71932 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 8 8 7 7 7 7 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 2 -1 3 1 1 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 4 14 18 4 7 11 14 18 18 19 37 8 10 25 9 26 27 12 13 28 29 30 14 31 15 32 16 33 17 34 17 35 36 20 21 22 38 23 39 24 40 24 41 42 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 3 8 10 25 3 1 5 -1 14 18 2 6 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 0.3788 -0.8545 1.8979 1.7101 -1.3924 -2.8914 3.1928 4.3331 4.1019 3.4951 0.8499 4.5582 3.4288 -0.1243 4.3417 3.2124 3.6688 -1.6288 -4.1446 -5.139 -4.3824 -6.3762 -5.6196 -6.6164 3.1095 5.2807 4.4747 4.4147 3.6164 2.6764 0.843 5.0816 3.0787 4.6965 2.6908 3.5004 -2.9306 -4.9639 -3.6482 -7.1525 -5.8104 -7.5803 -1.5786 1.5954 -1.6716 -1.9764 -0.596 1.2418 -1.9293 -1.1335 0.3399 -3.4269 -1.1137 1.1225 0.9353 -1.0581 2.5005 2.3134 3.0958 0.6705 0.6725 1.4607 -0.6754 0.8987 -1.2373 -0.4501 -1.5835 -1.3518 -1.4842 -3.6209 -3.8407 -3.9687 -0.8046 0.6704 0.3451 3.1098 2.7774 4.1687 2.253 2.5128 -1.3119 1.5115 -2.2855 -0.8872 1.3756 0.7472 -0.0974 1.1529 0.1428 0.3719 -0.7505 -0.0749 -0.0679 -0.7983 -0.7492 -1.1286 0.9991 0.2107 -1.1224 1.0052 -0.0555 0.4205 0.0516 -0.5247 0.3134 -0.84 -0.0023 -0.579 -1.7907 -0.5851 0.9561 -1.3595 0.2083 -1.2834 -1.7822 -1.9668 1.8408 -1.9485 1.8372 -0.0505 0.4761 -0.7339 0.7957 -1.2888 0.209 -0.8227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000118FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18336540539566580421 11408170 132 18340473480107023741 11595378 159 15213573451814887941 12422481 6 11098119068769862489 12730499 353 18340777030281458474 13533116 47 18342460326448107533 1361 2 18263362666943313453 14251758 9 8718835284296222075 14528608 73 18410291428217625773 14931854 50 18270980006860885260 15961568 22 17967253121631327980 17844677 252 18270404880452905623 17959699 21 18408321090421805271 1813 80 14045739322613839323 18681886 176 18269550542623106618 21315763 129 18335979766354443365 22149856 69 18201729474735390603 22393880 68 18116146676172935607 23522609 53 17702967889210015705 23559900 14 18341046303108648091 239999 70 18340204102871406830 255183 451 17914624847808476758 34797466 226 18272095993840114735 4325135 7 18413107269017163135 44317340 157 18411700959559864029 474 4 18334297586894615336 484989 97 18340218487091466514 5283173 99 18261669265092533253 5312625 73 18412263965004825907 53794403 172 18043539514968203244 6669772 16 17557972115988490224 7495541 125 17489296456582378267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.25 15.23 3.21 1.07 23.07 0.28 0.03 -3.59 -4.04 -5.33 -0.34 -0.66 -0.07 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.628 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 150 134 62 201 105 35 219 195 106 161 95 155 10 172 200 27 97 50 115 110 18 217 181 64 63 70 46 86 184 66 83 164 85 136 129 175 39 61 127 147 118 135 168 153 28 13 65 180 72 114 81 94 192 40 109 24 146 206 123 158 165 29 197 67 69 55 20 116 128 204 49 167 194 137 103 58 224 96 130 220 122 59 149 25 91 148 12 3 57 222 119 162 205 210 54 193 117 52 84 223 156 163 99 89 15 102 48 88 53 47 30 82 198 8 189 209 90 121 75 132 169 191 157 182 178 14 19 111 126 203 207 138 216 11 7 36 41 93 71 76 225 221 208 154 143 213 6 21 151 100 92 139 202 5 133 171 31 142 218 45 196 56 33 176 68 104 80 125 107 177 77 187 211 101 173 44 74 190 78 188 141 9 186 22 4 174 79 145 112 215 34 17 185 113 51 144 87 159 212 183 131 23 152 120 140 124 43 179 42 170 160 37 166 26 32 73 214 98 60 2 108 38 199 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.02 11 0.18 12 -0.15 13 -0.15 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.36 19 0.1 2 -0.86 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.11 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 5 -0.58 6 -0.55 7 0.51 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 6 donor 3 5 6 18 cation 5 1 3 4 11 14 rings 6 19 20 21 22 23 24 rings 6 9 12 13 15 16 17 rings 24 1 0 1 1 0 1 0 1 2