58709127 -OEChem-04262419113D 45 48 0 0 0 0 0 0 0999 V2000 2.2104 2.7210 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 2.5466 -1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -2.3913 1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 0.4692 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -0.1331 0.7178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.1893 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 2.6259 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 2.2856 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -0.6432 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 2.4332 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -2.4473 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 2.8698 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 1.8342 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.5864 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.8693 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 2.7735 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 0.6199 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -0.6906 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 1.6435 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.4789 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -3.5937 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.8541 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 0.3243 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -4.1471 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -2.4073 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -3.5538 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.8177 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -1.6177 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.2353 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 2.0948 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 2.3735 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 3.1366 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 2.9659 3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -1.6055 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 2.5637 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 0.4826 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -4.0749 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.9764 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.9462 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -5.0393 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.9474 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -3.9839 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1253 -1.0841 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -2.5129 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -1.8257 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 29 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 58709127 > 1.4 > 1 52 65 49 41 50 68 66 24 84 58 73 80 40 39 45 32 86 82 5 17 47 85 27 61 6 43 31 42 75 87 38 76 67 83 10 59 81 74 56 55 18 78 70 3 63 37 33 23 20 15 14 9 8 34 13 71 29 62 69 26 64 25 12 28 72 35 4 2 53 36 51 7 46 19 54 30 60 48 79 22 11 57 44 77 16 21 > 45 1 -0.17 10 -0.15 11 0.09 12 -0.15 13 0.4 14 0.39 15 0.4 16 -0.15 17 0.4 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 -0.15 27 -0.15 28 -0.15 29 0.16 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 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.09 7 0.08 8 -0.15 9 0.4 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 21 22 24 25 26 rings 6 4 9 14 18 19 20 rings 6 5 17 23 27 28 29 rings 6 6 7 8 10 12 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037FD48700000001 > 102.6176 > 45.722 > 108634 29 18270413788336481862 1100329 8 18267866258306854978 11007060 377 18264510467858485420 11014199 57 17692250738119182215 11513181 2 17915748578223838230 12156800 1 17979885497370635640 12539773 59 16548026314821825349 12788726 201 18059587892245049560 13122387 1 18411698828707686427 13140716 1 17908134726826622928 13383661 66 18128563572185750206 13402501 40 18336270153831326823 14117953 113 17689708667092605877 14251757 5 18194137423954074694 14787075 74 18341334473928330263 14931854 50 18411704296195552852 16114785 44 15399051545700104264 17093844 170 16971664300865653217 17138139 8 18272077353244304372 17492 54 18335707168990458123 19319366 153 18188491401702136166 19591789 44 18410294760853654869 20764821 26 17904195180684936055 20775438 99 17266342101687092575 22393880 68 18264774268432830412 23559900 14 17977368444170718179 238918 7 16689904546607178536 3298306 158 18410282632346019951 4280585 95 17471006983019819802 445580 102 18410857638130488895 463206 1 18269834384205138983 484989 97 18192157220386961271 5171179 24 16980119498466404624 5309563 4 18337957904459336531 57527585 103 17608967216582638235 6287921 2 17697606493569961550 9896288 288 17840864076326081176 > 569.24 8.94 5.28 1.49 2.4 2.4 0.39 0.45 -2.88 -0.34 1.33 0.05 -0.66 -0.5 > 1264.01 > 299.7 > 2 5 10 $$$$