70626567 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 8 8 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 12 40 15 41 4 5 18 19 8 10 20 6 21 22 7 23 24 9 25 26 12 13 11 27 28 29 30 31 14 32 33 16 15 34 35 36 37 17 17 38 39 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 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 4 3 8 10 20 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 33 34 35 36 37 38 39 40 41 -2.1725 -3.2493 0.09 -1.3118 1.0959 2.4925 3.4703 -2.0393 4.8932 -2.1632 5.8384 -2.4323 -2.3137 7.2561 -2.9811 -3.0994 -3.3738 0.5126 0.0126 -1.1678 1.1686 0.7222 2.4168 2.899 3.0594 3.5225 4.8543 5.2952 -2.2936 -1.6917 -3.1589 5.8474 5.4791 -2.0129 7.6542 7.2876 7.9148 -3.4112 -3.8939 -2.517 -2.9076 -1.0207 2.4139 -1.6097 -1.8116 -0.8585 -0.7567 0.0654 -0.5091 0.187 -2.7087 0.9681 -0.1804 0.3628 0.9832 1.5632 1.0201 1.8918 -2.5985 -1.0921 -2.3668 -1.3635 0.1534 -0.3013 -1.7653 1.0742 -0.3818 0.6694 -0.8215 -2.2805 -3.6902 -2.8691 0.5169 1.9974 0.1166 -0.0327 1.452 1.5495 1.2888 2.8255 -0.6267 2.0295 -2.3733 1.8027 0.8654 0.2487 -0.0189 0.5985 -0.2488 -0.0352 0.306 1.1569 -0.6068 -1.3327 1.0184 -0.0562 0.7747 -1.5765 -0.5228 1.0892 1.8299 -0.6865 -0.99 -0.2152 1.5934 0.7414 -0.3826 -1.2498 1.2904 0.4645 2.1567 1.2779 0.7282 -1.6057 -0.7185 2.0333 0.0318 0.9325 -0.722 -2.5823 -0.7188 -3.1931 2.6283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435AD0700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.4479 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 10042902 136 12285396437674671921 10291535 26 18272656753133582816 10680689 15 17775568684551126094 10803635 8 16630807695231934190 11370993 144 13263219053457594464 12091667 2 18059858407229546718 12633257 1 13912901760726630333 13583140 156 15647047175249677892 13675066 3 15936406707199462706 13994607 96 18413675699180185249 14123255 352 18260546723696673996 14123260 362 18408322177006346140 14142880 1 18040152907827595359 14251764 38 17987503979038189136 15183329 4 18260264136898582994 15342168 16 18189334568000758325 15534591 1 18200313213110710259 17870717 6 14692849185716990268 20281389 69 18040151838760734988 20645477 56 18409173229076602714 21426921 1 18261674903841423410 21650355 55 13623826998742415325 21756936 100 18343589516363150721 22182937 141 18409173224617832329 2303208 19 11314296241047260344 23403322 49 11959724971517963220 270888 7 18263359187961651509 27216 239 17312822650059437493 283562 15 18042122218694528027 441001 317 18412826915295961472 5104073 3 18040430015212956874 531348 171 17632019659254211574 58260988 647 11382385736007043917 633830 44 18339081476288741558 7288768 16 18189349990969888625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 12.33 2.38 1.54 32.47 0.69 0.4 -7.75 0.35 -2.8 -0.79 -2.19 -0.4 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 668.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 32 118 18 144 220 166 233 175 199 210 205 114 182 99 6 177 232 188 207 195 61 165 4 10 147 98 217 176 36 122 226 192 168 13 123 156 14 120 37 216 157 152 238 55 102 229 196 41 184 190 12 145 93 19 209 222 15 160 74 137 142 200 52 39 163 53 101 143 224 193 124 77 149 170 29 86 161 242 121 27 208 63 49 33 158 40 221 110 131 105 76 51 231 228 151 8 140 169 54 155 197 164 107 136 59 104 239 87 115 20 22 80 127 79 215 125 94 119 23 72 198 81 185 28 183 162 173 237 9 89 64 178 35 132 43 230 17 82 112 181 240 83 159 126 133 241 213 90 96 47 150 44 186 211 138 69 67 141 206 191 108 134 235 71 201 179 153 117 5 218 21 167 103 214 111 85 97 25 227 42 204 225 65 66 236 171 128 203 223 7 174 24 234 194 46 88 202 58 172 48 70 26 219 146 130 16 100 78 31 68 30 113 187 91 139 148 50 106 154 3 56 92 73 116 57 109 180 129 75 212 2 84 135 189 95 60 62 45 34 11 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 12 0.08 13 -0.15 15 0.08 16 -0.15 17 -0.15 2 -0.53 34 0.15 38 0.15 39 0.15 4 0.14 40 0.45 41 0.45 8 -0.14 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 5 1 1 donor 1 10 hydrophobe 1 14 hydrophobe 1 2 donor 6 8 12 13 15 16 17 rings 17 1 0 1 0 0 0 0 1 31