44256490 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 44 2 45 2 46 2 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 7.8121 -1.1393 -2.3896 0.1684 -3.6628 1.4192 -4.9125 2.6904 -6.1839 3.9747 -7.4342 5.2432 -8.7339 6.4965 -9.9777 7.7617 -1.1674 -1.1494 -2.4126 -2.3449 0.2033 0.1717 -3.7188 -3.6245 1.4515 1.3715 -4.8465 -4.9623 2.7404 2.636 -6.2438 -6.1441 3.9185 4.0366 -7.4766 -7.3583 5.2102 5.2839 -8.8252 -8.6912 6.5295 6.482 -9.9386 -10.0743 -10.8742 9.693 0.5594 -1.4465 0.5303 -0.3517 -0.2653 0.4885 0.6119 -0.3938 -0.2414 0.4435 0.5817 -0.4386 -0.2723 0.3474 0.6009 -0.5278 -0.226 1.2287 1.1386 -0.9272 -1.0732 -0.8431 -0.9914 1.1974 1.0787 1.3081 1.2147 -1.1166 -0.9686 -0.8352 -0.9536 1.1819 0.9996 1.1888 1.2817 -0.9834 -1.1929 -0.9415 -0.9124 1.0904 0.9026 1.2684 1.204 -1.2582 -1.0716 0.0854 0.0291 -0.1936 -0.0547 0.1959 0.2234 0.2448 0.0997 0.1433 0.0888 0.1257 -0.0684 -0.0103 -0.0454 -0.0532 -0.23 -0.1163 -0.2333 -0.1162 1.0414 -0.7172 1.1565 -0.6013 1.1767 -0.5778 0.9345 -0.8241 0.9896 -0.7715 -0.7335 1.0216 1.0468 -0.7073 0.7401 -1.0128 -0.9224 0.8322 0.9059 -0.8386 -0.9218 0.8369 0.5711 -1.1747 0.7519 -1.0308 -1.0476 0.7116 -0.3675 -0.1938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A34CEA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.651 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 18413675725593418217 11638347 137 13686304561005608828 14123256 10 18409448085608572925 14202775 3 18342181072629898423 14251764 18 17846783987888325346 14251764 46 18410856563934756870 14428016 248 12468641603825856583 155225 1 7853563614351084798 18006028 8 17704071793681986776 20621476 8 17821726130739210855 21095086 128 18413106165379496295 21150785 3 18334575741529342353 21315763 28 18413671309439051465 22224240 67 12607403291092017860 232437 2 18343864425015535735 23521765 1 18342176669918095657 23581129 1 18409448089539608289 246663 6 17489590069552904841 28498 318 18408885122685918734 33684 2 18410573985156725899 4325135 7 18408040710735595367 5283156 175 18342740706619510212 59682541 35 11455885871565875407 67123 10 18410856572524691461 8209 1 18410575088958052705 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 2012.01.18 613.297 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 35 27 2 12 23 8 36 38 13 3 4 10 17 43 28 6 39 44 32 20 24 11 21 31 25 29 41 33 14 5 26 16 19 30 34 42 22 37 18 9 15 40 7 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 3 1 1