61119 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 20 20 4 15 15 7 8 11 5 6 10 7 9 21 8 22 23 24 25 26 27 12 28 29 13 14 30 31 32 33 34 35 16 36 17 37 18 19 38 19 39 20 40 41 42 43 44 45 1 1 2 1 1 1 1 1 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 1 2 1 1 1 1 1 1 1 1 1 1 4 1 5 6 10 1 1 5 4 9 7 21 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 -0.355 1.0429 -3.0848 -0.2554 -1.18 -0.7997 -2.6612 -2.2826 -0.808 1.2005 -4.5067 -1.6478 1.6491 2.0684 0.3511 2.9748 3.3941 0.1409 3.8472 0.9125 -1.0781 -0.7664 -0.2542 -3.2954 -2.8323 -2.4212 -2.6092 -0.9171 0.2339 -4.8348 -4.7319 -5.1129 -2.6746 -1.6707 -1.2253 1.0169 1.7422 3.3269 4.0731 -0.929 0.4712 4.8789 0.5999 0.7418 1.9882 0.9916 2.1358 -0.5083 -0.1799 -1.2653 0.2024 -0.8271 0.5838 -1.5963 -0.6455 -0.1654 -2.738 -1.2669 -0.4446 2.0845 -1.6908 -0.8684 3.2225 -1.4914 4.4672 -2.1846 -0.6641 0.9872 -1.6481 0.0259 1.5132 0.7846 -0.7228 -1.9216 0.0271 0.72 -0.9998 -2.4299 -3.5843 -3.0977 -1.4775 0.0307 -2.1822 -0.7151 3.4532 2.896 -1.823 4.8212 5.2717 4.2663 0.66 -0.7754 -0.958 -0.1659 0.4619 -1.5628 0.4122 -1.5201 1.9148 -0.2677 -0.9875 2.4462 -1.4302 0.8025 0.2323 -1.5231 0.7095 1.2035 -0.4534 0.8012 -0.1344 -2.2349 -2.0899 0.7627 1.0826 -0.9529 -2.5483 2.5674 1.9766 -2.0151 -0.382 -0.6176 2.6632 1.7522 3.3911 -2.2832 1.7233 -2.4255 1.5432 1.2388 2.1953 -0.5249 -0.1868 1.5231 0.7597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EEBF00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.9961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18411990156481779456 11578080 2 17679892536924031589 12293681 160 18190170183520520984 12592029 89 17767674323701226504 12788726 201 18266463096744222544 13134695 92 18342163492705497085 13149001 5 18261107521497154419 13681431 1 18342741861755118988 14115302 16 17530687593379833142 14817 1 11037252088903772925 15375462 478 14189567516390130922 15906896 17 17691152356014375488 16945 1 17822016380271089487 17876694 64 17203616990535641099 1813 80 17775012266725874612 18785283 64 18121492716049910897 18915476 22 17981053221210017995 20511035 2 17758095369894724288 20600515 1 18187350013984715392 20602899 9 17532101483586486082 20691752 17 17168967032906820095 20711985 344 18124040022645681754 20832881 197 18335977572137565715 21041028 32 18343299241431616477 22182313 1 17607240154656836323 23175994 123 18412265017097824663 23402539 116 18267296530847879830 23419403 2 18118697748764500259 23526113 38 18336541711227443403 23557571 272 18338800010086049334 23558518 356 17760937242628302866 23559900 14 17967813843466983746 2748010 2 17680150969359085835 3250762 1 17973723868077803483 6442390 28 16977318535032784240 7364860 26 18127118886815528269 81228 2 18122637058693677840 9981440 41 17550928726564102817 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 5.33 3.71 1.91 0.71 5.74 -0.45 -3.46 2.06 -1.01 -2.3 0.66 -1.03 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.181 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 8 5 4 1 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 -0.14 11 0.27 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 0.06 19 -0.15 2 -0.57 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.42 42 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 12 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 cation 6 10 13 14 16 17 19 rings 6 3 4 5 6 7 8 rings 20 2 2 0 0 0 0 0 1 1