10248 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 11 11 12 12 12 13 13 13 14 14 14 15 15 10 12 8 13 9 14 5 6 7 11 16 17 9 18 8 19 10 10 15 20 21 22 23 24 25 26 27 28 29 30 31 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 31 2.6471 0.7487 1.8996 -1.3003 -2.7178 -0.3472 -0.9276 0.3981 0.9786 1.3512 -3.5514 3.6318 -0.2861 2.0869 -4.6115 -2.753 -3.1605 -0.6315 -1.7119 -3.2754 4.0875 3.2211 4.4152 -0.6999 -1.0595 0.1705 2.4171 1.161 2.8608 -5.1736 -4.9345 0.5532 2.5684 -2.0576 -0.3352 -0.6545 -1.3529 0.9808 1.2791 -1.0545 0.2615 -0.9831 0.2381 3.5477 -2.7198 -0.2713 -1.5107 0.1779 -2.3809 1.729 -1.866 -0.7305 0.2415 0.9998 3.6334 3.3681 4.5141 -2.0118 -3.211 -3.4814 -0.568 0.6137 -0.3857 -0.3025 0.1588 0.5519 0.8876 0.5106 0.2781 -0.0366 0.1957 -0.0779 -0.3238 0.5958 -0.2389 -1.0904 -0.7227 1.5738 1.4505 0.7221 0.3234 -0.8954 0.3726 1.6116 0.543 0.7717 -0.9936 -0.4771 -1.8571 -1.406 -0.9615 -1.6015 -0.1856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000028080000000F Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.6388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.381 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18338518641929600626 10906281 52 18262252091521513296 10967382 1 18337676420080327552 11471102 20 18336542823950793077 116883 192 18124312705813690757 12654215 9 18261105331037427293 12759256 9 18265910235463160377 13140716 1 18050576440787582595 14251717 144 18411980299373560031 14576447 43 18058155293382583735 14648413 74 17973165311997095969 14993402 34 18339367486444448460 15477762 27 18340766031112890919 15490181 7 17111864110818336064 161256 15 18269285568957589630 16945 1 18266757920146856387 193761 8 18048880684772887032 20201158 50 18334575771815815451 20606313 2 18408318912862986099 20645477 70 18265894838538524263 20711985 344 17902518090566512947 21029758 11 18410291453671334248 21501502 16 18194972833563183602 21524375 3 17398394612044812225 21639500 275 18193552492284152973 22289505 5 18262502737781876549 2334 1 18337400335356171235 23402539 116 18340757217502285398 23402655 69 18337659855330366549 23419403 2 17609171850141004908 23526113 38 18186800292583476019 23559900 14 17332558033871735676 25 1 18189053256211653901 2748010 2 18265621982843368602 3060560 45 18270679886681647087 3071541 158 18115306807865845349 3250762 1 17980758243082812904 4072396 5 18262498373683497626 7364860 26 18267303316869846561 81228 2 18117568326953242105 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.09 5.71 3.09 0.87 4.65 2.12 0.03 -2.22 0.72 -1.47 0.81 0.1 -0.26 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.224 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 15 18 17 7 4 14 3 8 5 10 6 12 16 13 11 9 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.08 11 -0.29 12 0.28 13 0.28 14 0.28 15 -0.3 18 0.15 19 0.15 2 -0.36 20 0.15 3 -0.36 30 0.15 31 0.15 4 -0.14 5 0.28 6 -0.15 7 -0.15 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 1