2826731 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 16 8 7 7 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 18 11 1 1 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 6 7 16 30 6 8 11 18 26 6 9 10 8 12 13 14 19 15 20 14 15 16 21 17 22 23 24 17 25 27 28 29 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 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 0.9403 6.0684 0.7724 -5.5745 -1.3788 0.0638 2.4158 2.1234 -2.1157 -2.0333 -4.1654 3.7369 3.193 -3.5094 -3.4272 4.7768 4.5106 -6.3971 -1.627 -1.5206 3.9404 2.9964 -4.0556 -3.9269 5.3282 -5.9879 -6.1087 -6.357 -7.4408 6.0737 -1.5234 -0.6178 1.0357 -0.2733 -0.1164 -0.0625 -0.6373 0.7222 1.0294 -1.3141 -0.2203 -1.1112 1.6378 0.9775 -1.3662 -0.1842 1.173 0.851 1.9731 -2.2338 -2.1723 2.7002 1.8843 -2.304 1.8849 -1.196 1.2972 1.6163 0.5312 -1.5849 0.1711 0.0447 -0.103 0.0688 0.0327 0.0189 0.0676 -0.0768 0.3291 -0.2518 0.0563 0.111 -0.1812 0.341 -0.24 0.0055 -0.1389 -0.255 0.5588 -0.5165 0.2238 -0.2943 0.5842 -0.4694 -0.2201 -0.0207 -1.2126 0.5265 -0.3405 0.1486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B21EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.0645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17775560949061831601 11315181 36 18060705008647892456 11471102 20 18408604777623203972 12107183 9 17691127037076580291 12236239 1 18412825802445718487 12403259 415 18186791491852724940 13167372 99 18341052904842556233 13167823 11 18412262861003344318 13533116 47 14476972138282543926 14341114 176 18336271209876154649 15196674 1 18338517550786543015 15536298 74 18341895212363827792 17834072 33 18341331170987650967 17834072 8 18413111649878478326 18186145 218 17968087655646681166 18522853 276 18343021090294882049 19489759 90 15913332381922236323 200 152 18201717362542148907 20279233 1 15410899577914856302 20612939 158 18259992595601102988 20645477 70 18412264995713100750 21267235 1 18411145731208658571 23402539 116 18201995543310624877 23402655 69 18412262852212702927 23559900 14 18271519904980673008 26918003 58 18259706713739727947 29717793 49 17988647380619543268 300161 21 18342170094059401881 3004659 81 18408604751842824712 335352 9 18410573989493995590 34797466 226 16988288672086302668 350125 39 18409729543089410029 351380 180 18411418431561707352 3545911 37 18411138030332095447 4073 2 17895199955767556698 4214541 1 18411419501235605737 42788 4 18409449189431005225 4340502 62 17240487988082301683 474 4 17968663820935072828 4990 188 18130797754554581878 5104073 3 18338799021468209371 542803 24 16080806706882195741 59755656 215 18410014295263220454 59755656 520 17168142351793934475 633830 44 17749948976543499890 67856867 119 18268144434670178080 7495541 125 17060052713329855043 77779 3 18411420630727413666 8272917 22 18411420579283310526 9709674 26 18340777008632925438 9999458 23 17749391494758614758 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.45 13.35 1.56 0.64 4.84 0.03 0 -1.51 -0.45 -0.35 -0.03 0.07 0 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.37 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 3 -0.57 30 0.45 4 -0.87 5 0.05 6 0.33 7 0.04 8 0.23 9 -0.15 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 7 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 5 1 3 6 7 8 rings 6 5 9 10 11 14 15 rings 6 7 8 12 13 16 17 rings 18 0 0 0 0 0 0 1 1 8