9570225 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 36 37 38 39 8 8 8 7 7 6 6 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 1 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 15 22 19 23 12 5 11 28 8 7 8 9 10 13 12 16 24 14 25 15 18 14 17 26 27 20 17 29 31 19 30 21 21 32 33 34 35 36 37 38 39 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 -1 4 8 12 6 2 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 36 37 38 39 2.7137 3.8209 -0.4986 0.6227 -0.3645 -2.7842 -3.9527 -1.517 -2.8379 -3.9347 1.9423 -1.537 -5.1649 -2.821 2.9722 -4.0519 -5.2132 2.2351 3.5425 4.2796 4.5648 2.8052 5.1785 -1.9432 -4.8721 -6.0844 -2.8317 0.5132 -4.0896 1.4613 -6.1564 5.0803 5.6012 3.8414 2.4817 2.158 5.5251 5.8334 5.2174 2.5644 -2.8217 2.298 0.705 -0.1995 -0.526 0.1038 0.2396 -1.8442 1.4809 0.2931 1.6549 -0.601 2.2161 1.2296 -2.533 -1.9137 -1.0708 -1.4934 0.8071 -0.5545 3.1489 -3.1836 -2.3466 1.9114 -0.1363 3.2336 1.6416 -3.5555 -1.8279 -2.452 1.5337 -0.813 3.1276 4.191 2.6297 -2.8059 -2.8788 -4.2767 0.1113 -0.2928 -0.4072 0.3971 0.5341 0.1779 -0.28 0.1468 0.6473 -0.7777 0.1535 -0.3745 -0.2604 -0.8284 0.0143 0.6605 0.208 0.0495 -0.1911 -0.2264 -0.3291 1.4088 -0.5412 1.0048 -1.1169 -0.6094 -1.201 0.7702 1.0253 0.1518 0.2194 -0.3356 -0.5171 1.7609 1.3381 2.1226 -1.5091 0.2822 -0.5924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009207B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.6365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18408886230851154855 10693767 8 18198042881110073639 11405975 8 18342177743723476889 11552529 35 17916587695127986891 12107183 9 17984154673087271137 12403259 226 18410290272824184268 12623949 98 18128272244754548639 12916754 54 18412266125299548889 13533116 47 18343022228914766267 13544653 18 18339647853551653449 13583140 156 18342733044023516076 13955234 65 18129378366505239664 14866123 147 17909552753155685025 14910302 57 18187356593420737629 15196674 1 18409167684067867679 15352361 1 18409450275683490151 15927050 60 16173984072555120709 15961568 22 17460030906073777092 17492 89 18409449189152047542 17844677 252 18341901813607547953 1813 80 17023178396776093517 200 152 18059855064779860265 20645477 70 18410855464761141954 20693207 138 18335138669981547357 21033650 10 16733262339964782981 21065198 57 18411418410345658533 21065201 7 18113893845039643577 21267235 1 18335146418492990963 21279426 13 18261946372224147549 221357 26 18409729538788843199 221490 88 18410577284161146618 22182313 1 18263627602190488013 22393880 68 18114456756322788102 23379529 103 18340775836286208382 23557571 272 18040430031696636021 23559900 14 18408879620595630548 2871803 45 18260545636563831835 3004659 81 18187647956003565486 335352 9 18266177219510631181 3421961 26 18341612642054457800 4073 2 18260553358872676379 4214541 1 18408603639193158925 4280585 95 17474108701011458806 44062 13 18265052435836453327 5104073 3 18341328911898209472 5281201 14 18409169904671480852 59755656 215 18339645654771289812 621550 34 18196363951589930872 6433294 58 18411139125808069742 6823239 73 18339354163835997258 7399639 24 18195797699007105952 9709674 26 18408041822879177091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 12.14 3.58 0.85 0.37 0.24 0.1 7.28 -1.14 -2.54 0.24 0.01 -0.27 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 974.973 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 3 11 19 10 20 15 6 9 8 5 22 13 16 7 18 4 14 17 12 2 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.36 10 -0.18 11 0.1 12 0.56 13 -0.15 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.46 5 -0.49 6 0.09 7 0.03 8 0.36 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 11 15 18 19 20 21 rings 6 6 7 8 10 12 14 rings 6 6 7 9 13 16 17 rings 23 0 0 0 1 1 0 0 1 1