3543033 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 35 8 8 8 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 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 19 6 16 15 16 7 8 9 7 10 27 12 28 14 29 12 30 15 17 18 31 16 19 20 15 32 21 33 22 34 23 24 35 25 36 25 37 26 38 26 39 40 41 1 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 9 5 29 14 15 32 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 2.1613 2.554 -4.8803 2.5462 -0.6875 1.6128 0.2577 -0.3144 -2.1192 2.0043 -4.5759 1.0406 3.99 -2.6091 -4.0903 2.966 -3.7857 -5.8321 3.769 5.1675 -4.2515 -6.2979 4.7627 6.161 -5.5076 5.9585 -0.0071 -1.0531 -2.7911 3.0583 1.3456 -1.9665 -2.8184 -6.4609 5.3382 -3.6402 -7.2757 4.6235 7.0926 -5.8711 6.7323 2.8139 -0.9715 -1.6861 -0.3556 -2.5662 -1.9151 -1.5936 -3.8516 -2.2275 -3.205 0.6324 -4.1732 0.778 -0.9799 -0.7356 -0.2274 1.6829 0.8943 2.1291 0.2954 2.9953 2.2067 3.0338 1.2001 3.2571 2.5692 -0.5859 -4.6164 -3.0752 -3.4623 -5.1773 -0.1251 1.5222 0.0899 -0.7689 3.8129 2.4109 4.1044 0.8384 4.2788 3.2734 1.061 -0.5853 -0.3195 1.6628 -0.1017 -0.3081 -0.385 0.2563 -0.1833 0.0511 -0.1288 0.3332 0.1417 -0.137 -0.213 0.5226 -0.5956 0.4182 0.3213 -0.3988 -0.5151 0.4985 -0.0532 -0.7734 0.0319 -0.6006 -0.6911 0.4804 -0.2957 0.112 0.613 0.0293 -1.0621 0.7909 -0.5343 -0.886 0.925 0.0738 -1.1986 0.0929 -0.8921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00360FF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410294700925800359 10483366 6 18268160764853184694 10670039 82 18339356478211303284 11273773 38 18409169921862640020 12107183 9 18262222375481660218 12144603 126 18041836321314661432 12769317 202 18342449318483779601 13590594 115 17475241197417829923 13878862 14 17974267847603569741 13944108 23 18196938755642506992 13965767 371 18040427781170852278 14114206 34 16988575575774647561 14223995 32 18342164592850530656 14251764 75 18342184310997517265 14347329 18 18411414050885080592 14790565 3 18337111267115041340 14848178 96 18340761542755645283 14849402 71 18191586350403200026 15142526 21 18260831450032836579 15198563 99 17838894090338629087 15238133 3 18341037593547572154 15320467 1 17474106982728835741 15890870 6 18410294713546256653 15980000 95 17688868640895858410 16992727 255 18336275639022042148 18608769 82 18340211916208053451 19053607 189 18338784616517845465 19611394 137 17825400828050177339 21033648 144 17697887221770664264 21033648 29 18340763866296516800 21133410 127 18041561321582513348 21279426 13 18343310253864361636 21315764 268 17974285422815589749 21388113 180 18410015412123353329 21859007 373 17984412199838295248 22864921 10 18188209806144932812 23522609 53 17460320091508196884 23559900 14 18127682730407133259 23569914 152 17772217244830612820 245318 6 17896053185560169237 2838139 119 18342454889325706342 3146122 72 17249751172216999037 4058900 60 18334863805017761298 5104073 3 18115030697820557891 5219985 13 18412825806572186310 5252454 2 18341038658235068493 5265222 85 18337961215094112669 59124914 9 18410855464861277994 5951187 136 17770230358061440269 636775 72 18053097608846814928 6371009 1 18194940032644651967 7288768 16 18040998462123571523 7808743 9 18337951297971765618 9980921 52 14690076123910412220 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.4 15.86 5.55 0.88 6.27 2.61 0.16 -18.34 -1.6 0.05 0.35 -0.45 -0.23 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 146 226 209 115 39 191 92 213 186 133 114 193 151 168 199 76 217 211 171 182 96 116 3 237 67 161 169 82 141 244 177 7 223 87 19 227 230 118 73 139 135 189 13 111 31 164 228 202 46 56 94 157 240 219 221 215 155 220 200 9 210 194 225 216 167 51 110 124 174 212 22 180 60 27 144 173 42 74 72 95 178 4 98 11 49 125 242 69 134 142 88 78 172 205 166 106 179 29 52 44 129 14 8 183 214 187 140 2 131 196 201 231 175 47 154 48 198 195 158 33 204 54 23 163 85 234 34 159 243 119 137 208 238 68 61 185 153 102 28 235 132 152 156 145 232 101 5 108 36 25 77 84 136 97 233 93 170 122 75 45 222 6 105 57 176 83 239 100 12 128 197 86 229 89 241 147 21 188 107 30 43 150 64 162 91 80 79 109 143 184 117 58 41 192 236 190 127 90 104 20 70 59 218 130 103 50 160 149 126 62 123 37 224 66 17 71 38 26 35 65 55 16 148 53 40 165 10 203 207 181 15 63 32 138 24 112 120 121 81 99 113 206 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.11 10 -0.15 11 0.09 12 -0.15 13 0.09 14 -0.14 15 0.47 16 0.63 17 -0.15 18 -0.15 19 0.11 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.03 6 0.08 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 6 11 17 18 21 22 25 rings 6 13 19 20 23 24 26 rings 6 5 6 7 8 10 12 rings 26 0 0 0 1 0 1 0 1 1