60194071 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 58 59 60 61 62 63 64 65 66 16 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 19 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 30 30 32 32 33 34 34 34 29 32 20 25 61 31 34 12 14 22 15 16 20 17 21 47 29 33 10 11 12 13 15 35 36 16 37 38 39 40 17 18 17 25 41 44 45 42 43 21 27 20 23 24 46 28 29 48 49 26 50 51 26 52 53 54 55 56 57 30 58 31 59 31 60 33 62 63 64 65 66 1 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 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 5 25 17 41 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.895 2.9725 -2.5922 -6.759 0.2995 1.8166 -3.3905 2.8652 -0.1835 0.0297 0.4046 0.5473 -1.646 -1.1333 0.5914 1.7816 -2.0293 -2.832 4.1916 2.9507 -3.9045 1.1812 5.5115 4.918 -1.4355 6.2344 -3.1155 -5.2321 2.574 -4.4378 -5.4799 4.957 4.2318 -7.7826 -0.8936 0.7439 0.4628 -0.2728 0.2236 1.6207 -1.3455 2.5093 2.0954 -0.119 0.7806 3.9771 -3.9391 1.1807 0.8336 5.6235 5.7619 4.7028 4.8437 -1.6102 -0.6386 6.5187 7.0959 -2.3251 -5.9975 -4.6438 -2.7831 6.0245 4.6552 -8.7338 -7.6584 -7.8565 3.0003 -4.211 4.3831 -1.9881 2.2468 -2.3998 1.5059 3.2265 -0.2568 -1.4512 -0.5848 0.9936 0.1227 2.6553 -2.7028 -1.2411 1.4519 -0.6595 -2.8093 -3.2158 0.2359 3.3012 -3.5514 -1.5117 3.6545 -2.2162 -2.038 -0.177 3.1894 -2.4662 -1.5472 2.9615 3.0961 -0.9969 -1.7091 -1.1658 0.3133 -1.2681 1.1261 0.7761 3.111 -0.5122 -1.5574 -3.1283 -3.4717 -2.8411 2.3546 3.312 4.2987 -3.9027 -4.3684 -0.6178 -1.2657 3.1489 4.3859 -2.0745 -2.0009 -2.7785 0.5877 -3.5308 4.9968 2.8458 3.1042 -1.523 -0.3418 -0.4352 1.3444 0.8809 -0.4006 -0.4048 0.3131 0.0025 0.1428 -1.0158 0.4365 1.4158 -0.9654 1.0632 0.2799 0.3703 0.7406 -0.8913 0.2496 0.1007 -0.6743 0.1425 0.0244 0.8261 -0.378 -0.2627 -0.7566 -0.652 -0.0051 -0.1427 0.2654 -0.1743 -0.2409 -0.0017 -1.167 -0.4656 1.9471 2.2005 -1.5927 -1.4966 2.1069 1.0996 1.3485 -0.5285 -1.8913 0.0253 1.4968 -1.7534 0.1197 1.9245 0.5344 0.6543 -1.0599 -0.8534 0.8029 -1.7138 -0.911 -1.7011 -0.0153 0.0423 -0.1889 -0.2535 -1.1302 0.1189 -2.1623 -0.5971 -1.3347 0.4718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.9761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18412261719228118697 10290309 65 17543090308364781412 10693767 8 18270953669910124263 10838868 158 17319308896664526426 10906281 52 18116157847610024825 1100329 8 18051699840960882624 11135926 11 18267010842940573719 11227688 84 17982164827962228135 11578080 2 17750494244649587181 11763715 3 17834424244932823974 11963148 33 18124588945041599735 12058002 1 17386586763284890605 12156800 1 16009851854788838604 12645989 146 17981336595359709718 12788726 201 18190741933978743355 1361 2 18337953510459873050 140371 6 17698449827446674313 14068700 675 18339928109026846230 14725015 67 18336535084968300520 15320294 125 17899109867574177096 15351339 4 18409176511322900212 15815584 197 18122647185947117063 15890870 6 18336832013596070452 15927050 60 17982168126196352918 16067689 302 18267875058985845815 16087824 20 18122063106126534997 18681886 176 18341329999185227002 20028762 73 17550667051170238015 20721686 56 18409171042816793378 20771845 171 18042409208150017181 20775438 99 17686011143113040533 21049683 271 18408610270622761591 21344244 246 18338517559408191102 21583282 1 18268709592035778445 22311459 1 18194399120933947513 22956985 138 18335970970699252058 23559900 14 18341322310723508963 25147074 1 18060151937868253929 3298306 158 18124882510714264232 335352 9 18340200775531892351 4066623 53 18335414652228252501 4280585 95 18265890263881220482 4573279 73 18054782059980001750 5171179 24 18341045229514276960 59755656 215 18267867366514308765 6138700 20 18267024040747911092 6669772 16 18268709600984362660 6700243 42 17484826826394879494 70251023 43 18409167680316369123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.02 14.02 6.29 1.03 12.37 2.23 -0.09 -9.14 3.25 -8.2 0.13 -0.69 0.24 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1435.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 30 51 23 1 31 21 12 36 47 4 18 37 46 32 42 14 50 43 8 48 5 9 39 58 3 54 59 16 61 6 57 20 11 56 15 40 53 34 52 62 28 41 17 38 49 25 13 35 44 29 55 45 10 26 19 22 24 60 33 7 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 12 0.27 13 -0.18 14 0.45 15 0.3 16 0.3 17 -0.33 19 0.05 2 -0.57 20 0.58 21 -0.15 22 0.45 25 0.28 27 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 47 0.27 5 -0.81 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 19 23 24 26 rings 5 1 8 29 32 33 rings 5 7 13 17 18 21 rings 6 18 21 27 28 30 31 rings 6 5 9 12 13 14 17 rings 6 6 9 10 11 15 16 rings 34 1 1 0 0 0 0 0 1 1