4911 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 16 8 8 8 8 7 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 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 2 3 6 11 19 38 19 7 8 9 20 21 10 22 23 12 24 25 13 26 27 14 15 28 29 30 31 32 33 16 34 17 35 18 36 18 37 19 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 1.1748 1.4633 1.2883 -5.0133 -5.0391 2.1036 1.8466 2.359 3.1099 3.631 -0.4846 4.244 3.9037 -1.0308 -1.199 -2.3379 -2.506 -3.0755 -4.4382 1.5397 1.0334 2.4275 1.5107 2.8849 3.4451 3.5621 4.487 4.5563 3.9516 5.1162 4.0255 3.083 4.8222 -0.4743 -0.7726 -2.7634 -3.0441 -5.9316 0.1348 -1.1317 1.3665 1.0624 -1.2043 0.2643 1.4271 -0.9781 1.7908 -1.6597 0.0462 2.1763 -2.9477 -1.1913 1.2164 -1.2612 1.1466 -0.0922 -0.1651 2.2941 1.1942 -0.7929 -1.6616 2.6454 0.9847 -1.8852 -0.9874 1.3448 3.0105 2.4941 -2.7526 -3.6605 -3.4171 -2.1128 2.1899 -2.236 2.0811 1.0022 -1.4334 -2.0808 -2.1926 0.7619 0.9289 0.0138 0.901 0.7864 1.6772 0.2882 -0.8211 0.7399 1.0498 -0.5348 -0.6425 -0.0527 -0.1604 0.1344 0.6368 0.3062 1.5978 1.8626 0.6773 2.3265 2.3362 -0.7808 0.412 0.103 0.0936 1.3207 2.1201 0.9207 0.6837 -0.6737 -0.8629 0.171 -0.0287 1.1017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000132F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.3921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12251169 10 18273207586762663446 12507560 40 18335129873862410765 12553582 1 15791731867309241745 12596599 1 16588034532252968617 12633257 1 18130780131781994386 12644460 14 18060706100023155640 12670546 177 9511165327613053403 12892183 10 18410292544951282025 13533116 47 18409445886754681395 13675066 3 18186517709504780161 14178342 30 18045781444756812979 14251764 30 18192435156659065522 14251764 38 17559963108730352265 14252887 29 17603862317095947544 15527383 91 18335979783956221394 17804303 29 18264488390782253550 1813 80 16877657955050350486 18186145 218 11671789273378261667 20388580 30 16660939768157216926 20559304 39 17895202129057730189 21065199 12 18408598162941188209 23559900 14 18041002821309310663 3060560 45 12535632656698710620 3286 77 18338234868908087747 5104073 3 18341062856650624523 633830 44 15984005665256653693 7097593 13 18341037610183933450 7364860 26 17822866371705431084 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.4 9.16 2.42 1.59 6.75 0.6 -0.71 0.8 5.06 -3.45 0.79 -0.87 -0.22 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 727.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 13 6 4 17 15 2 14 11 7 10 12 9 5 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.45 11 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.65 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.65 5 -0.57 6 -0.85 7 0.36 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 19 anion 6 11 14 15 16 17 18 rings 19 0 0 0 0 0 0 0 1 1