54732973 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 54 55 56 57 8 8 8 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 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 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 12 14 15 16 34 3 1 13 14 17 18 35 3 1 14 1 13 12 36 2 1 15 2 12 19 20 1 1 16 10 12 22 37 1 1 17 3 13 21 25 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 54 55 56 57 0.3543 2.5845 -2.2545 0.1573 1.4114 -1.8834 3.0671 -3.5618 3.3645 4.0597 1.0797 1.5699 -0.9635 0.2187 1.5431 2.7323 -2.3758 -0.9887 0.231 1.7439 -3.1394 2.6792 -1.9026 2.2105 -3.2324 -2.9372 -4.1123 5.0969 4.1838 -3.7077 2.295 -4.8623 -4.6611 1.7115 -0.7026 0.0385 2.623 -2.7532 -4.2101 -3.4038 0.4827 2.6183 -1.7908 -4.3072 4.9344 5.2049 6.08 3.6086 3.9004 5.2213 1.3113 -1.1627 -5.6086 -5.2553 0.2135 1.0057 -4.184 2.6174 0.5267 2.8462 0.2107 -2.1043 -1.6278 -0.5784 -2.7786 -3.3277 1.2608 -3.4647 1.3497 1.6986 1.4898 0.2751 1.0888 2.0016 0.4898 0.3331 -1.1412 0.7331 -0.3274 -0.4931 -1.4339 2.7721 -0.4511 0.7485 1.0579 2.5881 -1.587 -2.827 -0.3899 -1.5558 2.329 2.5803 0.614 1.7638 3.7197 3.0376 2.1979 3.4068 -0.2013 3.6559 1.6542 1.6607 0.0053 1.3323 2.6929 3.3881 2.7723 -1.6911 -1.5535 -0.3624 -2.434 -3.0109 -4.4292 -3.4316 1.457 -2.2558 1.3571 -3.3238 -1.7411 -1.9962 2.4697 -0.511 1.2344 0.2015 0.9308 -0.1919 -0.3854 0.5921 -1.3122 0.7903 0.2129 -1.2755 -2.1049 -0.8006 0.5818 1.3276 -1.2142 0.4313 -0.8162 -0.1616 1.5981 1.2122 -0.3995 0.141 0.9053 1.8877 1.1591 -0.6656 -0.9908 1.2262 1.6501 -1.0891 -0.3955 -1.733 0.9039 -2.8987 1.0834 2.1668 2.1132 1.4911 0.8094 -1.3229 0.2945 -0.7051 -2.6135 -2.6433 2.6763 1.3981 0.6568 1.2374 -0.1479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034328AD00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 116.2084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17192066358588342545 10863032 1 18338793408072754472 11421498 54 17898886588333214685 11578080 2 17968651605932396628 11595378 159 18341900709827027657 11640471 11 12607114046719558277 12166972 35 8214151728452672641 12363563 72 15430033262192288679 12422481 6 17346594124485458142 12553582 1 18336841895719823319 12633257 1 18202004378032089577 12930653 34 18408597050423423348 13140716 1 17980201112636127945 13224815 77 18260551117057795233 13583140 156 18339630183640141765 13726171 33 17699885897381688368 13782708 43 16226873447547926842 14223421 5 18341901749056197685 14341114 328 18269280217016908328 14787075 74 18196937896859726188 14856354 85 18268711795781469918 14955137 171 17703240636259675728 17349148 13 17313110790656820288 17809404 112 17313092064974138155 17974551 9 17623834743608164482 1813 80 17095250202691848999 18981168 100 14836108988105986558 20775530 9 17607244255844533683 21033648 29 15267345145233179107 21421861 104 18337402573218710075 21756936 100 18058435677637918144 23559900 14 18118124675610234804 25222932 49 18198064883836575123 35225 105 18049702307500631010 3797600 57 18130788996784163840 392239 28 18267301109077081362 463206 1 17826516853758848803 469060 322 18192976322004962057 6287921 2 18334297526565269418 7097593 13 18339359660845223753 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 8.67 3.46 2.24 1.79 1.46 -0.96 0.22 4.53 -0.7 0.8 -0.24 0.12 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1365.656 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 11 7 6 1 10 8 3 9 2 5 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 4 2 0 0 0 0 1 168