1039107 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 14 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 35 35 36 36 37 38 38 38 15 28 38 34 63 34 6 9 15 12 8 14 20 13 10 11 39 12 40 41 13 14 16 18 42 17 21 22 19 43 44 24 25 23 45 46 29 30 26 47 27 48 34 49 50 31 51 32 52 28 53 28 54 35 55 36 56 33 57 33 58 59 37 60 37 61 62 64 65 66 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 9 5 11 10 39 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 1.5589 -7.068 -0.0627 1.6661 -0.245 -1.5473 3.4599 2.543 0.327 -0.8816 1.3972 -1.9217 1.2915 2.7541 0.4039 -3.2739 -0.4025 0.1705 0.4146 4.7956 -3.6155 -4.2073 -0.307 -0.6241 -0.1266 -4.8905 -5.4825 -5.824 5.6558 5.2846 -1.7158 -1.2182 -2.0128 0.5453 7.0047 6.6337 7.4935 -7.973 0.7686 -1.1828 -0.7423 3.2122 -1.3077 -0.6987 0.7107 1.351 -2.9174 -3.9645 -1.2166 -0.584 -0.4056 0.4818 -5.1514 -6.158 5.3196 4.6426 -2.3354 -1.4505 -2.864 7.6748 7.015 8.5439 0.5017 -7.6122 -8.1996 -8.9128 -2.4287 2.4169 -7.9653 -7.0752 -1.0037 -0.843 1.5119 1.6849 0.1988 1.1036 0.7875 0.3331 1.2672 0.9634 -2.2155 0.8806 -3.306 1.3619 -4.585 1.8519 2.1409 0.1365 -5.7327 2.5084 0.3076 2.6572 0.6529 1.9131 1.6237 2.42 2.6005 0.3999 1.5464 -6.9722 1.9637 2.7599 2.5318 1.6033 -0.0805 1.1246 2.1251 0.6955 -3.4915 -2.9698 -4.9133 -4.3783 2.7465 -0.8468 -5.9919 -5.4222 3.3408 -0.5938 3.6391 0.0227 1.1837 2.6108 3.4924 -0.4216 1.6174 1.7862 3.2022 2.7964 -8.765 1.4297 0.6691 2.1588 1.3857 0.2576 -1.2592 -0.0825 1.161 0.7863 0.2241 -0.743 1.771 1.9656 0.8859 1.1899 -0.3969 1.2166 1.0142 0.9448 0.3528 -1.284 0.2481 0.1238 1.4355 0.2232 -0.456 -1.2839 -2.1477 1.2046 -0.0078 0.4831 1.1981 -1.0525 -2.1471 -3.0111 -3.0108 -0.5638 1.0962 -1.1545 -0.0801 -0.4873 2.7354 3.0189 1.6076 2.1597 0.9417 -0.6474 1.2537 -0.288 2.0048 -0.1709 0.0966 -1.4696 -0.6192 -2.1595 1.5898 -0.5762 2.132 -1.9087 -2.1457 -3.6824 -3.6816 1.9323 -2.0703 -0.1596 -1.3248 -1.5068 0.0376 -0.5712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000FDB0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.1464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18195514901570657549 10165383 225 18334856125542909169 11115154 58 17039507462651014539 11331351 85 17544196433720018710 11488393 25 17972867073383409322 11607047 141 17907030474272838401 11763715 3 17039249068743071662 12422481 6 17313105233006465264 13757389 114 18191318280129605340 14840074 17 17313386768107469364 15276724 80 16950560034729026628 15297060 5 18341899627769699937 15324884 4 17462320991699854691 15420108 30 18335977644688254139 15439362 3 18265901250766117185 18365409 1 18194683898450215935 19319366 153 18201430333734978811 21365058 27 18410575101985464157 25019877 29 18335428988533284159 255183 313 18187359982451159844 4017518 198 18410304614099891494 4046055 25 17328299655116325078 44280117 145 17906178705175431332 469060 322 7925645431160413204 504843 32 18262242238882490931 5080951 261 17973138889743536256 5171179 24 17757835520421123541 59755656 520 18341607148818062572 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.62 14.7 8.49 2.21 6.19 34.04 1.4 -24.23 -1.99 1.47 2.95 -0.69 -1.15 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1615.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 3 17 19 22 12 4 21 20 24 18 15 14 11 23 10 8 16 6 9 25 13 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 0.06 11 -0.18 12 0.3 13 0.23 14 -0.3 15 0.57 16 0.09 17 0.06 18 0.05 2 -0.36 20 -0.02 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.66 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.57 42 0.15 47 0.15 48 0.15 5 -0.3 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 63 0.5 7 0.59 8 -0.71 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 3 4 34 anion 5 5 6 9 10 12 rings 5 7 8 11 13 14 rings 6 16 21 22 26 27 28 rings 6 18 24 25 31 32 33 rings 6 20 29 30 35 36 37 rings 38 1 1 0 0 0 0 0 1 1