9799540 -OEChem-04232415513D 65 67 0 1 0 0 0 0 0999 V2000 -0.9753 -1.3435 1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 2.5814 -2.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.0539 1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5982 -0.0751 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3999 -1.1903 1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 0.3889 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 1.2730 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.5770 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -1.1711 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 1.9087 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.1819 3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -2.4761 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 1.4846 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -2.0137 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.5073 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -1.5228 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -1.6241 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -0.9711 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -1.3326 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 3.0387 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -3.5517 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 -1.8571 -2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 0.1886 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.8162 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 2.3346 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 2.9073 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 4.4194 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 0.9084 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.8215 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -0.4878 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 0.7093 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.9862 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 1.1078 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 -1.2112 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -2.0348 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.2814 3.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -3.3513 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -2.4963 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.6640 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 1.9502 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.0919 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -2.0647 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -0.8800 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -1.5439 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.7858 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 3.4656 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 3.8432 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -3.9453 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -4.1010 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -3.7874 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -2.2056 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 -2.4532 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -0.8181 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 0.6663 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 0.4273 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 0.3559 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 0.5773 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 1.8894 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 2.7975 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 2.5799 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 2.4629 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 2.6486 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 4.8075 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 4.7119 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 4.8961 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 20 1 0 0 0 0 2 58 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 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > 9799540 > 0.8 > 1 20 12 4 64 46 66 3 54 61 40 28 18 38 34 13 59 62 39 33 49 53 7 29 43 44 52 56 41 57 26 9 60 19 31 58 30 45 24 36 32 22 6 23 47 48 65 42 2 14 15 21 25 5 8 35 51 10 37 50 11 17 27 55 63 16 > 21 1 -0.36 10 -0.28 13 -0.29 14 0.14 15 -0.15 16 -0.14 17 -0.15 18 -0.15 2 -0.68 20 0.42 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 5 0.28 58 0.4 6 0.14 7 0.14 8 -0.14 9 0.08 > 7.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 3 14 19 23 hydrophobe 3 14 21 22 hydrophobe 3 24 25 26 hydrophobe 3 5 11 12 hydrophobe 6 1 3 4 5 8 9 rings 6 3 4 6 7 10 13 rings 6 8 9 15 16 17 18 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0095877400000001 > 73.7724 > 56.27 > 10319926 262 17748828514687720562 11112241 14 18411696595298481069 11578080 2 18342186565675941451 12422481 6 15358251559562920647 12549972 3 18042421135722818442 12633257 1 16950560026043529164 13257819 101 18411415146365647048 13583140 156 18268724839091343046 14178342 30 17167876265342251315 14739800 52 17897432905128132617 14950920 106 16734940380078593728 15131766 46 17632303405772970953 15629462 23 16684851689461442670 17349148 13 16055469436473321495 20554085 129 17241878801772889221 21033648 29 17822861857837584877 21049683 118 17387124274436798393 212916 134 17313954004653743767 21315763 76 17632286866338865656 21388113 180 18342454868209987960 21475661 188 18334290955486625308 21641784 216 15554162567628860313 22122407 14 18129957667161961840 23559900 14 17897183337658844246 23929065 36 17821729468609223737 2838139 119 18270672065662537884 3459 39 17241323565000008573 345986 75 14129058097795571540 474 4 17917437531906932866 495365 180 18264211305362814038 5104073 3 16009618809219674708 56638632 10 17772194368896193288 57724786 102 17917163692843608408 6034566 193 17916306224472448420 6086070 43 18270402664308628558 633830 44 17058677082534444094 6697151 62 17907288863172825862 7064713 232 16951133863390762535 > 543.91 13.52 4.24 2.65 12.53 3.07 0.44 16.8 2.02 6.13 -0.3 -2.78 -0.25 6.44 > 1126.799 > 311.1 > 2 5 10 $$$$