2833919 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 14 6 8 6 9 10 11 8 12 13 7 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 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 2.3518 -1.3047 1.1187 -2.7714 2.4189 -1.4096 -0.1886 1.1117 -3.1044 -2.7355 -3.8667 3.6361 2.5389 2.2047 -0.065 -0.3561 -2.4326 -4.1251 -3.0223 -3.7249 -2.0475 -2.4038 -3.932 -3.6637 -4.8508 4.5271 3.5031 3.8473 3.4809 1.7404 2.5019 3.1337 1.367 1.9985 -0.6635 1.6541 1.4752 -0.2769 -0.3671 0.4315 -0.4253 0.339 -1.018 -1.2577 0.7702 0.5199 -1.6991 0.5177 -1.1161 -0.9929 -1.866 -1.4165 -0.3527 -1.6897 -2.0895 -0.7577 1.4971 1.3294 0.2997 0.1141 1.5455 0.5995 -2.1982 -2.3936 -1.5631 1.0932 1.1514 0.1998 -1.2025 -0.0368 1.0531 -0.0717 0.1911 0.0875 0.3855 0.5742 1.2292 -1.2511 -0.3417 0.4344 0.9244 -1.9755 -0.4526 1.3045 1.3996 1.2062 2.0963 -1.4387 -1.0655 -2.1682 0.4763 -1.2625 -0.4477 -0.0585 0.0732 1.5072 0.6693 0.6405 2.0104 -2.0171 -1.6741 -3.0032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B3DFF00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.7671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17060616707319025184 11715629 250 14562805582039841143 12932764 1 18342459265876028371 13296908 3 18202286896242727971 13705890 14 17312823771135696058 14115302 16 18113338587546742027 14144814 61 17346882256017821507 14252887 29 17704080615607862682 15375358 24 17774994670334636945 15775835 57 18413384336940904231 16945 1 18334581269168031194 18186145 218 16008748004716377043 18522851 268 16732982054731157039 19422 9 17749115491222105531 20201158 50 17560799930976889319 20279233 1 17917710193035317087 20281407 28 18202001027556587187 20523700 14 18334574629343841735 20645476 183 18113628897303258015 20645477 70 18130501933754463719 20653085 51 15864350212414407413 20711985 344 17771083608685362232 21028194 46 11746935377992613217 21524375 3 15650174336727266468 22485316 2 18342167869398276403 23048698 100 11887665187009816903 232386 152 18341043026174987154 23402539 116 18335691767723089788 23557571 272 18338233761218501700 23559900 14 18335415752045516618 23598291 2 17754187383589115700 3248919 1 17675922105656435387 57812782 119 14996281439640880322 581208 293 16200425862575957076 74978 22 17917710227637635547 8030462 33 18333735684586192666 81228 2 17915190009173929825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 270.51 6.64 1.47 1.36 1.72 0.29 -0.37 0.35 -0.49 -0.25 -0.04 -0.17 -0.3 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 523.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 202 176 17 122 168 86 164 182 123 179 198 113 197 42 3 74 195 165 137 47 112 75 170 167 147 181 186 94 163 73 135 199 174 11 118 148 121 171 177 52 14 126 145 19 114 105 184 125 203 200 37 160 150 8 87 101 69 132 15 191 51 130 161 139 175 103 120 138 129 201 82 24 35 16 159 115 28 136 57 188 41 152 80 44 157 78 169 134 178 65 127 49 172 143 95 192 140 189 146 30 25 26 83 77 133 84 190 68 81 46 108 156 31 158 149 193 70 180 67 144 23 141 100 155 117 119 194 63 109 58 56 128 5 45 154 91 183 110 62 89 93 106 13 43 196 142 162 55 72 92 185 66 116 151 50 48 98 79 111 34 102 131 173 104 166 2 54 71 97 90 33 36 61 39 20 99 59 32 96 107 64 187 88 22 153 4 85 124 40 1 29 38 18 53 6 76 10 27 12 7 60 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.56 14 0.28 2 -0.57 3 -0.57 4 0.06 5 0.34 6 0.45 7 0.12 8 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 anion 3 5 12 13 hydrophobe 4 4 9 10 11 hydrophobe 14 0 0 0 0 0 0 0 1 3