43518587 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 17 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 16 16 17 18 18 19 17 15 5 6 8 11 20 9 10 12 26 27 9 13 10 12 15 16 14 14 21 22 17 18 23 19 19 24 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 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 -5.6004 -2.8215 3.4786 -0.5122 2.1147 4.1874 4.6975 0.7727 1.9551 3.2727 -1.7844 3.4507 0.9733 2.2564 -2.9295 -1.8924 -4.1827 -3.1456 -4.2907 -0.5122 0.1204 2.3056 -1.0194 -3.2302 -5.2604 4.7913 5.5286 -0.7667 -1.7022 -2.1779 -0.6047 -2.0024 -1.0347 1.8296 -0.0512 -0.7445 -0.1294 -0.0474 1.1991 1.2746 1.8736 -0.6194 1.0782 -0.066 1.6319 1.0597 -1.6175 1.8878 2.9071 1.5322 2.5056 1.5015 2.6061 1.3011 -0.7999 -1.1676 0.7264 -0.0945 0.5667 0.3993 -0.5112 -0.1809 0.137 0.0307 0.1719 -0.3972 -0.6061 -0.7098 -0.3822 0.9886 -0.1195 1.2512 0.6972 -0.0029 -0.895 -1.0531 1.4496 1.8907 0.9115 -1.1539 -0.2767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.5979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272086080981683675 10616163 171 18271810176293349751 10912923 1 18343586226808500945 11471102 20 18259704510453205388 11578080 2 18125690505395188649 12107183 9 17763748693596386393 12236239 1 18342739610991399541 12553582 1 17971748870591243858 12670546 56 18343580741797984809 12788726 201 17918000486123134153 13167823 11 18413108346827276143 13533116 47 18411696591240682883 14251717 144 18333730217372536090 14386348 63 16298389058639540985 14739800 52 17846203510812082608 14790565 3 17971488531412646564 15196674 1 18410013213010569765 15375358 24 16587742057627622337 15442244 35 18265899055695015176 15536298 74 18412267224906225928 15669948 3 17917709128152498639 17349148 13 18131628972301971103 17492 89 18341899558781957207 17834072 33 18411418423093144151 1813 80 18118131264691733158 18186145 218 17312824861682673986 18681886 176 17917711331655357044 19050596 39 18413390921109659169 200 152 18412541029266459893 20279233 1 16298386872495958177 20511986 3 18341314648296247737 20612939 158 18187368735857727172 20645477 70 18114175320106271694 20715895 44 17837212576525092537 21065198 48 18413110541518615289 21267235 1 18411990138969646239 2255824 54 18333739017913428462 22646028 1 18341892983064882569 23048698 100 18407478855782569545 23402539 116 17917702488544535181 23402655 69 18410576197059868676 23557571 272 16343716434380245601 23559900 14 18335418010311947953 23598291 2 18340210682765929503 29717793 49 18201999898143686583 312423 11 18340499897490056771 34797466 226 16701746063584467600 3545911 37 18334579091783161773 474 4 18115592680931284508 5104073 3 18411141324893908713 573450 72 18130786720656991321 602551 16 16200141149183369295 67856867 119 18341323491744751696 77492 1 18342740710503020809 8272917 22 18334017194202203742 9709674 26 18341902852937288711 9981440 41 17617371131561419696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.81 10.62 2.01 0.98 4.04 0.15 0.05 0.24 -0.83 -1.43 0.14 0.52 -0.1 -2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 26 25 8 2 21 22 3 13 19 9 4 14 20 10 16 11 15 12 18 17 6 23 5 29 28 27 30 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.1 12 0.1 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.19 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 0.24 4 -0.6 5 -0.41 6 -0.41 7 -0.9 8 0.1 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 3 5 6 9 10 rings 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 6