3536449 -OEChem-06191305403D 75 76 0 1 0 0 0 0 0999 V2000 -0.1824 -2.8660 -1.0536 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 1.3305 -2.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -2.9207 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -1.4308 -0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -0.3013 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 1.9898 -0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -0.6246 0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.9204 -1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 2.6384 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 4.0313 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 1.6279 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 4.1279 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 1.6752 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 3.4118 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 1.5133 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 1.0557 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 1.7780 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 -0.3076 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.5298 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -0.4021 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 1.0502 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -0.3883 -0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5365 -1.9308 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -2.1044 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -1.1566 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -2.3657 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -2.5597 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -0.8331 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 -1.4136 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 0.0406 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 -2.1174 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -2.1575 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 2.2286 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 2.7326 3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 4.3599 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 4.7338 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.7635 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 0.6271 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 3.7378 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 5.1871 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 2.4306 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 0.7260 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 3.5243 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 3.8809 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 2.4510 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 0.7911 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4471 1.0170 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 1.8100 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 2.4978 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 2.2622 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -0.4987 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -1.0900 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 0.2410 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.7899 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 0.4828 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9575 -1.2479 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -0.4549 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.2576 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -2.9676 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -1.1905 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -0.6512 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -1.5509 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -3.2667 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -3.4413 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7100 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -1.3480 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 0.5332 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 0.6450 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 0.1037 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0727 -2.1455 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 -1.6132 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8542 -3.1462 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 -2.3995 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -1.5963 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 -3.0980 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 M END > 3536449 > 1.6 > 9 12 43 33 66 21 83 49 56 71 36 54 75 14 11 26 80 30 67 27 86 10 53 60 42 69 88 89 28 35 65 64 62 25 81 47 41 15 39 24 63 22 52 72 68 19 29 51 17 31 70 16 76 3 77 32 2 46 40 38 85 74 90 79 34 50 61 87 58 37 55 57 13 78 82 5 84 23 4 7 6 44 59 45 18 48 73 1 8 20 > 21 1 -0.46 13 0.3 14 0.3 19 0.3 2 -0.57 20 0.3 21 0.57 22 0.36 23 0.57 24 0.06 25 0.23 27 0.23 28 0.78 29 0.28 3 -0.57 4 -0.43 5 -0.57 6 -0.66 66 0.37 7 -0.66 8 -0.73 > 15.8 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 donor 4 29 30 31 32 hydrophobe 5 1 24 25 26 27 hydrophobe 7 6 9 10 11 12 13 14 rings 7 7 15 16 17 18 19 20 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0035F64100000009 > 68.6319 > 40.596 > 10670039 82 18201445744721234326 11991303 11 18045493115624721437 12107698 1 18188484680057349202 12788726 201 18343025484278534512 1361 2 17749674120533736788 13899415 154 18270963548023544939 14400156 188 18122349236330752267 14840074 17 18341058487851238739 14955137 171 18197780105902984643 15131766 46 14403754714533972170 15183329 4 10015589431970626535 15575132 122 18340770351564835724 15721738 202 18259984873091330794 17809404 112 13840275758158921904 21049683 271 18262236737582661623 22121540 332 14619690895083210761 469060 322 18336840713934274336 > 623.97 16.54 4.62 1.84 2.75 3.41 0.01 -9.4 -0.64 -1.96 1.14 0.25 0.56 -2.09 > 1224.548 > 373.7 > 2 5 10 $$$$