13849 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 47 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 1 1 2 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 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8.8677 7.812 -1.1394 -2.3896 0.1684 -3.6629 1.4192 -4.9126 2.6905 -6.1839 3.9748 -7.4342 5.2433 -8.734 6.4967 -9.9777 7.7617 -1.1675 -1.1495 -2.4127 -2.3448 0.1717 0.2034 -3.7189 -3.6245 1.4515 1.3714 -4.9625 -4.8465 2.6361 2.7406 -6.2437 -6.1441 3.9185 4.0366 -7.4768 -7.3582 5.2103 5.2839 -8.8255 -8.691 6.4822 6.5297 -9.9384 -10.0745 -10.8743 9.6929 0.5591 -1.4466 0.5302 -0.3518 -0.2654 0.4882 0.612 -0.394 -0.2412 0.4434 0.5819 -0.4386 -0.2721 0.3476 0.601 -0.5277 -0.2261 1.2285 1.1387 -0.9274 -1.0734 -0.9913 -0.8432 1.1972 1.0785 1.3082 1.2148 -0.9688 -1.1167 -0.9533 -0.835 1.1818 0.9995 1.1889 1.282 -0.9832 -1.1931 -0.9413 -0.9122 1.0908 0.9026 1.2042 1.2684 -1.2583 -1.0713 0.0854 0.0287 -0.1947 -0.0549 0.1962 0.2237 0.245 0.0999 0.1435 0.0889 0.1258 -0.0683 -0.0102 -0.0453 -0.053 -0.2305 -0.116 -0.2338 -0.1161 1.0418 -0.7168 1.1567 -0.6011 -0.5777 1.1768 0.9348 -0.8237 0.9899 -0.7712 1.0216 -0.7335 -0.7071 1.0469 0.7403 -1.0127 -0.9223 0.8323 0.9061 -0.8383 -0.9217 0.8371 0.5705 -1.1753 -1.0304 0.7523 -1.0479 0.7113 -0.3684 -0.1956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000361900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.6517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18341618131555490281 11638347 137 13542470847917039092 14123256 10 18410012135084165031 14202775 3 18342744022583313303 14251764 18 17917997156953877842 14251764 46 18410856563934763374 14428016 248 12540699197863778031 155225 1 11602542026550099998 18006028 8 17704071793676712024 20621476 8 17821726130765597599 21095086 128 18413106165379496295 21150785 3 18410573985156738897 21315763 28 18341895190383128433 22224240 67 12679460885119389796 232437 2 18343864425004986231 23521765 1 18342176669907546153 23581129 1 18409448089539588801 246663 6 17561366188614115625 28498 318 18408885122691186990 33684 2 18410573985156725899 4325135 7 18408885135718494335 5283156 175 18342740706619510212 59682541 35 11455885875871392207 67123 10 18410856572524691461 8209 1 18410575088958059209 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 35.14 0.89 0.63 11.66 0.09 0 3.85 -4.16 -0.63 -0.01 0.12 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 613.302 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 28 8 2 4 23 6 21 24 30 19 11 29 3 17 5 7 9 13 20 15 31 26 10 25 18 27 12 22 16 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 15 0.06 17 0.66 2 -0.57 47 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion 17 0 0 0 0 0 0 0 1 1