3100 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 38 39 40 8 7 6 6 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 3 6 7 12 13 4 5 20 8 10 9 11 7 21 22 23 24 14 25 15 26 16 27 17 28 29 30 31 32 33 34 18 35 19 36 18 37 19 38 39 40 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 31 32 33 34 35 36 37 38 39 40 1.1059 3.9166 -0.1675 -0.7987 -1.0612 1.9875 3.3251 -1.6592 -2.0113 -0.4999 -0.9042 4.0963 5.1945 -2.2403 -2.8336 -1.081 -1.7266 -1.9512 -2.6913 0.0189 1.6469 2.0813 3.1581 3.9941 -1.8876 -2.1286 0.1466 -0.1663 3.145 4.6188 4.6843 5.612 5.9323 5.0582 -2.9171 -3.5839 -0.8621 -1.6176 -2.4049 -3.3318 -0.1835 -0.6273 -0.0764 1.2595 -1.2529 0.8427 0.6689 1.8446 -1.6643 1.8642 -1.8847 -0.7539 -0.7967 3.0751 -2.7463 3.0948 -2.9666 3.7001 -3.3973 -0.1197 1.8477 0.835 0.7173 1.495 1.3713 -1.1692 1.4017 -1.5596 -0.9029 0.1055 -1.6502 -1.79 -0.0449 -0.7282 3.547 -3.0824 3.5781 -3.4723 4.6575 -4.2395 -0.0781 -0.0129 0.5436 0.2106 0.2017 0.3586 -0.3428 1.1223 1.1181 -0.9973 -1.0181 1.433 -0.7036 0.816 0.8037 -1.3036 -1.3326 -0.397 -0.4216 1.6272 0.0995 1.4502 -1.4263 -0.0699 2.0724 2.0773 -1.7375 -1.7453 1.953 1.8689 1.666 -0.5044 -0.4002 -1.7887 1.5222 1.5133 -2.2514 -2.2875 -0.6363 -0.6666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C1C00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.7654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 18193561287902434474 11357001 24 18409167709790289834 11578080 2 17701806907356080817 121448 382 18054200186315862061 12553582 1 18123472941023821166 12643181 29 17981333288414330998 12714826 92 18343868827177555786 12788726 201 18335130990596216626 13004483 165 18339636870798258987 13134695 92 17838327837554355951 13681431 1 17759232294876964857 13931106 250 18200292390935270334 14178342 30 18264470846537123674 15042514 8 18410582790261909995 15842332 3 17822005373034638802 17539 30 18411128156281436037 1813 80 18122628515761223846 21202864 24 18340221695162673881 21339142 126 18413392059318671098 21524375 3 18119526535671539953 21731228 192 18049442547825613704 22112679 90 18121246391011437821 2255824 54 17186438491114015439 22907989 373 18409449197947392892 23419403 2 17629457951442731913 23557571 272 18194098919451082944 23598288 3 18116455737118069844 3027735 51 18129931295878505375 3091708 16 9131314888995986121 3729539 64 17115814128180403782 6992083 37 18056779829863310051 7097593 13 17692819602358484747 7164475 11 18337110163555943916 7364860 26 17259060126295992177 7615 1 17749381560578328424 81228 2 18336253639154657329 90316 7 18341617078428932307 9862522 239 18265332802695303280 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 6.51 4.92 1.3 12.68 1.67 -0.01 -3.73 0.51 -6.86 -1.06 -0.17 -0.08 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 795.998 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 13 14 12 2 10 8 9 4 5 11 1 15 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.56 10 -0.15 11 -0.15 12 0.27 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 25 0.15 26 0.15 27 0.15 28 0.15 3 0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 5 -0.14 6 0.28 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 cation 6 4 8 10 14 16 18 rings 6 5 9 11 15 17 19 rings 19 0 0 0 0 0 0 0 1 1