31266 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 8 9 8 4 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 10 23 24 11 25 26 27 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 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 -1.7988 -0.6596 3.0793 1.8531 4.3704 0.5426 5.5882 -0.679 -3.0439 -4.1583 -5.0939 3.1152 2.9886 1.833 1.937 4.48 4.3267 0.5494 0.4466 5.5248 5.6795 6.4999 -3.0978 -3.1056 -4.2054 -5.8804 -5.0935 0.2664 -1.7037 0.5442 -0.3641 -0.2231 0.3829 0.6829 -0.5013 -0.4293 0.5454 0.7997 0.9661 1.3847 -0.808 -1.1986 -1.0464 -0.6669 0.8122 1.1953 1.4977 1.121 0.1135 -0.9102 -1.1992 1.0717 1.5191 0.3005 0.2412 -0.1349 0.0975 -0.0374 -0.1882 0.2097 -0.1001 0.0894 0.1212 0.3115 -0.6099 1.109 -0.6011 -1.0407 0.6702 0.5271 -1.1897 1.218 -0.5198 -0.8284 0.8989 -0.306 -0.8627 0.8989 1.2613 -0.4097 -1.5725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A2200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.4653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18341330101873188024 11062470 55 17917996083370224714 11401426 45 18272368680680708580 114248 4 15626502795857276613 14123238 8 15339119039495912360 1420 363 9655577426572606364 14251718 22 13973962112688898360 14252887 29 11819271122813594528 14911166 2 17988923379127835849 15048467 5 18260268573046067900 15242439 84 18131633400270873736 15501527 16 18408606980387707833 17834072 33 16988837323945681732 17834072 8 18342741810347088132 17834076 25 18408885135428473692 18342897 14 17748826319331755932 187816 3 17275387603253716043 20645477 56 18335982043024583980 20645477 70 16988291867953071126 20767249 13 11887954350035983708 20767249 213 18186238437619699021 20828058 44 13912331191569817017 21119208 17 16271924913254834605 23218964 4 18334575720534443242 23402539 116 18272645757595175173 23402655 69 18060136509797242949 366044 4 18412544314410396379 42788 4 18335139795505642960 449060 50 15213019344998454082 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 12.02 1.04 0.66 3.18 0.26 0.02 -4.12 1.29 -0.25 0.06 -0.18 -0.04 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 391.573 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 63 114 9 6 26 87 36 109 72 64 69 85 5 119 111 2 41 29 77 10 121 7 38 46 8 96 30 100 21 3 94 97 11 49 12 83 13 24 124 61 32 23 116 122 52 47 4 76 108 51 125 88 37 90 54 78 79 81 112 101 98 117 123 17 34 39 60 126 31 86 20 66 106 48 80 67 99 71 89 28 93 113 44 82 14 105 25 120 107 110 73 68 115 74 104 59 27 58 55 53 19 118 102 103 45 33 22 62 40 50 75 42 92 70 15 84 65 57 56 18 95 91 16 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 -0.29 11 -0.3 2 -0.57 25 0.15 26 0.15 27 0.15 6 0.06 8 0.66 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 11 hydrophobe 1 2 acceptor 1 7 hydrophobe 4 3 4 5 6 hydrophobe 11 0 0 0 0 0 0 0 1 1