1103487 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 24 25 27 27 27 10 22 23 27 21 26 6 21 43 26 44 8 9 15 13 16 10 28 14 12 17 18 21 29 30 14 31 32 19 33 20 34 24 35 25 36 20 37 38 26 39 40 24 25 41 42 45 46 47 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 47 2.4743 -8.1949 -3.0721 0.2054 -1.8235 -0.6597 6.1295 6.4766 4.7769 3.7805 -5.2532 -4.1828 5.4607 4.1219 7.1453 7.8293 -6.2327 -5.2456 8.4841 8.8255 -2.9817 1.5061 -7.2276 -7.2249 -6.238 0.2968 -9.1763 4.493 -3.8963 -4.5665 5.7054 3.3799 6.9016 8.1193 -6.238 -4.4781 9.26 9.868 1.1836 1.9017 -7.9626 -6.2345 -1.7718 -0.5473 -8.7276 -9.7682 -9.8662 0.6831 1.7104 -2.0938 0.9161 -0.9641 -1.0668 0.6926 -0.3717 1.0349 0.3384 -0.4927 -1.2946 -1.062 -0.7081 1.3828 -0.7139 -1.1491 0.891 1.0294 -0.0169 -1.5083 -0.3558 0.9849 -0.4064 1.6336 -0.0771 0.9842 1.8507 -0.8029 -2.2813 -1.8793 -1.2569 2.204 -1.5284 -2.2324 1.4055 1.5714 -0.2915 -0.4113 -1.3265 -0.9736 2.7172 -0.4939 -1.8849 0.4388 0.3317 1.7181 -0.19 -1.084 -0.4692 1.2545 1.1278 0.4087 0.1702 -0.6956 0.3298 -0.3548 0.8141 1.5054 -1.3766 -1.2064 0.8516 -0.8553 0.0821 0.9194 0.6811 -0.1708 0.6085 -0.3281 -0.4591 -0.5578 0.2794 0.5376 -1.8224 0.9923 2.443 1.7932 -2.0519 -1.7788 1.5225 -1.5158 -0.0014 1.4907 1.2137 -0.3031 -1.374 -0.0006 -1.1151 0.3593 2.0256 -0.1815 -2.6597 -1.1716 -2.2519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0010D67F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.9215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.25 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 16558745724833379712 10299344 5 14562530708459519514 10533779 1 17315061183701257477 10666366 153 18341905074115226638 10670039 82 18412544276642109297 10835480 77 18130508630204382280 10951579 204 18044671814571229964 11135609 99 12822999963799639269 11181472 205 17240769441715927420 11315181 36 17060344037331480123 11719270 70 17704077287799863206 11724838 91 15195289725134192976 12082328 90 17060343998787303569 12089408 11 16443066123396596482 12758862 11 18343301491624760473 12838862 33 18059849567902476154 13885169 127 18412547617155480754 13914758 101 18334860515473433928 14150023 24 17022899039123723971 14294032 229 17241323551815018012 14344974 52 18412259567749618709 14429380 56 17203325641930627488 14444916 359 11241968165952109353 14729087 3 18334576845689287393 14856354 85 15792018921839243643 15142383 8 18261112980922515388 15183329 4 18186805772470823187 15350500 55 16950835909473753205 15419008 91 18339353171392817496 15461852 350 17561364015133888919 1577012 14 17967807242028234955 15979999 66 16630521838940780769 17093844 174 18261678155437277643 1818759 1 12751237025982276885 20105231 36 11097852982629929096 20238998 120 18412829105572072736 21095086 128 12679189297874643748 21150785 3 15913610570700254737 21792965 106 17823971230726369325 22224240 67 14692574312906600678 23389318 12 15985101929351337232 306946 40 18342444972547264224 3552219 110 12107788480074858006 4073 2 18337115691448606882 4874694 18 18131911568561318174 54039377 194 13614513087774067637 59682541 35 9727628406112686559 5969126 39 16200439035494102729 6009941 240 18187089472488805651 636775 8 13254791370114557373 9953998 17 8142087568396049615 999808 66 10665229259076436793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.21 33.6 1.62 1.3 2.42 0.03 -0.16 -10.04 -8.83 1.63 0.05 1.35 0.02 2.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 206 247 207 168 64 125 186 7 233 138 216 197 215 244 228 16 231 96 6 190 153 192 104 204 46 121 175 119 22 217 24 89 219 238 178 80 210 250 4 200 111 243 225 212 157 75 208 27 201 235 47 239 155 162 137 145 8 41 249 185 95 167 211 187 12 127 234 20 141 232 220 93 140 214 15 54 195 39 81 236 170 129 246 43 169 166 241 189 60 77 59 105 108 229 91 213 252 71 123 173 196 136 116 3 103 61 26 58 226 245 66 164 34 135 38 113 131 101 107 118 248 52 149 124 133 76 222 2 68 85 112 171 156 148 88 94 11 28 29 177 132 227 30 48 32 63 115 99 139 92 100 147 205 191 180 82 158 57 13 198 146 5 194 150 151 65 143 183 242 110 144 78 73 87 49 209 79 202 240 176 154 35 53 44 184 117 31 14 159 45 203 199 221 56 223 224 98 25 84 142 62 74 36 69 109 128 165 70 161 114 237 51 97 102 126 55 9 122 83 37 172 130 19 218 251 106 152 160 72 163 18 182 10 120 174 86 33 134 23 42 188 179 17 193 230 50 90 21 40 67 181 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 0.08 11 -0.14 12 0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.57 22 0.34 23 0.08 24 -0.15 25 -0.15 26 0.57 27 0.28 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.43 6 -0.43 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 11 17 18 23 24 25 rings 6 7 8 15 16 19 20 rings 6 7 8 9 10 13 14 rings 27 0 0 0 0 0 0 0 1 4