6763007 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 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 14 13 3 4 10 5 15 12 16 9 9 14 11 14 13 24 25 11 17 18 19 13 20 21 22 23 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 3 9 6 11 3 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 3.8055 -2.6787 -1.6581 -3.9824 -0.438 0.3603 2.5806 1.9524 0.5159 -2.4283 1.9517 -4.2409 2.6729 1.587 -1.6887 -3.9906 -1.4969 -2.386 -3.2222 -5.2763 -3.6035 -4.138 1.8482 2.341 1.0178 -1.1056 -0.7064 0.2445 -0.0883 -0.3297 1.84 1.2823 -2.1901 0.5081 -1.1617 0.179 0.369 -1.0843 2.2429 1.046 0.7163 -1.7358 -0.3393 -1.8479 0.7211 1.2074 -0.4442 3.2873 -3.1224 -2.1276 0.6923 -0.1126 0.2143 -0.0877 0.2573 -0.2286 -0.2499 -0.1571 0.0306 -1.482 0.011 1.2742 0.222 -0.3839 -0.4159 -0.7145 -1.5563 -2.2085 -1.8037 1.3341 1.5756 2.0018 -0.6104 -0.0605 -0.5479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006731FF00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.8151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.937 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18413108355343241065 10922523 26 18334571309397581613 11471102 20 18334855039010413957 12346645 6 18410014376967643684 12932764 1 17702950386690360353 14144814 61 18342460365545866225 14251717 144 18410285939001722582 14252887 29 18340208488370412154 15279307 12 18200031892541988207 15442244 35 18339366253704802393 17041 49 18343025488600057441 19422 9 18341614867027066375 20339313 130 18335707126077845025 20645477 70 18334568058112658623 20871998 22 18268151950983953654 2255824 54 18337394953946895540 22802520 49 17823119173290842549 23598291 2 18272932764758652279 2748010 2 17908418052897321414 6049 1 17240477027035520765 7364860 26 18340204193403083432 9939556 21 18271524303443570967 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 247.38 6.86 1.96 0.94 5.51 0.3 0.09 -1.39 -1.62 -1.75 0.33 0.8 -0.15 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 500.914 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 63 55 57 72 70 32 44 41 61 64 81 17 25 56 37 43 12 54 51 13 23 34 82 52 50 33 67 42 16 80 22 36 45 66 14 31 21 47 78 20 59 65 49 27 40 73 77 29 8 71 19 76 48 79 6 24 26 62 38 10 46 74 60 28 53 7 30 5 15 4 39 68 18 75 2 58 11 35 9 69 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.27 11 0.45 12 0.27 13 0.63 14 0.6 15 0.36 16 0.36 2 -0.27 23 0.06 24 0.37 25 0.37 3 -0.31 4 -0.63 5 -0.5 6 -0.66 7 -0.66 8 -0.8 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 donor 1 7 acceptor 1 8 donor 3 5 6 9 cation 3 6 7 14 cation 5 6 7 9 11 14 rings 14 0 0 0 1 0 1 0 1 9