16760158 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 35 17 17 8 7 7 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 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 8 4 9 11 13 1 1 10 1 9 12 23 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 4.3714 -0.7209 -5.0345 1.5923 0.8857 -0.3223 0.7869 0.9655 1.5438 2.6975 1.352 2.3231 -0.5559 -1.3798 -1.1169 -2.765 -2.5018 1.5385 -3.3259 -0.3337 0.8065 1.8334 2.8711 2.4434 1.026 3.1698 1.6496 -0.5154 -3.4092 -2.9255 2.5275 -1.1856 -1.5756 -1.2727 -0.7672 -0.349 1.8182 2.2927 3.7329 -0.6243 -1.9747 -2.2572 0.5338 -1.5026 -0.6678 -0.9521 -0.4137 -0.9821 -0.4436 2.6799 -0.7277 3.4526 -2.7778 -1.9796 -3.3218 0.6323 0.463 -1.1864 -2.0999 -0.1843 -1.2039 -0.2429 2.4986 4.1139 0.3437 2.5873 -0.5924 -1.2035 0.498 0.8379 -0.5505 0.0701 0.5449 -0.3873 1.0005 -1.636 -0.0645 1.0244 -1.3161 0.8618 -1.4787 -0.3274 -0.3898 0.1777 0.4112 1.6009 -0.563 1.0422 2.0378 -2.2522 -2.2611 -2.1901 1.71 -2.4595 -0.7242 0.2285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBD5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 38.27 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17109074598321369293 11578080 2 17316796405452242849 12293681 4 18335709304079893019 12553582 1 18267890326908605386 12788726 201 18047194055374064810 13009979 54 17703800227727467379 13134695 92 18410005554846212310 13681431 1 18341622541679820404 13899415 180 18267845264285556255 13911987 19 18262536874198224222 14004458 79 18053676775757138196 14181834 199 17774998041783718074 14817 1 8676744913495016955 14840074 17 18200020880931468016 14863182 85 16056886857306258767 15906896 17 17615428964323613690 16945 1 18192690453234119671 17357779 13 17986372421951931324 1813 80 18131080294129709958 18219364 16 17689455087923512897 18785283 64 18045221793258900177 20361792 2 18272935981473385567 20671657 53 18342739589823083391 21041028 32 18411980239296856429 21296965 67 18342172211457472263 21304303 282 17251426835745616188 21503847 285 18409730647834716209 21524375 3 17475513253583416392 23175994 123 18335141964205924454 23402539 116 18269266877038579302 23419403 2 18044346445128564652 23526113 38 18187082883892889787 23557571 272 18128537064053371622 23558518 356 17756994402700523922 23559900 14 17531247317902421247 23566358 27 18123746723745890087 238 59 17907571781073106559 25 1 18122062276042227949 2748010 2 18197755757200822061 3250762 1 17900829562660342114 3286 77 18261108604098185375 5845 1 17559413369868752018 7164475 11 18121506748082457806 7364860 26 18339358698788380271 7495541 125 18334302002353727835 81228 2 18051990129373216050 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.46 5.99 3.52 1.64 2.55 5.37 -0.49 -4.88 1.43 -1.58 -0.11 0.29 -0.73 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 18 34 31 27 8 13 29 32 12 15 26 28 14 4 21 33 11 5 3 10 25 16 9 17 6 2 24 19 22 7 30 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.23 10 0.23 11 0.26 12 0.28 13 -0.14 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.18 2 -0.18 20 0.37 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 4 -0.56 5 0.31 6 -0.71 7 -0.57 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 4 acceptor 3 5 7 18 cation 3 6 7 20 cation 5 4 8 9 10 12 rings 5 5 6 7 18 20 rings 6 13 14 15 16 17 19 rings 20 2 2 0 0 0 0 0 1 1