 1.64 1.02 1.34 0.25 -0.05 -1.34 -2.7 0.62 -0.1 0.32 0 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 551.298 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 6 23 14 24 22 13 5 15 8 4 19 3 17 25 20 12 9 2 11 7 16 18 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 0.04 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.08 18 0.15 19 0.15 2 -0.65 20 0.36 21 0.15 22 0.15 23 0.5 24 0.45 3 -0.57 4 -0.53 5 -0.68 6 0.14 7 0.33 8 -0.14 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 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 11 anion 6 8 9 10 12 13 14 rings 14 1 1 0 0 0 0 0 1 2