60160132 -OEChem-05062413453D 61 64 0 1 0 0 0 0 0999 V2000 1.1373 0.7562 -0.9131 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -4.0231 -1.1971 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 0.7618 -2.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.8865 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 2.8252 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.7932 -1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 0.3478 0.3713 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6495 -0.2638 2.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 0.8207 3.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 0.4464 3.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 0.5471 0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2597 -0.6869 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 0.6122 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -1.9747 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -0.6794 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.3355 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -0.3731 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 -1.0807 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 1.7647 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -3.1791 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -1.7544 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -1.3911 -2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.2216 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -0.6018 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -2.5167 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -2.9330 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 0.1083 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 1.3966 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -0.5218 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 4.0553 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 2.0545 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 0.1362 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 1.4244 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 2.1286 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 0.7847 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -0.8958 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -0.4671 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 1.6564 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -0.0198 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -2.2107 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -3.3631 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 -4.0843 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 -3.0158 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.0201 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 -2.6868 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.4179 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -1.0890 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -2.6633 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -0.2764 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -1.6851 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -3.0687 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.9281 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 -1.5250 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 4.8111 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 3.9369 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 4.3836 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 3.0591 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -0.3660 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 1.9215 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 1.8063 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 3.2117 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 60160132 > 1 > 1 51 52 58 56 24 48 46 28 44 47 33 26 20 60 38 21 10 45 50 22 19 5 55 16 8 40 13 57 42 29 27 32 53 4 31 43 41 15 35 37 18 9 6 36 54 34 59 39 49 2 17 23 12 11 30 3 25 14 7 > 37 1 1.45 10 -0.42 11 0.42 13 0.54 15 -0.01 16 0.05 17 -0.2 18 0.05 19 0.66 2 -0.19 22 -0.15 23 -0.15 24 0.4 25 -0.15 26 0.19 27 -0.14 28 -0.15 29 -0.15 3 -0.65 30 0.28 31 -0.15 32 -0.15 33 -0.14 34 0.14 4 -0.65 47 0.15 48 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.57 7 -0.85 8 0.31 9 -0.23 > 7.4 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 14 20 21 hydrophobe 5 8 9 10 16 17 rings 6 15 18 22 23 25 26 rings 6 27 28 29 31 32 33 rings 7 1 7 13 15 16 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F88400000001 > 89.659 > 40.668 > 10032420 55 16765634475122354328 10930396 42 17910919532625548898 11578080 2 17914595388400673432 11582403 64 18113328713754545389 12128747 34 17531257131654376178 12166972 35 18130506340617463538 12788726 201 17557437770802128782 13149001 5 17273686753655669513 13583140 156 18118705415486767576 1601671 61 14057010373107211779 16752209 62 17059795359306275010 17349148 13 17489598826664225746 20197701 30 18058435530965594719 20511986 3 18342164618751559826 21033648 29 16225773995280305713 21330990 113 14851884712311607795 22907989 373 17487358159337557521 23559900 14 17458356234168828124 3380486 77 18201442415794415486 340366 18 18410848841990000606 404807 14 17045705946319741198 437815 12 17969506996684037842 44802255 64 18264785409609450174 5951187 136 17754158801173378461 6669772 16 17129546224893355563 77296 10 18334296495968141327 > 652.88 10.59 3.67 2.78 1.29 0.01 -1.61 1.96 3.01 -2.44 2.36 1.2 0 -0.35 > 1394.049 > 365.5 > 2 5 10 $$$$