67694504 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 48 49 16 8 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 20 20 21 21 22 22 23 24 25 25 27 27 28 28 29 19 26 13 18 15 20 16 19 26 9 13 16 10 26 41 11 30 31 12 19 32 15 33 34 14 35 36 37 38 21 22 39 40 17 18 25 27 23 24 23 42 24 43 44 45 28 46 29 47 29 48 49 1 1 1 1 1 1 2 2 2 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 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 10 8 12 19 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 42 43 44 45 46 47 48 49 -5.9455 3.8998 1.7451 2.0318 -5.6242 -4.5986 3.7401 -3.5868 4.1504 -3.7483 3.9806 -3.6308 4.6171 -2.2126 2.534 2.7063 2.4287 3.0312 -5.1197 0.441 -1.5317 -1.5664 -0.2049 -0.2397 1.5287 -4.5986 2.7171 1.2328 1.8226 5.2028 3.5866 -3.0062 4.3302 4.6069 -4.1773 -4.1197 5.1626 5.3473 2.4761 2.2026 -2.7129 -2.0226 -2.0877 0.3214 0.2162 1.0455 3.1689 0.5339 1.5824 1.4969 1.5552 -3.207 -0.3588 -0.0966 2.2883 -0.3223 0.7605 -1.7028 -0.0063 -2.546 -1.5053 0.5396 -1.9548 -2.6154 0.2309 1.65 2.2368 0.352 -2.7951 -2.3732 -1.9563 -2.7934 -2.3765 2.3837 1.5823 3.5479 3.7029 4.2826 -1.6971 -2.1472 0.3552 -3.5608 -2.1675 -1.7844 -2.0715 -0.0467 1.0026 -3.2433 -1.6017 0.7248 -2.3739 -1.6409 -3.1167 -2.3915 1.9463 4.0053 4.2771 5.3066 0.1442 1.2253 0.2545 -1.8413 -1.9167 2.2539 -0.2564 0.8276 -0.4524 -0.3857 0.8043 -0.1213 0.5197 -0.0225 1.2783 -1.0038 -0.6968 0.4174 -0.8973 0.1634 -1.1659 1.2136 -1.0729 1.3067 -1.4745 1.2562 0.7743 -1.128 -0.0039 -0.7602 -1.2799 -1.1066 0.5773 1.619 0.7902 -0.9258 1.2637 -0.156 2.1748 1.5358 1.3431 -2.1355 2.1136 -1.9668 2.2923 -2.3437 1.6502 -1.7295 0.2669 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408EFA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.1155 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18266446776126954498 11059048 146 17903376023026775364 12156800 1 17176270843689236256 12633257 1 18189320424657972732 12788726 201 18046068160363881218 12925494 130 18335983091524125105 12978246 48 18266464389429086897 13583140 156 18113344124102985035 14251764 38 18269278022568032381 14466204 15 18335413595639448898 15001296 14 18410853270212228193 15475509 84 17683510754839704506 16112460 7 18409729607920406672 16992727 255 17898032341678216204 20567600 299 18412266120672259026 20715895 44 18272088279909993647 21033648 144 18334850615579442215 21315763 76 18335406959872824239 21475661 188 18261669371728107422 21716022 299 14619122404601567455 21860390 5 18341336591310771270 22122407 14 18120380861503680769 245318 6 18261683687175793893 437795 70 17699035919026311070 474 4 18336829685033381579 5081480 168 17342141127677616094 513532 50 18130793322180487982 550186 83 17603851292068405824 5895379 119 17845377652292074563 6328613 192 18265058118964688828 6609424 69 16468739461922903609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.35 11.54 5.37 1.59 13.89 2.36 -0.03 4.58 -0.99 -4.22 -0.56 0.84 0.24 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 183 202 178 5 207 141 223 30 68 139 101 125 216 83 236 146 33 208 213 218 38 155 2 182 242 181 89 76 193 19 111 64 98 149 102 4 41 240 232 201 95 212 165 154 187 237 119 205 28 40 112 211 27 229 140 129 192 8 124 198 170 69 92 106 152 132 25 26 158 6 39 34 215 11 159 110 157 222 77 135 162 42 134 46 53 209 88 231 219 67 130 47 197 163 177 118 103 94 97 220 190 191 117 123 85 7 188 75 235 179 16 79 230 12 72 63 109 113 150 180 104 185 18 196 171 210 15 122 23 161 186 174 48 73 93 225 14 17 142 147 184 43 156 60 55 52 226 82 51 96 138 241 80 105 221 107 227 160 54 214 200 100 87 127 228 148 133 175 195 217 128 137 70 66 239 114 233 29 50 71 10 199 194 189 49 58 143 120 44 62 151 32 24 168 22 84 131 57 20 238 45 145 173 36 81 126 121 144 56 3 91 116 78 59 224 164 166 99 35 206 21 176 31 9 65 172 234 169 13 37 136 90 108 115 204 167 86 153 74 61 203 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.36 12 0.14 13 0.58 14 -0.14 15 0.28 16 0.54 17 0.09 18 0.08 19 0.65 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.77 27 -0.15 28 -0.15 29 -0.15 3 -0.36 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 10 19 26 rings 6 14 20 21 22 23 24 rings 6 17 18 25 27 28 29 rings 6 2 7 13 16 17 18 rings 29 1 0 1 0 0 0 0 1 4