56727007 -OEChem-05082417453D 46 48 0 1 0 0 0 0 0999 V2000 -4.9153 -0.1141 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -1.8754 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.7060 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.4708 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 0.3902 0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 2.0054 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -0.8837 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5663 -0.5479 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 0.3566 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -1.8946 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -0.8670 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 0.0795 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 0.0692 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 1.3663 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -0.5585 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 0.3882 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -0.6796 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -0.2647 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.7547 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.1270 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -1.1940 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -0.9540 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -1.5042 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -0.1280 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -0.9679 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 0.7196 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -1.3667 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 0.0341 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 0.8593 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 -1.4751 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -2.7878 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -2.2157 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -1.3539 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 0.3357 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 0.8975 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 2.1800 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 1.8105 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -0.8062 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 0.8700 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 2.9786 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -2.2377 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -2.2045 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -1.1699 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7985 1.7675 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 0.4125 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1508 0.6514 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 56727007 > 0.8 > 2 11 5 12 3 8 10 9 1 7 4 6 > 31 1 -0.28 11 -0.15 12 -0.15 13 0.12 15 -0.15 16 -0.15 17 0.62 18 0.03 19 0.69 2 -0.57 20 0.62 21 -0.11 22 0.09 23 -0.15 24 -0.04 25 -0.15 26 0.18 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.24 6 -0.49 7 0.14 8 -0.14 > 4.4 > 10 1 1 acceptor 1 10 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 22 23 24 25 rings 6 5 6 17 18 19 20 rings 6 8 11 12 13 15 16 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 036195DF00000002 > 83.7612 > 50.764 > 10 15 17845922001760164538 10595046 47 18335989684341154696 10906281 52 18270422558348489366 11089746 13 14129061434536832023 11315181 36 18408045121920300337 11524674 6 15985103028762791015 11719270 70 18342173345888507958 11796584 16 17603587438994286459 11963148 33 18342451560843097166 12011746 2 18413387644028617027 12166972 35 17967254204284215940 12236239 1 17821729429532725874 12516196 113 18343866636570193896 13288520 33 18412826885083477697 13685833 64 18342742926727452626 13782708 43 17561080289510250102 13862211 1 18341891900791477571 13914758 101 16878220879197103268 14251752 14 17822004281606374287 14251764 18 18060420214215317354 14840074 17 17561362876878067031 15183329 4 17846498131844804910 15849732 13 17967252013882783830 16087824 20 18267867182654420809 18006028 8 18131349713249063457 19141452 34 17561080349871953151 21150785 3 17894632577945120964 21236236 1 18271810077767330849 21267235 1 18412831300199068827 21792934 111 18340754984573050584 21792961 116 18114179706111776379 22224240 67 16272203094450818894 23198884 109 16081087069821059727 23402539 116 18341047432969337700 23522609 53 18055665930222128568 23536379 177 16588021308027557967 23559900 14 18338230582858059873 23569914 152 16906365942339072853 23576562 1 18116427240869729511 29717793 49 17385446497192159518 3004659 81 18187362151113972256 3009799 131 18334574650565470621 3178227 256 18337122240967479603 335352 9 18412542133415836101 3633792 109 17531242816855452210 4098825 35 17023174973222954103 4325135 7 18409171035044490820 504579 68 18187377532409880646 5104073 3 17487903311379144594 59755656 215 18411418375738429231 > 501.63 19.52 1.88 1.08 0.58 0.6 0.18 -3.57 4.06 -0.29 -0.3 -0.24 0.07 -0.02 > 1082.605 > 273.4 > 2 5 10 $$$$