68983811 -OEChem-03292406293D 54 55 0 0 0 0 0 0 0999 V2000 -4.0236 -1.9047 -0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 1.0125 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -1.4895 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 0.0737 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.4341 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 -0.3968 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.7392 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 0.9309 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.8638 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -0.2791 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -0.4016 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.8883 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -0.7599 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 2.4321 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 1.5279 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -1.6340 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7306 -0.6742 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.7636 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 1.3325 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -0.1793 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.1832 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 0.5425 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 -0.7126 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 1.7628 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -2.3851 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 1.7093 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 0.3615 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.3833 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 2.3942 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 0.5985 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 1.6529 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -1.7682 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 3.4562 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 2.3216 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 2.3368 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 2.5132 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 0.7760 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 1.3896 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1977 -1.8874 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 -1.4588 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -2.5209 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7987 -0.8945 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6384 0.1950 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2822 -1.5291 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.6415 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 2.3173 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 0.6856 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -2.1626 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 2.6659 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 1.1542 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 2.0592 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -2.9282 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -1.8329 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.1079 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 3 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 68983811 > 0.8 > 5 13 23 58 46 35 47 54 63 62 37 42 16 51 10 38 43 20 36 11 53 33 49 7 32 61 59 41 52 31 40 22 50 57 8 21 18 29 34 39 45 27 9 56 4 60 12 14 44 30 15 26 25 24 55 48 28 17 6 19 2 3 1 > 26 1 -0.57 10 -0.14 11 0.03 12 -0.18 13 0.62 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 32 0.15 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 5 0.3 6 0.3 7 0.14 8 0.14 9 -0.14 > 7.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 5 14 15 hydrophobe 3 6 16 17 hydrophobe 6 7 8 9 10 11 12 rings 6 9 11 19 21 22 23 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041C9C0300000005 > 88.7662 > 35.549 > 10595046 47 18340204214518847159 10906281 52 18041856098857889260 11315181 36 18408886257248264305 11524674 6 15647054872168488513 12107183 9 17834394523674116027 12166972 35 18341896320223414609 12236239 1 18413108346605509337 12516196 113 18187644725792156372 12596602 18 18411139121311986929 13073987 5 18409167709800644289 13167372 99 18412263900570091848 13533116 47 18272367564822999426 13782708 43 16081642276012244282 14251764 18 18412262852297235380 14341114 176 18260833726117043959 14849402 71 18267589181214158200 14933364 13 18411702080060895112 15183329 4 18413109459197373910 15461852 350 17561356297642277597 1577012 14 18343025471256690465 17844677 252 18260554402760797165 19489759 90 17632857521421333275 20281389 69 18412825780718005769 20511986 3 18340195328242230129 21033648 29 15410899531023793209 21130935 74 18409166597784520706 21267235 1 18261673684835270894 21623969 137 17312824887589692930 23081809 10 18131345311018354966 23522609 53 17970657141354524788 23536379 177 18413388730855822522 23559900 14 18188206628427652737 23569943 247 17825100411972675746 24771293 8 18265887142237094540 34797466 226 17203335554314232620 3633792 109 18261944164801121399 3663271 9 18413109463328661682 397830 11 14852464288284262676 4073 2 18041563654255558850 4340502 62 15285630011292886856 5080951 261 15984521379228313383 5104073 3 18408035213219745872 5758199 1 18335701698114992984 9831232 110 18057893450970714310 9849439 229 16911744834917027505 9965369 4 18412262805400618195 9996256 80 18407760343755081767 > 491.9 20.35 2.2 1.13 0.43 0.19 0.29 -1.43 2.92 0.41 0.15 -1.28 0.2 -0.88 > 1019.365 > 282.6 > 2 5 10 $$$$