667484 -OEChem-09272321053D 34 35 0 1 0 0 0 0 0999 V2000 -3.1649 0.5864 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 0.4831 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.1531 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -2.5448 1.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.4693 -1.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9284 0.2633 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -1.4411 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -0.8841 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -2.1385 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5302 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -0.3186 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -1.7672 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 0.0919 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 2.2154 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.3666 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.6336 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 1.5741 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 1.9720 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.3017 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -2.3216 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -0.9397 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.8051 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.5394 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 1.9954 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -1.3068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.8888 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 3.2016 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -0.0871 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 2.1667 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 2.4492 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 1.1571 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 2.7274 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 1.1011 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 2.3725 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 667484 > 0.6 > 1 13 71 37 50 52 10 75 48 34 30 42 40 64 21 80 67 81 54 77 16 24 57 5 23 32 65 69 47 63 3 31 72 7 55 9 36 43 74 4 82 17 79 20 44 60 76 38 2 66 70 49 12 41 39 6 22 46 59 73 18 14 28 45 11 35 29 8 56 51 78 25 33 68 62 19 53 61 27 15 26 58 > 23 1 -0.43 10 -0.15 11 -0.15 12 0.08 13 0.81 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 4 -0.57 5 0.4 6 -0.14 8 -0.24 9 0.04 > 5 > 4 1 2 acceptor 3 3 4 9 cation 5 3 4 8 9 12 rings 6 6 10 11 14 15 16 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000A2F5C00000001 > 37.1466 > 20.297 > 1100329 8 16895105813319667714 11221954 11 18270402831194933873 11640471 11 15840733836357907194 12077114 3 18269554008645013112 122479 349 18339923813342151404 12507560 18 18336549305209573290 12507560 40 18267868466152270712 12633257 1 18114446947018495336 12716301 132 17824571713902786850 13103583 49 13912603797660932397 13464514 151 18270404884236208992 13571099 52 18342179976747664119 13878862 14 17320973145748762013 14251764 30 13768480904513838488 15061688 2 18060133262886343656 15295992 7 18411418436009896248 15342816 4 11312055422246580444 18186145 218 18409161091282564452 19049666 15 18408606980899501746 20567600 254 18334286549050606997 21041028 32 17688583862418474827 21401589 2 18270678783202307817 21475661 188 18340206297932140877 21524375 3 18410006641794658839 21731228 192 18186800288008712707 22079108 93 18410015434062322585 22182937 141 18410859897283228585 23500284 214 18409449206389523361 23559900 14 18335147479914454894 25 1 18341328916124688613 27216 239 18053657263852775824 298252 57 17632287986671182815 427121 178 18114472158338905105 4340502 62 18334865979088689153 474 4 18342455932965933201 58807428 26 17822006489077471403 633830 44 18412820278891065772 7364860 26 18120091672143311235 81228 2 17607244547885952259 83771 10 8214144061983456917 > 348.73 7.81 2.59 1.44 3.91 0.12 -0.47 -7.15 1.36 0.52 0.96 0.08 0.77 0.97 > 736.199 > 197.6 > 2 5 10 $$$$