54897 -OEChem-05052403483D 50 52 0 0 0 0 0 0 0999 V2000 5.8642 1.4067 -0.8285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -3.4152 0.5044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 1.8454 1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.4840 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 -0.4614 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -2.4110 0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -0.4422 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.6958 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.4940 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 2.3274 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 1.7219 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -1.6482 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 4.8716 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 1.2887 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -1.6833 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -2.0741 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 0.5075 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 -1.9330 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 5.9253 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 1.1030 -2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 0.2625 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 -1.0027 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -2.7757 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -1.7896 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -3.1898 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -2.2037 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -2.9039 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 1.2203 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 0.2803 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 3.1801 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 3.5221 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 2.0738 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 3.2995 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 5.1926 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 4.8185 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 1.5876 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 0.3217 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.4316 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.8730 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 6.0323 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 6.8965 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 5.6576 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 0.7601 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 0.3570 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 2.0418 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 -1.1903 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 -3.0064 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -1.2433 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -3.7339 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -1.9730 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M END > 54897 > 1 > 2 20 25 19 24 10 11 9 36 13 33 15 27 17 30 16 12 22 18 7 29 28 34 23 26 3 35 31 8 5 1 21 32 14 4 6 > 30 1 -0.14 10 0.3 11 0.57 12 0.17 15 0.14 16 0.05 17 -0.18 18 -0.11 2 -0.18 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 38 0.15 39 0.15 4 -0.66 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 6 -0.57 7 -0.33 8 0.24 9 0.3 > 8 > 7 1 19 hydrophobe 1 20 hydrophobe 1 3 acceptor 3 5 6 15 cation 5 5 6 7 12 15 rings 6 16 23 24 25 26 27 rings 6 5 15 17 18 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D67100000002 > 51.5154 > 35.636 > 10688039 33 17822857610199415935 11578080 2 17916002732918346827 12156800 1 17899381351633349217 12788726 201 18127112109657601213 13134695 92 18122345941225536287 13140716 1 18410575114891406473 13540713 5 18114187385650652906 13590594 115 18268441307225568499 138480 1 15888280743500631665 14114206 34 17838294598808370917 14178342 30 17259598371639919945 14363568 33 17904488754763698819 14787075 74 18267287769014285069 15439362 3 17403458967129417977 17138139 8 17908099310837413821 17980427 23 17915202293540031867 17980427 26 17190943173400199373 19319366 153 17478043861474052185 19427546 62 17833840369323690816 20775438 99 16972467971453482247 21049683 271 17683817874759976447 21641784 216 17896053185797033038 22182313 1 18124011671297581073 22907989 373 18410014321011801620 23419403 2 17773866691610837161 23558518 356 17980758238371348503 23559900 14 18265885875105613170 25147074 1 17967813822166272582 283562 15 18334864948027772458 3380486 145 18340783614577333499 352729 6 18266172842617287398 4409770 3 18408880720313227207 474 4 17689718554471850400 5171179 24 17981312706091531117 7164475 11 18408608063437170590 7237137 82 18261682566336672014 79837 15 18122344575488954016 > 538.57 9.25 6.67 1.45 9.57 10.66 -0.33 -5.85 -1.78 -7.45 3.13 -1.48 0.86 0.22 > 1123.996 > 309.3 > 2 5 10 $$$$