9856063 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 9 9 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 15 16 16 11 14 8 10 11 14 29 30 8 9 13 17 18 19 11 20 21 12 14 22 15 23 24 16 25 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 7 8 13 9 17 2 1 10 5 12 14 22 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 4.3137 4.0218 -0.9138 -3.4226 -0.8175 -3.162 1.3488 0.0432 0.8999 -2.0619 -0.3775 -1.8374 2.3011 -2.9388 -0.936 3.5389 1.8276 0.1629 -0.4024 1.6328 0.6554 -2.5896 -2.8101 -1.4166 1.9668 -1.3157 0.0864 -0.8985 -2.7621 -3.7375 1.3103 -0.2002 -1.7581 0.9927 -0.309 -1.2262 -0.7872 -0.1147 -1.8746 0.4154 -1.3266 1.9147 0.1736 0.1214 2.2447 0.4238 -1.2426 0.9468 -0.6278 -2.083 -2.8022 0.0191 2.3981 2.3796 0.6961 1.7868 1.8981 3.3282 -1.9317 -1.5585 0.3289 -1.4261 2.0449 -1.5933 0.1937 -1.0615 -0.5416 -0.9516 0.4397 0.3357 1.0352 0.5556 0.1061 -0.8745 1.7399 -0.3312 -1.4166 -1.1861 -1.8107 1.2246 -0.0892 1.2132 0.7138 -0.3444 0.9981 2.6586 1.5771 1.8918 -0.4513 -1.828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096643F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 17561078129199333012 12119455 92 16370989806994923271 124424 183 14996278128363435878 12491281 212 18198916815809903666 12916754 54 17132126731818445644 13571099 52 16081927023679778135 13583140 156 14274030977570401628 13764800 53 18263383489202350664 14817 1 9560555196479862225 15852999 172 17967253087418983018 16945 1 18271798004281543011 18186145 218 18409733932840931124 19765921 60 18115014217729634787 20281407 28 12103851154752359998 20281475 54 8718819882438087936 20300324 65 17989208144498128364 20361792 2 11959435765457584504 20510252 161 18044955690402600506 20653085 51 17701558224380509456 20871999 31 18059276748113878119 21339142 36 18267593587892204251 21524375 3 18260261915545987650 228727 97 18342172224690293409 23236772 104 18340489954809753649 23352939 185 16845573170733508433 23402539 116 18202278104724228660 23419403 2 17760095403400073203 23557571 272 17418382371748511189 2748010 2 18051694644123677424 3071541 236 17458628968375557714 353137 74 18340482275307975585 4340502 62 17896902975605963297 59915604 170 18343011216249484089 6992083 37 16901016791914945755 81228 2 17462324439873310419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 293.02 6.01 2.01 1.54 4.77 0.74 0.36 1.56 -3.04 -0.63 0.99 -0.73 -0.24 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 592.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 95 43 148 49 142 108 90 115 39 119 50 56 10 179 58 171 203 160 98 94 38 170 121 105 187 131 132 136 89 79 101 102 161 60 165 80 166 28 57 97 193 44 35 2 139 185 180 59 120 86 174 130 47 196 67 169 157 159 195 140 5 189 30 68 122 74 37 124 133 137 62 81 116 29 184 198 3 175 200 162 147 99 145 176 88 182 72 75 201 146 85 194 6 106 27 128 104 65 26 93 34 156 123 51 96 112 173 78 61 154 91 83 54 135 64 164 206 92 22 117 13 129 151 107 150 168 33 66 20 183 143 177 202 103 31 113 32 186 9 84 197 16 204 190 15 167 76 207 87 163 118 181 55 48 17 144 111 138 192 46 155 158 152 153 149 8 199 12 127 125 69 36 109 188 82 52 134 25 53 114 40 73 77 126 21 70 141 63 191 178 45 205 14 24 4 18 19 23 172 71 42 100 7 110 11 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.15 10 0.36 11 0.57 13 -0.29 14 0.57 16 0.3 2 -0.15 25 0.15 29 0.37 3 -0.57 30 0.37 4 -0.57 5 -0.66 6 -0.8 7 0.14 8 0.3 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 11 rings 16 2 2 0 0 0 0 0 1 4