67348892 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 40 17 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 22 23 17 11 12 6 7 11 12 22 32 8 12 24 9 14 13 25 26 10 15 11 27 28 18 19 16 29 17 30 17 31 20 33 21 34 23 35 23 36 37 38 39 40 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 4 8 12 24 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 31 32 33 34 35 36 37 38 39 40 4.7735 -0.0461 -1.2172 0.3251 0.1641 -0.8134 1.3026 -2.1417 2.2514 1.8893 0.5972 -0.6752 -2.5509 1.3977 3.3313 2.4857 3.4446 -3.3372 -2.1427 -3.7153 -2.5207 0.5052 -3.3072 -0.8131 -2.9401 -2.1386 2.6519 1.6859 0.6717 4.0646 2.5806 0.6017 -3.6595 -1.5313 -4.3269 -2.2028 0.5245 1.4989 -0.2201 -3.6013 -2.8456 1.883 3.5241 0.7544 3.0567 1.2096 -0.124 0.8652 -0.3484 0.4251 1.1336 2.7196 -0.5722 -0.7221 -1.1834 -1.5674 -1.7963 -0.9199 -1.5529 -2.2485 -2.8813 4.4199 -3.2292 0.7724 1.5015 1.0859 1.1695 -0.238 -0.5618 -1.3522 -2.0485 2.3179 -0.1657 -1.2954 -2.5195 -3.645 4.5102 4.6323 5.1204 -4.2636 -0.8589 2.4601 0.2527 0.4181 -1.5548 -0.3434 -0.0678 0.34 0.929 2.156 1.7401 -0.5022 0.1293 -1.3119 0.7099 -1.543 -0.5406 -0.9691 1.0332 -1.1636 0.8388 -1.8924 -0.2595 -1.3475 -0.0679 1.4135 2.399 3.0008 -2.0992 1.4919 -2.5139 -2.0973 -1.682 1.8938 -2.0192 1.5426 -2.981 -1.4906 -1.4716 -0.411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0403A99C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.9077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17475804143203020544 11421498 54 17333689418334244131 11488393 25 17467088761332118850 11582403 64 15678486486032937784 12363563 72 18410854408109854167 12553582 1 18333452027898425899 12633257 1 17560814177521021675 12788726 201 17970062232126660974 13631057 29 18342181012653161534 13681431 1 18191303982035835701 13965767 371 11959194985370694675 14022347 108 18187917370616650723 14863182 85 17549814929521119691 15163728 17 15794541334388251621 15463212 79 17826801326442798850 16752209 62 17969488313333174501 17357779 13 18201141209411282935 1813 80 18408890663209619931 20600515 1 18044625742372544705 21452121 199 18338234997767584471 23114952 82 17899970836116309919 23557571 272 18336531760120644640 23559900 14 18339069488417534615 23598288 3 17535787059558027517 26353 1 18113894987522225717 298252 57 17176596251749630544 3060560 45 17111281374346325253 404807 78 15305034561219771071 4280585 95 18334002917947260850 5262128 65 18190176982875821795 531348 171 17467370928506101902 57527306 92 16880498972854030557 6438718 38 16956212374745793340 81228 2 18337668612183451673 8809292 202 18057886840282269690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.5 6.37 4.83 1.91 2.14 4.1 0.54 -8.89 -1.58 -1.28 -2.31 0.71 0.99 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.267 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 31 24 13 20 25 12 28 7 27 15 22 30 23 14 17 26 2 11 3 21 29 10 16 4 8 19 9 18 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.2 11 0.57 12 0.57 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.48 40 0.15 5 -0.73 6 0.36 7 0.12 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 7 9 10 11 rings 6 13 18 19 20 21 23 rings 6 7 9 14 15 16 17 rings 23 1 0 1 0 0 0 0 1 4