2293437 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 41 42 43 44 45 16 16 8 8 8 8 8 8 7 7 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 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 22 23 23 23 24 25 25 26 26 27 13 14 18 16 19 17 20 16 17 24 27 22 13 18 31 18 22 36 12 14 15 13 16 17 28 29 30 21 32 33 23 34 35 37 38 39 24 40 41 42 25 26 43 27 44 45 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 36 37 38 39 40 41 42 43 44 45 -2.0387 0.3832 0.4929 -4.7556 -1.168 -5.7081 5.0788 2.9366 0.4517 2.4628 -2.9226 -1.5021 -0.8967 -3.3485 -3.8364 -0.7505 -4.6787 1.0639 1.2937 -6.0613 2.1365 3.331 -5.9248 4.7429 5.8547 6.9436 6.4198 -3.3533 -4.6927 -4.2093 1.0777 0.6826 1.9427 -6.5732 -6.6354 2.908 2.7431 1.5056 2.8015 -5.3964 -5.3355 -6.906 5.8818 7.9805 6.8451 -1.1099 -2.5262 2.5609 -1.9021 3.658 0.1823 -2.0369 0.5519 -0.2078 -1.3507 1.3012 1.399 0.1622 -0.0068 2.4713 2.6269 -0.522 -1.3063 3.7473 -2.4861 3.7264 -0.4649 -3.9925 -0.873 -0.2797 -1.1341 -2.1884 3.3869 2.3289 2.6463 0.5546 4.6543 3.7316 -2.1213 -2.2014 -2.1563 2.8164 3.7332 4.594 -4.3685 -4.2897 -4.4721 0.6519 -0.9982 -3.0786 0.0918 -1.5572 0.4705 0.2214 -0.6671 0.1609 -0.3594 0.8028 -0.0345 -0.4447 0.0144 -0.0392 -0.0047 0.0876 -0.0063 -0.1201 0.1567 -0.6239 0.4259 0.293 -0.8314 0.2317 0.3558 0.256 0.8074 0.5118 -0.1993 0.345 0.6597 -1.0206 0.2088 0.4898 1.3076 1.1901 -0.5955 -0.8789 -0.8783 -1.726 -0.8673 -0.5265 1.2295 0.4114 1.3546 0.783 -0.639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022FEBD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.8024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337110163693977181 10411042 1 18337391643044009939 11756154 67 18410858776376164654 11963148 33 17546446039254276423 12166972 35 17894635855205680428 13140716 1 18413110563257787089 13402501 40 18272084942709868216 13782708 43 18060134319601935470 14117953 113 18342739572827311557 14955137 171 18343864428709200800 15927050 60 17693659625105036924 17492 89 18266177425985240907 18336668 15 18186524276547349276 19611394 137 18335991964141322330 20642791 178 18338248080312750101 20721686 56 18335140951253019504 20771845 171 17535190269879087053 21033648 29 17773857762774619138 21267235 1 18410297994879762547 21360443 120 17901955463190027868 2297311 6 18340211782842066270 23402539 116 18337950082817462414 23559900 14 18412254056752975937 25019877 29 17060335240937901854 335352 9 18337951191341765221 4280585 95 18408319991311273055 469060 322 18267880405939938000 59554788 191 18411136926721075853 59755656 215 18196935470551506734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.17 15.35 4.82 0.86 7.87 3.04 -0.18 -15.99 3.46 -2.78 -0.65 0.37 -0.18 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.744 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 8 16 15 10 21 22 14 13 9 2 17 5 20 7 12 6 11 18 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 22 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.43 31 0.37 36 0.37 4 -0.43 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 5 7 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 14