5329831 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 17 17 16 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 22 24 24 25 25 26 26 27 27 27 28 29 30 30 31 33 33 34 35 36 36 37 37 38 34 35 4 5 13 19 32 18 22 27 16 23 48 22 23 26 32 57 23 31 32 33 59 14 39 40 15 17 16 41 20 21 42 24 25 43 44 45 21 46 47 30 28 49 29 50 28 29 51 52 53 54 55 31 56 58 34 35 36 37 38 60 38 61 62 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 5.319 5.9141 -0.3856 -1.2044 -0.5131 3.3055 -2.9281 -5.3392 -4.124 2.2316 -6.4883 4.4387 -0.6138 -2.0254 -3.0166 -4.3367 -2.3543 -1.6211 1.3167 -4.6656 -3.6745 -4.1382 -5.316 -1.2885 -0.6696 0.9471 -2.976 -0.0043 0.6146 -5.2722 -6.4299 3.3288 5.726 6.2289 6.492 7.4977 7.7609 8.2637 -0.3902 0.0956 -2.7367 -1.5917 1.5467 1.9469 1.4543 -5.6904 -3.9306 -6.2821 -2.0191 -0.9119 -3.2916 -2.0044 -3.6568 0.2408 1.2916 -5.2983 2.4022 -7.3701 4.1787 7.9046 8.3709 9.2517 -2.4518 2.8771 -3.2003 -2.5121 -4.6353 1.3807 3.0457 -1.0091 0.9908 1.0755 0.9477 0.4391 -2.4095 -2.633 -1.7216 -1.9308 -3.7538 2.5464 -2.8616 -3.0516 -3.9631 2.3179 0.3773 2.0409 2.5616 1.5659 4.3578 1.5505 2.0715 3.0206 2.2762 1.0035 0.1916 -1.109 1.2484 -1.3528 1.0046 -0.296 -1.3445 -2.8378 -0.8831 -4.4712 -3.3287 -3.2852 -1.7814 -3.2256 -4.8355 -1.3859 2.0246 2.9358 4.2494 4.8677 5.0507 1.1579 2.1142 4.0772 0.7282 2.7396 -0.1956 -2.3604 1.8167 -0.4858 0.6623 -0.374 1.3222 2.3065 1.1293 -1.1853 -0.0776 -0.3311 -0.2108 0.8745 0.2533 0.6307 -0.2378 -0.6635 -0.2996 -0.6984 -1.4259 0.1635 1.7108 -1.4608 -1.8247 0.0323 -0.0841 1.4202 -0.8564 0.6374 -0.737 1.6572 -0.6193 0.3857 0.4823 -0.0182 0.0983 0.0646 -0.3935 -0.4611 -0.9193 -0.953 -0.1256 -0.9526 0.3299 -1.717 2.6705 0.927 1.778 -1.7788 -2.4187 -0.3523 2.225 -1.8479 -1.7811 -0.7315 -0.2334 2.6409 -1.4603 0.6128 1.8152 0.7617 1.3831 -0.4949 -1.3069 -1.3624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005153A700000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.9999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.888 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18342178847925425301 10815517 723 18259702307040239028 11007060 377 18412546534956091696 11135926 11 18261671464047255973 11524674 6 17203323395114203253 117089 54 17974011949042023347 12498461 61 18337383835379496386 12857493 111 17760366986820350259 1361 2 18114467756361891488 14289585 56 17313374600417381436 14340393 91 18130511941724504816 14394314 77 18336551534076638097 14681490 219 18339634668029110558 14866123 147 18342173397633324087 14931854 50 18263064665174794463 15064986 266 18261967348765273448 15183329 4 18410851083989504118 15230672 131 18341328882012967550 15297060 5 17917713466265023459 15351339 4 18336815442357391043 15361156 5 18335990865087876652 15406563 185 18201427112789309618 15419009 47 18272369819053355175 15781502 589 18128820729654184830 16628084 112 18043244652873414074 19311894 1 18267578199399175831 19958102 18 18261385659531975500 21772528 278 17241059733754185864 23516275 137 18049744926476889202 397830 11 17916572267895902992 4017518 198 18201153266354862301 437795 70 18341610473022665922 5171179 24 17915170454214087904 5265222 85 18410294722225966072 563151 40 18410859832531483027 57676310 188 18262239907406202386 57828716 94 17097197356450074194 58902169 19 18113625595069591436 6036956 94 17974559201032155677 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.12 19.55 6.09 1.44 31.88 2.84 -0.34 -4.33 5.37 -7.6 0.46 -0.33 1.13 -2.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1570.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 8 198 84 16 122 96 72 144 56 62 86 115 168 45 98 114 155 173 165 5 149 186 152 124 171 133 81 59 27 166 169 113 103 25 22 128 69 179 106 196 13 185 143 118 1 76 24 161 67 184 164 172 108 104 10 41 70 131 47 193 130 178 141 31 162 175 53 80 12 92 2 150 136 94 145 163 127 188 140 23 19 146 60 42 88 111 46 177 21 68 170 32 66 190 33 167 192 148 74 85 116 15 99 160 79 132 49 28 156 194 134 109 121 153 147 199 34 90 48 97 112 135 174 119 17 20 44 107 180 73 91 191 138 102 55 38 14 65 187 105 37 51 77 183 120 29 197 75 3 11 43 6 154 40 195 71 50 176 39 139 4 110 82 89 36 181 18 126 142 54 93 87 137 63 157 189 129 101 83 58 182 95 57 159 9 117 78 151 52 30 64 158 35 125 100 61 26 7 123 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 54 1 -0.18 10 -0.55 11 -0.62 12 -0.55 13 0.25 14 -0.14 15 -0.15 16 0.1 17 -0.15 18 0.1 19 0.11 2 -0.18 20 -0.15 21 -0.15 22 0.41 23 0.72 24 -0.15 25 -0.15 26 0.12 27 0.37 28 -0.15 29 -0.15 3 1.09 30 -0.15 31 0.16 32 0.69 33 0.12 34 0.18 35 0.18 36 -0.15 37 -0.15 38 -0.15 4 -0.65 41 0.15 42 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.65 50 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.6 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 4 8 9 11 23 cation 6 14 15 16 17 20 21 rings 6 18 24 25 26 28 29 rings 6 33 34 35 36 37 38 rings 6 9 11 22 23 30 31 rings 38 0 0 0 0 0 0 0 1 9