56588589 -OEChem-04272401123D 89 93 0 1 0 0 0 0 0999 V2000 6.3441 3.3712 -2.7101 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 3.8994 1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -2.2360 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 -4.1503 -2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 2.1021 1.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 1.9752 0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -3.1382 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 0.9183 0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1315 0.6565 0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2823 -2.4428 0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6203 -1.8544 0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9268 -1.5587 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0193 -0.2260 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -0.4055 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 2.7966 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -2.7700 2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.8106 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -2.3385 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 2.6601 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 2.3346 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -3.9052 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -2.5883 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 3.3622 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -3.3817 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -3.9242 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 1.4191 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 3.6006 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -4.7778 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -3.4608 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -3.2782 -2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -3.7927 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 3.5557 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -4.5556 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 1.7694 -2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 3.9511 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 3.0354 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 4.3145 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 3.0343 2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 3.4181 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 2.7468 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 1.4283 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 0.4221 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 0.8239 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 1.2445 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 0.3782 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -3.4156 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.8074 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -1.2785 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 0.0790 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -0.3209 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -0.2757 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -0.2100 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 -1.9116 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -3.5716 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -3.1315 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 3.3957 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 1.8597 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -4.0900 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -1.7607 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 3.7992 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -4.4093 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -2.7420 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -3.6192 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -4.9660 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 0.4245 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 4.3609 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -5.6305 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -3.2912 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -3.5778 -3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -2.2527 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 -2.7722 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -4.4672 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -5.2357 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 1.0575 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 4.9368 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 4.8920 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 5.0610 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 3.8266 3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 2.6865 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 2.2060 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 4.0527 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 2.7196 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 3.4306 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 0.7734 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -0.4708 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 0.1137 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 0.2301 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 1.5941 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 0.1769 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 44 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 58 1 0 0 0 0 22 29 2 0 0 0 0 22 59 1 0 0 0 0 23 32 2 0 0 0 0 23 60 1 0 0 0 0 24 30 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 34 1 0 0 0 0 26 65 1 0 0 0 0 27 35 2 0 0 0 0 27 66 1 0 0 0 0 28 33 2 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 41 2 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 M END > 56588589 > 1.2 > 1 31 53 42 47 8 13 44 45 29 22 61 27 39 43 18 3 49 7 35 14 62 15 23 21 6 60 58 37 2 11 32 19 16 63 50 17 52 38 57 24 40 30 48 51 9 59 56 46 36 41 28 25 34 5 54 4 10 33 26 55 12 20 > 50 1 -0.19 11 0.14 12 0.06 15 0.69 17 -0.14 18 0.57 19 0.44 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.29 24 0.3 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 32 -0.28 33 -0.15 34 -0.15 35 -0.15 36 0.19 37 0.14 38 0.14 39 0.14 4 -0.56 40 -0.29 41 -0.28 42 0.14 43 0.14 5 -0.66 58 0.15 59 0.15 6 -0.48 60 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 73 0.15 74 0.15 75 0.15 8 0.3 83 0.15 9 0.3 > 11.6 > 11 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 3 41 42 43 hydrophobe 4 32 37 39 40 hydrophobe 5 5 6 8 9 15 rings 6 17 21 22 28 29 33 rings 6 20 26 27 34 35 36 rings 6 4 7 24 25 30 31 rings 7 8 9 10 11 12 13 14 rings > 43 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 035F792D00000001 > 123.089 > 55.859 > 10032420 55 18055087711717524052 10190108 129 17831879202095625899 10581848 31 18339060658096733811 10815517 723 17837477567068751946 10930396 42 17406526570628589152 11285246 1 17190372530944761302 11445158 3 17974021556529884333 12440605 4 18337127725566617130 13636023 20 17556849549244709675 140371 6 18268143154701462602 14400156 266 18410570661928458694 15264996 19 18340497776530957341 15297060 5 17341514264721941027 15444296 7 18339642226659374867 15815584 197 17268874242273221328 15927050 60 18267889245056784496 18365409 1 17770472302422759767 20028762 73 17624407585229853499 20764821 26 17906998923110544825 283562 15 18123203560553690592 9831354 38 18124342444721468462 9982175 49 17978800003878348824 > 845.1 11.86 9.03 2.77 2.06 1.78 0.73 -3.16 3.16 3.21 2.65 -0.75 -0.31 -8.25 > 1780.028 > 474.9 > 2 5 10 $$$$