5281954 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 20 6 7 13 20 9 29 8 6 8 9 10 11 12 12 14 13 21 15 16 22 14 23 17 24 18 25 19 26 19 27 28 30 31 32 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 31 32 0.3418 -4.1587 -3.3297 -0.8132 -1.4561 -0.9925 1.2676 -0.4772 -2.8273 -1.9001 2.6726 0.946 -3.2706 -3.733 3.6685 3.0129 4.9959 4.3403 5.3318 -3.6191 -1.4816 1.6705 -4.8024 3.4454 2.2629 5.7676 4.6026 6.3652 -2.6114 -3.0454 -3.0399 -4.4655 -0.6586 -2.168 2.5033 3.2443 0.9731 -0.34 0.3729 2.0695 1.2386 -1.3982 -0.0811 1.6747 -1.1373 0.1782 0.7289 -1.3225 0.3003 -1.7511 -0.9396 -3.4874 -2.3983 2.4781 0.3754 1.6912 -1.9723 0.9295 -2.7158 -1.2737 3.1536 -3.7281 -3.6455 -4.1812 -0.0313 -0.1148 0.103 0.1494 0.0377 -0.0215 0.012 0.093 0.0458 -0.0728 0.0027 0.0774 -0.0652 -0.0061 -0.5488 0.546 -0.5572 0.5378 -0.0139 -0.1732 -0.1172 0.1391 -0.0003 -1.0017 0.9903 -0.9911 0.9623 -0.021 0.1326 0.7282 -1.0893 -0.2074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005098A200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335138669992076939 10319926 262 18198319799125730002 10369192 42 16984031479460293120 10411042 1 18267304420866598951 10616163 171 18411982425493388222 10906281 52 18200042742104033949 11045515 52 18113334232271017613 11046707 91 18413107268579267426 12107183 9 17686897224877786522 12236239 1 17967255269161713804 12403814 3 17676773059100758133 12553582 1 18268701882485734687 13140716 1 18343021103354162793 13167823 11 18335139778489596426 13288520 33 18412829079458331614 13760787 19 18261676978373222634 138480 1 15817064271721708113 14576447 43 18335138752097849342 14790565 3 17979923700725756089 15042514 8 18411422774232534113 15196674 1 18410012130931758932 15250474 111 18261946354649503386 15352361 1 18338796822466422175 17492 89 18337673019042105922 17804303 29 18272088313985057921 18681886 176 18410856578022451634 19141452 34 18337675209031743605 200 152 18259704510421556794 20281475 54 18408602569651324168 20291156 8 18338796818134226319 21267235 1 18409457985207815178 221490 88 18047193230713996131 22950370 63 18338523035428339435 2297311 6 18272381849667545484 23366157 5 18115304630534132636 23402539 116 18410570661158072156 23557571 272 18202009797874524556 23559900 14 18341888546849196488 238078 22 18411987974453653232 3004659 81 18114176441430378542 335352 9 18266458706939772461 3421961 26 18051976119390616323 4214541 1 18409730621405379892 465052 167 18198912602632434375 474 4 17386301986285126428 5104073 3 18341891883795887776 54173680 148 18411417302386397577 559249 180 18190174590489432018 573450 72 18335413531067363562 633830 44 16588314843262003220 67856867 119 18333448764540893228 77779 3 18409450267647229062 7970288 3 18268706289054160975 8863177 126 17609507373466866595 9709674 26 18198627640252646358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 10.02 3.1 0.67 7.79 0.19 0 5.34 0.55 -3.71 -0.11 0.27 0.04 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.16 10 -0.15 11 0.03 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 4 -0.57 5 0.09 6 0.08 7 0.05 8 0.47 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 7 8 12 rings 6 11 15 16 17 18 19 rings 6 5 6 9 10 13 14 rings 20 0 0 0 0 0 0 0 1 5