56084003 -OEChem-04242416093D 61 65 0 0 0 0 0 0 0999 V2000 3.7605 -0.2334 -0.8520 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 0.7986 1.3733 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -0.2386 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 2.0758 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -2.5256 -2.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -3.3996 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 0.2220 -1.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -1.4099 -1.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 2.3652 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 1.0715 -0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 0.6770 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 0.2469 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 1.1397 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 1.8971 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 2.9626 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -0.4372 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 3.0865 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.1179 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 -0.7756 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 0.0970 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.7416 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 0.8025 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 2.4133 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -0.9300 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -0.9473 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -1.9262 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -1.9560 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -2.4254 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -0.4570 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -3.4577 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -1.4464 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -1.1697 2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 0.0203 2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 -0.1569 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6725 1.1327 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 2.0467 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 1.4197 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 2.7391 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 1.6853 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.9723 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 3.7375 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 3.5772 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.9048 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 2.7035 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -1.0179 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -1.7118 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -0.8266 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 0.5219 3.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.9269 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 1.0866 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 0.1491 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 0.3083 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 2.7775 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -0.5602 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -0.5604 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -2.3424 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -3.2400 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -4.4727 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -2.3266 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -1.8107 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 0.4700 3.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 23 2 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 53 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 40 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 2 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 56084003 > 1.4 > 2 69 82 11 42 106 31 103 91 47 53 57 74 89 43 84 3 66 67 99 93 104 51 62 107 88 20 97 105 102 79 101 65 18 25 16 28 85 77 110 83 100 98 64 34 27 4 37 26 90 33 19 45 23 70 48 96 95 58 109 29 38 21 61 80 56 75 35 41 76 17 81 72 1 52 108 15 13 63 22 10 87 71 60 78 50 94 86 46 40 9 32 39 59 54 36 73 14 24 5 49 44 92 55 7 6 68 30 12 8 > 36 1 1.5 10 -0.85 11 0.14 14 0.3 15 0.06 16 -0.14 19 0.28 2 -0.08 20 0.28 21 0.36 22 0.36 23 0.57 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.02 3 -0.56 30 0.56 31 -0.15 32 -0.15 33 -0.11 4 -0.57 5 -0.36 53 0.37 54 0.15 55 0.15 56 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.65 8 -0.65 9 -0.73 > 10 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 29 31 32 33 rings 5 5 6 26 28 30 rings 6 10 15 17 18 21 22 rings 6 16 24 25 26 27 28 rings 6 3 11 12 13 19 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0357C62300000002 > 76.0957 > 61.074 > 11135926 11 17532365564800132076 11578080 2 17131553955259548994 12156800 1 12517134168066889582 12422481 6 18266176123818911738 12553582 1 18334576854421763940 12633257 1 18058999683678521264 12741549 16 15974412151057811979 12788726 201 18262247629435783388 131258 38 17676774291941151026 14040221 10 16913407309050641602 14068700 675 17411014686265315086 14395042 24 18198899413616296527 14468879 13 14836409150517018107 14840074 17 18409443696347221042 15403338 16 17313377894746805515 16728300 4 17750216029125955011 19319366 153 17389405992919022444 1979834 28 18271255919369020379 208703 8 17531520972360663338 21033648 29 17917992741706580792 23559900 14 17274830177366592000 27425 322 15625951898141342035 469060 322 18336530677757309159 484985 159 15361607179437030586 6009941 240 16444445915905054020 6287921 2 17771371707108201015 > 641.65 11.48 3.57 2.82 3.7 0.06 -0.73 1.04 -9.69 -0.07 2.49 1.09 1.06 -1.34 > 1358.64 > 362.1 > 2 5 10 $$$$