59639053 -OEChem-03292405333D 32 32 0 0 0 0 0 0 0999 V2000 -0.4012 -2.2107 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 1.5293 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 0.5638 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -0.0232 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 0.0843 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 0.0625 2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 2.1039 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 0.3161 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -1.2763 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 1.0271 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -0.3409 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 0.6095 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -1.6941 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -0.7512 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 -1.1108 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.3545 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 0.4871 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 0.3659 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -1.0223 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 2.3897 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.5567 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 2.5712 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 1.3991 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.0242 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.0939 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -1.4311 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -0.0837 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -0.0044 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -2.7508 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 -1.0826 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -3.0967 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.4207 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 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 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 59639053 > 0.6 > 1 12 13 11 2 9 3 8 7 6 10 15 14 4 5 > 14 1 -0.53 10 -0.15 12 0.08 13 -0.15 14 -0.15 2 -0.53 25 0.15 29 0.15 3 0.14 30 0.15 31 0.45 32 0.45 5 -0.14 9 0.08 > 3 > 5 1 1 donor 1 11 hydrophobe 1 2 donor 3 3 6 7 hydrophobe 6 5 9 10 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 038E050D00000001 > 40.8168 > 25.372 > 12138202 97 17822286950241329066 124424 183 17240759537305019210 12932764 1 17632588106312051840 13571099 52 16226314950462844573 13839132 238 15285638738081051207 14128692 85 17845637175754030815 14614273 12 17900273192833830934 14617773 55 17988364771386266409 14817 1 14659400551878416899 15775835 57 18059030383809321368 15852999 172 17458337529053283338 15906896 17 17345214241386918995 16945 1 18202275944033827826 20361792 2 16987694927364705365 21947302 44 17458611268746356229 22112679 90 17703228412423262593 22344851 262 17691963761178004883 228727 97 18060701714487181729 23382010 3 18191566743961123415 23402539 116 18344147003498193636 23419403 2 17266656613340473763 25 1 17533494534890731157 2748010 2 18117584880089061904 353137 74 18412541015790733717 5084963 1 18058455317879427290 53812653 217 17845665728818226377 576247 118 14764055809436798525 59915604 170 18261100881398528589 77492 1 17988646242242082945 81228 2 15338835305730219577 > 276.37 4.54 1.88 1.75 0.42 0.33 0.29 -1.36 -2.65 -0.9 0.06 -0.42 -0.16 -1.45 > 563.397 > 161.5 > 2 5 10 $$$$