53481388 -OEChem-03122012133D 52 54 0 1 0 0 0 0 0999 V2000 -2.2034 -0.3534 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.1070 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 0.9801 -2.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 2.3651 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 -0.2492 1.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 3.5501 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.6949 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -3.8544 0.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 0.2194 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.8933 0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -1.7374 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -0.2246 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5697 1.0273 -1.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1429 -0.3847 0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5979 1.0907 -0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9223 0.8807 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9412 0.8233 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -1.9260 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -2.8791 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -3.2733 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.1457 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 2.5305 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 1.0526 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.9977 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4479 2.7841 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 4.4773 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.0558 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -1.1129 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 0.3964 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 1.9373 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 0.3363 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 1.7033 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 1.7535 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 0.6276 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.8118 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 0.1910 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 3.0429 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -2.9769 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 3.1273 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 2.7398 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 0.8370 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 0.8436 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 0.5928 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 2.4281 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -0.2716 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 1.7309 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 3.1038 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 5.1083 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 4.8342 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 4.6222 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -3.4983 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 3.3832 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 43 1 0 0 0 0 10 20 1 0 0 0 0 10 27 2 0 0 0 0 11 21 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 53481388 > 1 > 6 20 5 38 30 23 7 12 51 14 42 11 27 52 43 35 18 48 29 31 47 39 41 37 33 4 50 32 36 24 49 25 22 19 16 15 1 34 28 44 17 40 46 8 2 45 10 3 21 9 13 26 > 32 1 -0.56 10 -0.57 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 -0.15 19 0.04 2 -0.68 20 0.48 21 0.41 23 0.37 25 0.28 27 0.47 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 4 -0.68 43 0.4 45 0.4 5 -0.68 51 0.15 52 0.4 6 -0.68 7 0.05 8 -0.57 9 -0.87 > 8.2 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 donor 3 10 11 27 cation 3 7 8 19 cation 3 9 11 21 cation 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 10 11 18 20 21 27 rings > 27 > 5 > 1 > 0 > 0 > 0 > 1 > 3 > 03300FAC00000006 > 65.9368 > 96.684 > 10165383 225 18045814361554747452 104564 63 17330834622012968350 11115154 58 17257898552644705869 12156800 1 14297566213173753380 12403259 226 17969795076930156987 12788726 201 17188138327706402896 13134695 92 18123460580023313678 13140716 1 18338521949392327546 13583140 156 18337681793886378541 14955137 171 18195824967759892238 151778 21 18189351193661412452 19930381 70 18409459089383721329 21041028 32 17834120745067828774 22122407 14 17983596117313460697 22907989 373 17400058164463462772 23559900 14 17895766080308321437 238 59 18116409497853778015 350125 39 18263656232600693094 469060 322 17973441289705668583 474 4 18270947016699470080 495365 180 18188195503992897069 5252454 2 18191043359267752780 57124632 79 18412260649237800600 81228 2 17467361448795347894 9981440 41 18052797420137439362 > 495.53 7.73 5.67 1.8 3.39 0.82 -0.48 -6.22 2.11 -7.09 1.77 1.87 -0.93 1.4 > 1038.276 > 275.8 > 2 5 10 $$$$