444183 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 15 8 8 8 8 8 8 7 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 4 4 5 5 6 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 2 3 6 7 10 12 9 23 11 24 25 13 26 27 10 11 14 15 16 17 18 13 19 20 21 22 1 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 9 4 10 11 14 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 -1.0574 0.2951 -1.9852 3.0804 4.3992 -1.7811 -0.8315 -3.4618 2.348 1.1408 3.2805 -2.2717 -3.1553 2.0352 0.5781 1.4597 3.6622 2.778 -1.3347 -2.7821 -4.0842 -2.6565 3.3649 4.8322 -2.5622 -2.5992 -4.0106 -1.567 -0.874 -0.334 -0.7043 1.5943 -2.0979 -2.6319 2.868 0.3708 -0.2045 1.1045 0.7343 1.7416 1.0212 0.5933 -0.9307 0.4425 1.9551 1.2025 0.3397 1.2583 2.0946 -1.3025 0.8296 -2.6856 3.3379 3.5544 0.1193 -0.4406 0.6088 -0.8459 -0.0301 -1.2276 1.1539 -0.4283 -0.2532 0.4788 0.7016 -0.2775 0.4408 -1.0767 0.9739 1.2348 1.486 1.1717 -0.5962 -1.1627 0.7636 1.3507 -0.1338 -0.4468 -1.1456 -0.7 0.0877 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C71700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -4.6053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 122479 349 18409451366647335849 12500047 106 18413106173837471024 12532896 13 18408323263480338115 12932764 1 17773608298263303670 13294875 104 18125703622340536946 14123255 52 18336543803082478409 15775835 57 18337390439857250001 1741750 31 18412825772170094008 17834072 32 18409730651159720080 18186145 218 18130233631468660953 18342897 96 18413383237661138255 20605781 55 18337391526668507769 20645477 56 18272093832907218120 20645477 70 17203065014666831230 20653085 51 18272093759993124083 20671657 1 18049157761824516283 21524375 3 18339079264168983371 23402539 116 18194675093466747487 23500284 214 18413396431558286593 23557571 272 18129111176479017724 305870 269 18188487960900257515 3248919 1 18042684090916384926 81228 2 18191586556703437803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 231.19 6.74 2.79 0.94 4.26 0.07 0 -6 0.33 -2.65 -0.05 -0.08 0.37 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 414.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 156 88 117 60 73 101 9 92 85 89 98 136 43 120 100 141 31 15 87 111 5 130 142 55 26 96 137 29 24 27 95 3 50 123 147 134 42 126 102 23 59 17 68 38 7 80 129 33 140 91 132 48 149 41 22 76 128 74 127 143 135 49 139 152 86 153 45 65 8 90 104 125 79 107 13 10 66 77 19 39 94 145 56 113 110 103 118 63 37 138 57 122 40 115 28 121 112 69 75 148 108 84 106 12 6 71 47 21 99 25 46 109 97 2 30 64 51 83 105 144 151 72 53 32 133 58 114 4 16 155 44 35 20 154 54 81 131 78 82 119 18 124 52 11 116 62 14 150 67 61 93 34 146 70 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.51 10 0.28 11 0.28 12 0.28 13 0.27 2 -0.55 23 0.4 24 0.4 25 0.5 26 0.36 27 0.36 3 -0.55 4 -0.68 5 -0.68 6 -0.77 7 -0.7 8 -0.99 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 13 1 1 0 0 0 0 0 1 1