10265873 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 35 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 13 7 15 10 14 16 29 30 6 9 10 7 12 8 11 13 14 17 18 13 15 19 20 16 21 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 30 3.7992 -0.8682 1.9302 -4.5887 -0.0776 -0.8795 -0.2396 1.1355 -0.4345 1.2968 1.5143 -2.3399 1.9406 0.8433 0.1233 -3.1551 -0.5657 -1.3146 1.9687 2.1674 -2.5553 -2.6707 1.1061 0.73 0.0363 -0.1029 -2.8566 -2.9526 -4.7971 -5.0889 0.2594 2.3697 -2.2975 -0.2938 -1.1892 -0.0675 1.1528 1.261 -2.6182 -1.0809 2.6917 -0.1669 0.1396 -3.2456 3.3096 -0.2241 -2.8695 -2.9232 2.9714 2.9806 -1.0513 0.6866 -4.1656 -3.4916 4.2443 3.5271 -1.0951 0.665 -1.1326 -0.3901 -0.3883 0.3155 -0.0697 -0.4405 0.2242 0.3478 0.2161 -0.0037 0.3707 0.0001 -0.014 0.6004 -0.1071 -0.1879 -0.1615 -0.702 1.4281 -0.2007 0.9419 -0.8412 1.2141 1.2071 0.3445 -1.2517 0.4022 -1.2133 -1.2968 -1.3102 0.0996 -1.3232 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009CA51100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.3799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.811 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337386170838859103 10693767 8 18130783443170463383 10967382 1 18410577301061479962 11680986 33 18052822739054363232 116883 192 17764582123758347917 12423570 1 17181104743038523601 12730499 353 18261951955776778919 13140716 1 18194689395670296560 14790565 3 18266485202799347088 14911166 2 18338523035744506492 16945 1 18338528507458923440 193761 8 17833554496579342112 20510252 161 18271247119482450920 20511035 2 17697878425408726908 20588541 1 18334861635958880702 20645477 70 18336534006989842871 21029758 11 18343023324068623280 21501502 16 18050009887541189770 221490 88 18192997251808116579 22289505 5 18263065640554032637 2334 1 17834684068683196864 23388829 49 18340208492322260424 23402539 116 18343013407073136878 23419403 2 16959793582569131418 23559900 14 18053683623033001140 238 59 17758068840287614543 25 1 18335134328112521623 257057 1 18050275969276191635 266924 87 18265894653453997708 2748010 2 17978521045931100256 3060560 45 18339353162665317127 350125 39 17760379077004361011 5255222 1 17115802565626632833 589210 1 17833833768179768680 81228 2 17688867541008593377 84936 182 18059009626728570665 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.5 4.74 3.77 0.72 3.11 0.2 -0.02 -0.37 -1.17 -1.26 0.04 0.15 0.01 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 682.804 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 0.08 11 0.14 12 0.14 13 0.11 14 0.28 15 0.28 16 0.27 2 -0.36 29 0.36 3 -0.36 30 0.36 4 -0.99 5 -0.14 6 -0.14 7 0.08 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 7 8 11 15 rings 5 3 5 9 10 14 rings 6 5 6 7 8 10 13 rings 16 0 0 0 0 0 0 0 1 1