37839 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 14 17 4 5 6 12 6 11 14 7 8 18 19 20 10 13 21 9 22 23 10 15 16 24 25 13 17 26 27 28 29 30 31 32 33 34 35 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 6 12 1 1 4 3 6 11 14 1 1 5 3 8 7 18 2 1 7 5 10 13 21 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 2.3879 3.7884 0.317 1.5784 -0.9895 1.4084 -0.95 -2.0469 -2.995 -2.0071 1.5007 0.1823 0.3684 2.5285 -3.768 -3.9939 2.6904 -1.3585 1.2301 2.018 -1.2791 -2.5731 -1.5874 -1.5372 -2.4955 1.0954 -0.036 -0.6101 0.3603 3.3709 -3.0919 -4.3938 -4.4195 -4.6275 -3.4986 -4.6505 2.5429 0.8842 -1.3144 1.2425 0.476 0.5304 1.1492 -1.0216 0.963 -0.2339 -1.4066 -0.9842 2.6378 -1.6792 1.0539 -0.1876 -0.3029 -1.8066 0.8082 0.5358 2.0186 -1.4115 1.8743 1.1543 -1.5349 -2.3556 3.2332 2.6284 3.1896 -2.7659 1.6362 -0.1409 -1.0789 0.6921 -1.1933 -0.3439 0.5745 -2.8996 -1.8935 -0.2433 0.5849 0.2848 0.8043 1.6207 0.7198 -0.2278 -0.3656 -0.3325 0.2232 0.033 0.4149 -0.6895 -1.686 0.8005 -0.0481 1.8016 2.4984 1.8422 1.6932 0.0778 -1.2054 -1.3172 -0.0823 0.1541 -1.0396 0.5508 0.3701 -0.2794 -2.547 -1.8061 -1.7292 0.7184 1.7757 0.8033 -0.0688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000093CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.4276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.416 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18268144249796440099 104564 63 18124595271443095017 11031198 65 18261681475088001955 11206711 2 18192711150649870654 11471102 20 18410852175069037163 12423570 1 15881789244067203872 12491281 212 13479138960465419413 12654215 9 18261938687831367821 13134695 92 18268692966243780910 13299463 15 18410016562879189449 13571099 22 18341883113367095527 14115302 16 18408889533374862094 14181834 199 18333455322591639326 14617773 55 17987815011414743488 15775835 57 18340773735888327727 16945 1 18339918337538346089 18186145 218 17603865581297310219 22112679 90 17987816093635712704 22802520 49 18336270136213465083 232386 152 18059857220937702438 2334 1 18410851028022852785 23402539 116 18200305516212960462 23419403 2 17543014154140939512 23493267 7 17168422675771637225 23559900 14 18197228143098976988 25 1 18262804089239439585 2748010 2 17617377724272278417 296302 2 14979949281021371115 3060560 45 18201140135985853231 549884 4 18340767138876505285 5845 1 8031321731246418856 63268167 104 18412263960556949547 7364860 26 18129934697592252192 74978 22 18201435947626551555 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 5.72 2.09 1.29 2.79 0.39 0.3 -1.62 1.63 -1.16 -0.09 0.11 0.28 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 729.617 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 11 -0.03 12 0.09 13 -0.29 14 0.51 17 0.5 19 0.1 2 -0.57 20 0.1 29 0.15 3 -0.19 30 0.06 37 0.06 4 0.04 5 0.09 6 -0.2 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 9 15 16 hydrophobe 5 5 7 8 9 10 rings 7 3 4 5 6 7 11 13 rings 17 4 4 0 0 0 0 0 1 1