443958 -OEChem-05122407033D 71 76 0 1 0 0 0 0 0999 V2000 2.1834 -0.2652 1.0408 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.9275 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -2.6623 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7413 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 0.2063 -1.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.9447 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 -0.3191 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 3.7239 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 0.4119 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3195 -0.7891 -1.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9876 -0.3505 -0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7761 -0.3761 -1.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8770 -1.5385 -1.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2618 0.5290 -0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3740 -1.7309 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 1.2640 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 1.7050 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7864 0.9176 -0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6678 -1.6222 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 1.2670 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -2.2756 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 0.4836 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -1.2628 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -0.3838 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 -2.4160 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 -3.2144 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 1.8380 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 1.6709 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -3.5240 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -3.4456 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 1.6738 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -0.7755 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2392 1.2853 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 0.0366 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 3.0062 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 3.1741 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.3175 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.1824 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -1.4287 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -1.4305 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -2.7691 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 0.6970 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 2.1627 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 2.1418 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -2.1961 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.2840 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.7336 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 2.1851 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 1.5724 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -0.7485 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -2.1882 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -2.6663 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -1.4861 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -2.7905 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -4.1682 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 1.8837 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 1.4984 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 2.8714 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 2.6138 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 3.4668 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -4.4974 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -3.3916 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -2.5967 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -4.3555 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 2.5432 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 1.4539 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.7088 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 1.8804 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 2.2736 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 3.3755 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7098 4.0215 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 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 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 443958 > 1 > 1 2 5 4 3 > 28 1 -0.34 11 0.34 13 0.28 14 0.34 17 0.28 18 0.28 2 -0.56 21 0.56 22 0.45 23 0.14 24 -0.28 28 -0.29 3 -0.56 31 0.34 32 -0.14 33 -0.14 34 0.54 35 0.66 36 0.06 4 -0.68 5 -0.57 59 0.15 6 -0.43 60 0.4 67 0.15 68 0.15 7 -0.57 8 -0.57 > 6.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 2 3 11 13 21 rings 5 21 25 26 29 30 rings 5 9 10 11 13 15 rings 6 12 14 18 19 23 24 rings 6 18 24 28 32 33 34 rings 6 9 10 12 14 16 17 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0006C63600000001 > 118.8716 > 66.772 > 10074138 170 18333455339787189985 10319926 262 18409733958811597526 10906281 52 18271535203759696044 11405975 8 18334573560113256340 11443803 9 17987219076988188341 11578080 2 16271054104203531713 11763715 3 17693662923713546543 11796584 16 17531508942015049698 12422481 6 18130779071747667326 12608794 3 18187081733195621957 12633257 1 18113613478365189300 12788726 201 18046643453873476203 131258 38 14929911753020229025 13135754 10 17970369168260768683 13224815 77 18200312251238437734 13692114 37 18339656568721194711 13726171 33 18117867562210741284 14020679 6 18334863792195903121 14190465 44 18411133667031399833 14705955 166 18340208587170153595 15238133 3 18343023263960316804 15357212 105 18120122660058656428 15799311 1 17313103051621761674 19301679 30 18119826934955197747 21033648 29 18060422412674128718 22122407 14 17489300910553278408 22182313 1 17916325924901795510 23559900 14 17387677539017206502 244849 19 17914922888452572119 2838139 119 17416962821065658157 3380486 145 17911804879877462727 3383291 50 18411976992739833163 376196 1 17842280268445190173 4058900 60 17976557017907312297 4073 2 18411700989598131634 460360 51 18059868267920661296 484985 159 17604416501164179475 5104073 3 18261667177627521376 563151 248 17748832890969089497 57527293 21 17822297898503402788 57527573 199 18129669582505265529 6009941 240 18412822465520062576 6371380 46 18124045524330262382 7288768 16 18340209575445511185 9981440 41 18131348596837290847 > 692.5 13.43 4.1 2.22 7.53 0.32 -0.17 -5.59 -8.13 -8.27 -2.33 0.45 0.74 0.36 > 1522.399 > 375.9 > 2 5 10 $$$$