54680510 -OEChem-05052401313D 69 71 0 1 0 0 0 0 0999 V2000 0.1614 -2.6806 -2.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 1.5330 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -1.4732 2.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 -1.8455 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 2.1326 -2.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.4721 2.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.8274 2.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -0.2316 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5982 -1.9372 0.9921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1563 -1.0865 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1509 -0.7015 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7967 -2.5763 -1.0579 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2083 -3.0789 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 1.2711 -0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7095 -0.9805 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -1.4653 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -2.4452 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -3.4798 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -0.9915 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 2.0953 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.7042 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -0.5243 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 2.7701 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 2.4100 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -0.1704 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -0.0513 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 3.7010 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 -0.3621 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.4188 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 0.4093 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 0.8748 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 0.2263 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2594 1.3451 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4326 1.0164 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 1.8184 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.3855 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -0.7765 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 0.0620 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0938 -3.5322 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -3.8814 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -3.2421 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -1.6427 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -2.8512 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -3.1346 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -4.5057 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -3.5136 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 1.4849 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 2.7960 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 1.2787 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -3.6130 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 0.5718 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.1286 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.7212 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 3.3287 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 3.8341 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 4.6868 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.8025 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -1.1159 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4479 0.4930 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 1.1701 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.8263 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 -0.5318 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6018 1.3977 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1971 0.3466 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.5413 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 1.7592 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 1.7374 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4786 2.8665 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 1.2255 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 50 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 53 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 54680510 > 1 > 1 5 7 10 9 8 4 3 6 2 > 41 1 -0.68 10 0.14 11 0.06 12 0.28 14 0.42 15 -0.12 16 0.49 19 0.49 2 -0.43 20 -0.06 22 0.08 23 -0.12 24 0.71 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.29 33 -0.29 34 0.14 35 0.14 4 -0.57 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.45 57 0.45 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 9 0.06 > 7.2 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 34 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 14 20 23 24 rings 8 8 9 10 11 12 13 15 16 rings > 35 > 6 > 0 > 5 > 0 > 0 > 1 > 231 > 03425BBE00000001 > 96.5222 > 55.822 > 10006869 2 18261381235668200810 10165383 225 17917424328855490834 10906281 52 18335997410243333271 11578080 2 17415305878131639032 12788726 201 18411698768609851728 13140716 1 18264761245743757483 13835254 42 17986669269724805593 14787075 74 18408877426125642793 14955137 171 18269842072012333291 1601671 61 18271515451669246871 16945 1 17968642904549985874 17492 54 18188754150130598694 20642791 35 18338509876318691696 20691752 17 17606981494187160003 3380486 145 18267321982608324387 4258327 124 17386304193861497652 4340502 62 16732699450140975162 513532 50 17346602946216208151 5486654 2 18411136947989787340 57527306 92 18260827124615420044 57527585 21 18127672873161803421 58260988 393 16226036752636261357 > 679.2 14.22 3.86 1.94 0.48 0.01 0.71 9.54 -4.7 -0.09 -0.02 0.82 -0.46 -0.71 > 1449.706 > 373.4 > 2 5 10 $$$$