7888 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 7 31 12 4 5 13 14 6 15 16 7 17 18 8 9 19 10 11 12 20 21 22 23 24 25 26 27 28 29 30 32 1 1 2 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 1 6 4 8 9 19 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 26 27 28 29 30 31 32 -4.3175 5.3683 -0.7136 0.584 -1.9403 1.8604 -3.3042 3.088 2.008 -3.5736 -3.4584 4.399 -0.738 -0.7339 0.6248 0.5607 -1.9235 -1.8608 1.8002 3.1678 2.9862 2.0233 1.1871 2.9319 -2.894 -3.4718 -4.6017 -3.2628 -2.7874 -4.4863 -4.2551 4.4517 0.7974 -0.0898 -0.0723 0.5709 0.6352 -0.0476 0.0266 0.7537 -1.5259 0.0995 -1.4114 0.2637 -0.0254 -1.1269 0.4958 1.6417 1.6922 0.6507 0.0159 0.7281 1.804 -1.6553 -2.1259 -1.9523 -0.54 1.1279 -0.2073 -1.4744 -2.1034 -1.7637 1.7129 0.2621 0.6675 0.2581 -0.1932 0.3118 0.3926 -0.2976 0.0071 0.1692 0.0821 -1.4972 0.504 -0.4045 -1.2872 0.0947 1.4061 0.0709 0.0936 1.4884 -1.3918 1.2627 -0.1277 1.1695 -0.3215 -0.3218 -2.0685 -1.8621 -1.7222 1.5805 -0.0133 0.3574 0.3454 -1.5073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ED000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.2865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17095524006635461773 11062470 55 16298385764520996148 12932764 1 17274814744958338361 14123238 8 8646768893817203128 14252887 29 17274834545042416150 17834072 33 15625932196841550760 17834076 25 18411138030638167489 18186145 218 18260548922081619488 190213 19 17775571944088295464 200 152 18131348618005834273 20279233 1 17967814933760682687 20645477 56 17676481719037602445 20645477 70 18338793395177621671 20828058 44 18410858775937996346 22485316 2 17967529060463108930 23402539 116 18409163312012784388 23402655 69 18201719505198372013 23532345 12 12396305858799146566 23557571 272 17458061551856264445 42788 4 18060701693381616936 58051976 378 18411136918151973814 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 10.28 1.14 0.9 5.26 0.45 0.25 -0.29 0.16 -0.25 -0.13 -0.8 -0.07 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 432.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 101 26 119 77 46 11 108 114 105 29 127 121 66 38 78 5 106 81 30 124 15 4 97 113 93 18 88 14 42 128 109 94 85 10 70 120 91 116 55 79 47 6 122 22 75 17 110 28 3 41 86 34 72 92 61 8 21 104 117 98 112 82 13 31 89 12 123 45 39 99 16 83 115 48 59 2 80 68 58 76 73 87 33 90 118 56 102 35 62 125 51 7 95 65 37 57 27 84 63 50 74 24 111 103 32 67 100 19 25 107 54 96 60 64 20 36 126 9 69 44 40 71 49 43 23 52 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 12 0.45 2 -0.57 31 0.4 32 0.06 7 0.28 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 9 hydrophobe 3 7 10 11 hydrophobe 5 3 4 5 6 8 hydrophobe 12 1 0 1 0 0 0 0 1 2