90766 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 13 12 13 3 9 20 4 6 14 5 15 16 7 8 17 18 19 10 21 11 22 23 24 25 12 26 12 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 2 4 6 14 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 -3.8257 3.9359 2.5611 1.5994 0.1475 2.5012 -0.4034 -0.6064 4.8575 -1.7448 -1.9478 -2.517 -4.5575 2.2825 1.8681 1.7186 3.1211 2.8066 1.4912 3.9864 0.1861 -0.1702 5.8164 5.0783 4.5136 -2.183 -2.4894 -4.1509 -5.5788 -4.6259 -0.3837 0.3924 0.183 0.236 0.0703 -1.1535 -1.2003 1.1921 0.4091 -1.3534 1.039 -0.2338 0.8028 0.9836 -0.5362 1.191 -1.1699 -1.9865 -1.3639 1.2877 -2.0791 2.1866 0.8155 -0.595 1.0484 -2.3473 1.9505 1.3111 0.4974 1.4673 0.4 -0.2811 0.1825 -1.0188 -0.6389 0.9221 -0.6023 -0.3341 0.8426 -0.2516 0.0167 0.0581 0.7047 0.8811 -1.7535 -1.5493 1.824 0.2787 1.2855 -0.7673 -0.8476 -0.3615 0.5018 1.2166 1.6626 -0.2226 0.2457 1.5857 0.9549 -0.1632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001628E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 15698005132581684036 11132069 177 18343306967792308781 11401426 45 18341892992076843021 12119455 92 16845573093218238685 12251169 10 18409729573217172820 124424 183 17748826328575675413 12500047 106 17060615628981820278 12507560 40 18262232201728003268 13214271 11 17561080336759898933 13675066 3 18040719151656838185 13690532 89 10015591596897231740 14252887 29 17168145607315347266 14445660 50 18411699919713476730 14943859 89 16272207496359371014 15219456 202 17846224310773817390 15375462 189 18113892775925070392 15775835 57 18413670210053725522 16945 1 18412554206104765991 17846911 113 18202566163764530049 18186145 218 12391504265708458611 187816 3 9871749096194733157 19050596 39 18261390087643296264 200 152 14345790548254586588 20300324 65 7925915889102586199 20510252 161 18201441316008923049 20645464 45 17775288282741090383 20653085 51 14045445787163206458 21293036 1 9655574097941004655 22445834 79 18114456786598400026 22485316 2 14562527396796959032 22926399 37 14261351375061251314 23402539 116 18130781266038092949 23402655 69 12031517557547142555 23463225 33 18260552203647623927 23559900 14 18130243583456324326 26918003 58 17095242527305813817 2748010 2 18050581638172744877 42 15 17967816037282207304 449060 50 18411134745230811724 53655031 270 18260830392784448930 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 8.27 1.27 0.94 2.49 0.2 -0.01 -1.69 -3.13 -0.42 0 0.33 0.03 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 515.633 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 9 25 16 26 12 2 24 10 6 13 11 14 3 18 15 23 5 4 20 8 19 22 7 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.28 2 -0.9 20 0.36 21 0.15 22 0.15 26 0.15 27 0.15 3 0.27 4 0.14 5 -0.14 7 -0.15 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 5 7 8 10 11 12 rings 13 1 0 1 0 0 0 0 1 1