39967685 -OEChem-05102412163D 40 43 0 0 0 0 0 0 0999 V2000 -0.6607 3.8638 -0.5251 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.6556 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 1.4138 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.1434 -1.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -1.0240 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -0.4153 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.1856 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.7988 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -1.2309 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 0.0886 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -1.2914 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.2002 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -1.0112 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -1.3403 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -1.8867 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 2.3299 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -1.6659 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -2.1033 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -2.0016 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -0.7258 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 2.3441 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -2.0484 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.7728 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -1.4339 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 3.6313 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 4.5518 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 0.1705 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -2.2747 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -0.6732 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -2.2334 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 -1.8355 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6135 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -2.4846 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -0.2114 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.4908 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 -2.5631 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 -0.2956 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 -1.4706 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 3.8713 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 5.5958 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 39967685 > 0.8 > 1 4 26 21 45 32 52 15 30 47 12 53 51 36 6 39 25 10 46 44 3 49 38 5 11 16 29 9 34 8 48 14 33 18 2 28 40 27 19 50 13 17 23 37 20 31 7 43 24 35 41 42 22 54 > 40 1 -0.08 10 0.63 11 -0.18 12 0.64 13 -0.15 14 0.03 15 -0.15 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 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 -0.55 40 0.15 5 -0.63 6 0.44 7 0.03 8 0.12 9 0.18 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 21 25 26 rings 6 14 19 20 22 23 24 rings 6 4 5 6 8 9 10 rings 6 8 9 13 15 17 18 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0261DBC500000001 > 77.4701 > 40.629 > 11265709 11 18409450280031074975 11552529 35 18047744906763328810 11578080 2 17969199244401325668 11763715 3 18264790782803466836 11963148 33 17119439733608903055 12160290 23 17831329127857636261 12236239 1 18113905939646846310 12516196 113 18411134753378089546 12553582 1 18411134744899034939 12788726 201 18263093145086875730 13009979 54 18116719521768144302 13134695 92 18335702801377983447 13140716 1 18340765940386061808 133893 2 17912063243165258949 13583140 156 17629176249239241658 13590594 115 18410864261202421769 14178342 30 18048314440965191090 14347332 77 18195816172073130110 14466204 15 18340776927771670025 14739800 52 16771825700675808521 14787075 74 18263933296830386404 15042514 8 18267305318113376049 15163728 17 9367345976536490105 15439362 3 18122623031478637073 15927050 60 17692816303807394046 17492 89 18265896844309772778 17980427 26 17837203045295908764 1813 80 18272376381683826855 18222031 100 18201435904487351367 200 152 17967816032998335135 20600515 1 17917440834092900019 20642791 105 18116147766699399213 20832881 197 18334294275780999987 21133665 82 17550957322995293116 21304303 282 17544731466159293309 2132832 1 18113903732624149372 2297311 6 18270690770682773286 23366157 5 18121221149784077397 23419403 2 18118656993941453557 23557571 272 18058463023029845734 23559900 14 17531809190277928287 23845131 108 17263294929648802705 244849 19 17972287824783292317 314173 85 18342741797251618199 3411729 13 17914898874863223504 345986 75 18115295688158599690 4058900 60 17687481464689474060 4409770 3 18047465635052307845 463206 1 18334575780274738979 469060 322 18269849635275253370 474 4 17762898062987403633 5171179 24 18339907312711238189 57527293 21 17632279195411535742 5895379 119 16986629466316981281 6086070 43 18339346523452764949 6371380 46 18260263045934711619 7164475 11 18264493884462273346 7471813 234 18408606984640308524 9841814 1 18270129031545762063 > 517.22 10.47 4.41 1.53 3.24 7.42 0.26 -12.88 -1.84 -0.61 -1.08 -0.63 -0.02 -0.55 > 1137.577 > 277.5 > 2 5 10 $$$$