69221797 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 46 47 48 49 50 51 52 53 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 23 24 24 25 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 31 19 30 21 31 4 9 17 10 12 22 13 25 8 9 10 11 14 15 13 12 16 18 24 22 32 20 33 19 34 23 35 21 36 21 23 37 38 39 27 40 26 28 29 41 42 28 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -2.7199 -4.9244 3.1827 3.1864 -2.073 1.0023 1.3842 0.1792 2.0862 2.1068 -1.0982 -2.2119 1.7955 0.3256 1.9294 -1.2801 4.111 -3.4809 -2.5604 2.828 -3.662 -0.8227 3.9597 2.2989 0.7011 -0.1736 1.9667 1.153 -1.6557 -1.5352 -5.9987 1.2979 1.0895 -0.401 4.9328 -4.3096 2.7276 -0.7703 4.6592 2.9329 0.0918 0.0072 2.3408 0.8871 -1.884 -2.2651 -1.9545 -1.8501 -0.904 -0.9899 -6.9276 -6.0473 -5.9626 0.764 0.9146 1.2566 -0.1041 0.8903 -2.4029 0.659 0.7381 1.7472 -0.4461 0.7815 0.8583 -1.8391 0.7712 3.1579 0.7504 2.1124 0.9011 0.7949 3.9719 0.8701 0.847 3.4423 -2.5167 -3.7092 -4.337 -3.8591 -4.4742 -4.2179 0.6863 0.9912 0.7389 3.5714 0.6897 1.6552 0.9597 5.0496 0.8758 4.1332 -2.03 -5.3926 -3.8527 -4.4245 -5.5206 -4.722 -4.6745 -3.1685 0.6717 1.5724 -0.2468 1.018 0.0993 1.9182 2.5914 0.9067 0.6895 0.6951 -2.8987 0.7284 -0.4839 -1.272 -0.0276 -0.0095 -0.6975 -1.5598 -0.21 -2.6514 -0.133 0.6955 1.2932 -0.9886 1.2398 0.4517 0.3964 -3.4132 1.1911 -1.3088 0.554 1.5873 -1.4539 -0.5091 1.2426 3.3828 -0.0284 -3.1325 -0.6811 1.3255 1.8306 -1.6887 0.3843 -4.4966 1.6458 -2.043 1.7213 2.5549 -2.3021 -0.6149 0.2975 2.0288 1.1449 4.4315 3.2544 3.2034 0.551 -0.6624 -0.6109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04203DA500000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.97 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18338233872776310201 11421498 54 17486460936616685799 114674 6 18189338970279381579 11513181 2 17983869044735630878 11578080 2 13519774930137886336 11640471 11 17632574980665745780 1200032 147 16484204307531022465 12156800 1 17042089055532456836 12160290 23 17831564745900641934 12422481 6 17901402391180930595 12788726 201 17411035645784470510 13533116 47 18267033769602749425 13583140 156 18269271258248242949 13911987 19 18046091297299931910 14787075 74 17555439979574703037 15219462 58 17979957923256837961 15297060 5 16610900083301666051 17138139 8 17194275694222831391 18603816 31 15076428149895203400 19319366 153 17917422163975552945 19930381 70 18264485101232898481 20600515 1 16399188187170054546 21133410 38 18200046165652788547 21756936 100 17770216369432857416 229495 10 18129080248420084501 23419403 2 12554876322029534220 244849 19 17971738996535095477 25222932 49 17845652677177576583 283562 15 17039771337463071992 35225 105 17767699612389446599 4340502 62 18340208587470846097 4409770 3 17694213774591275946 469060 322 16740000431025505400 474 4 18201717392359636928 57527295 17 17396673425280604629 5895379 119 15176772063130922930 59755656 520 18198334251268979348 86090 222 17896906278251308123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.3 7.15 5.87 2.73 5.99 8.38 -0.67 -7.4 2.5 -4.52 1.39 1.62 -0.63 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1358.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 8 28 12 11 3 16 25 17 13 34 24 5 27 18 14 19 4 31 22 32 20 23 26 33 30 6 29 15 9 2 21 7 10 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.23 12 0.31 13 0.36 14 -0.15 15 -0.11 16 -0.15 17 -0.18 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.16 23 -0.15 24 -0.15 25 0.17 26 0.14 27 -0.15 28 -0.15 3 0.6 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 -0.05 8 0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 11 12 16 18 19 21 rings 6 3 9 15 17 20 23 rings 6 5 8 11 12 14 22 rings 6 6 13 24 25 27 28 rings 31 0 0 0 0 0 0 0 1 2