219926 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 16 8 8 8 8 7 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 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 9 13 31 32 10 17 28 8 9 12 11 13 15 11 14 23 14 24 16 25 16 26 27 18 19 20 29 21 30 22 33 22 34 35 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 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 31 32 33 34 35 -4.3819 -0.1258 -4.5234 -5.5926 -3.9411 2.3086 -1.7192 -0.7093 -3.0551 0.9621 0.6266 -1.3633 -1.0648 -0.031 -3.3903 -2.3971 3.5256 4.6756 3.5851 5.8813 4.7909 5.9389 1.4033 -2.0782 0.2182 -4.4137 -2.675 2.4225 4.6436 2.7126 -0.5621 -4.7462 6.7753 4.8373 6.878 -0.8733 3.1468 -1.6575 -0.093 -1.8236 -1.3506 -0.1587 0.8143 0.2545 -0.9519 0.4011 -1.5162 2.1719 -1.9088 1.6078 2.5646 -0.7246 -0.9913 0.1633 -0.3721 0.7825 0.5148 1.1437 -2.3241 -2.9664 1.9577 3.6145 -2.2695 -1.68 0.3739 4.016 -1.0906 -0.5805 1.4692 0.996 -0.32 0.4728 1.1042 -0.5048 -1.3245 0.4453 0.0477 0.2375 -0.0829 0.3129 0.3682 -0.006 0.2908 0.1258 -0.027 0.1595 0.1132 0.8583 -0.9623 0.529 -1.2918 -0.5459 0.5386 -0.0991 0.0904 -0.1211 0.2015 0.8641 1.6987 -1.5747 0.482 1.8797 1.1094 -2.1319 -0.8032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00035B1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17967813829859356698 10498660 4 18339925905334252380 10670039 82 18335997372306111500 10730089 173 18411984650597125286 10906281 52 18268999696430058133 11405975 8 8502360131963401670 12107183 9 17540807301197028002 12166972 35 17749392585485253004 12236239 1 18040433283171397754 12390115 104 17987530212228538049 12403814 3 17603866667623641940 12553582 1 18341321284558887687 12596602 18 17530684333731433130 12788726 201 18411422795549186816 12916748 109 18410299107809269390 13533116 47 18261386725074683770 13862211 1 18412541041698051327 14739800 52 18338788040508665552 14767858 380 18335977657631074511 14787075 74 18259987101815724427 14790565 3 18411707556292449441 15196674 1 18337673010351015626 15927050 60 17548703331776524332 16087824 20 18268707222591547261 17349148 13 18041001726340452874 17492 89 18265333902708987266 17980427 23 18114473279325655709 19427546 62 17258501042172924969 200 152 18259983777563511690 20300324 65 18341613698347484528 20511986 3 18114166541588536868 20715895 44 17683232569423152196 21029758 27 18409169947985027041 21033648 29 14273738490788219468 21033650 10 18125748741436198204 21065198 48 18187645757206650306 21236236 1 18341050731398797553 21267235 1 18410862070125268787 22182313 1 18197190694361296889 2297311 6 18273222984462876428 23352939 185 18202568401215898480 23402539 116 18413383241729460358 23557571 272 18059863844030480636 23559900 14 18269265923376563136 329604 57 18334017223924057243 335352 9 18413101772107987733 34797466 226 17703795851303550716 34934 24 18265609880390471577 350125 39 18410856551551580201 4325135 7 18410573976878118942 4340502 62 16443070469486782355 474 4 17458352953098364636 474229 33 18410013234295625682 5104073 3 18339078169037005706 5486654 2 18410294722199410279 7495541 125 18060694005606285936 9709674 26 18339088090427646566 9981440 41 18261676982610824546 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 12.57 2.42 0.94 10.03 1.37 -0.15 -1.96 -1.7 -2.2 0.29 0.34 -0.12 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 8 10 11 6 12 9 7 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 1.49 10 0.1 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 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 0.15 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.45 32 0.5 33 0.15 34 0.15 35 0.15 4 -0.65 5 -0.65 6 -0.6 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 17 18 19 20 21 22 rings 6 7 8 10 11 12 14 rings 6 7 8 9 13 15 16 rings 22 0 0 0 0 0 0 0 1 5