57822016 -OEChem-04252420563D 52 52 0 0 0 0 0 0 0999 V2000 -7.7192 0.3805 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -0.0536 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 1.1569 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 2.4822 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 0.0915 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 2.5290 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.2601 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -1.3086 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.1600 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -1.0996 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 1.4764 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.0694 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -2.2220 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -3.5834 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -2.1422 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -0.9614 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -1.0216 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.1065 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 1.4839 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5481 -0.1460 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 0.8053 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 1.9955 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 1.1585 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 1.0714 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 3.3101 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 2.6281 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 2.7350 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 3.3754 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -2.2384 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 -1.3501 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 -1.3052 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 0.6875 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -1.0721 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -0.1914 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 -2.0368 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 1.9138 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.5709 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 2.1773 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -0.1232 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -3.8154 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -4.3862 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.6256 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -3.0727 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.0035 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -2.0013 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 1.8510 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 1.4740 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 2.2207 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 -1.1778 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5207 2.6558 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 2.3420 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3924 1.0826 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 57822016 > 0.8 > 1 13 32 26 20 24 2 4 16 18 10 29 19 15 3 25 14 30 6 5 31 17 7 21 11 28 9 23 12 27 22 8 > 27 1 -0.53 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 0.08 22 -0.3 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.45 6 0.14 7 -0.28 > 5.8 > 5 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 22 > 0 > 0 > 4 > 0 > 0 > 1 > 5 > 03724B4000000001 > 56.3787 > 25.373 > 10 15 18260272966923887547 10319926 262 17168154450890562067 10411042 1 17763466119652613774 10939801 23 18187930637671336804 11646440 116 18131357405889035953 12107183 9 18337099091305055954 12403259 118 18189335830573807491 12422481 6 17894629240966866989 12596602 18 17894911870883286569 12633257 1 16298669485612615367 13167372 99 18410855438954239617 13685833 64 8718822098709836423 13785724 45 18049437046690666538 14294032 229 17986679375223943559 14461889 52 18335428980693137723 15419008 145 18116141178225043424 15475509 35 16153975860448208506 17810953 82 18409450297485147052 1979834 28 18334304149646822701 20157964 124 18343023272159640183 20715895 44 18411418397391951065 21033648 29 18200581614349384114 21315764 268 18334852809870185661 21421861 104 17895455009181238888 21774942 28 17059784295096228001 21859007 373 17097198447487006167 22149856 69 18197241225658551275 22950370 63 8718558219755416119 23016692 55 8718829803733511451 235170 7 14908189633312714649 23559900 14 18265903449990599015 245318 6 17824842258462400477 2748736 6 18341607101868860385 2838139 119 18411694375227137581 312425 54 16660362593424507817 3472631 163 18060139885652093917 3680242 22 18408889524959137401 445580 126 18343301440601941697 474 4 18410578374782659659 5104073 3 18042398196059644010 5385378 56 18340768143894363954 57724786 102 18040999608921752060 59682541 52 16200165261203687004 6328613 192 18263652913218623780 653340 110 18194681462703176997 7970288 3 8358269132927319249 8509985 295 18411976983853986472 86090 222 14924503018661784216 8863177 126 10087051091497214317 960060 61 11671781585054680827 9981440 41 18335988657448897739 > 446.88 17.83 3.06 1.12 28.8 1.06 0.21 -10.79 5 -1.78 -0.74 -1.1 -0.24 -0.37 > 896.33 > 263.1 > 2 5 10 $$$$