55933496 -OEChem-03282410493D 54 56 0 0 0 0 0 0 0999 V2000 6.8404 0.9920 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9257 0.9260 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -3.6159 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 0.0992 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -1.6574 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -1.2870 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -2.1538 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 0.6584 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 1.9077 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 0.2617 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.2342 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -1.7998 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 -3.5334 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -1.0670 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.8425 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.8150 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 0.0946 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -3.1795 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 1.0928 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -4.0463 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 2.4889 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -2.0134 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -2.3964 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8454 1.6313 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -1.4991 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 3.4920 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 2.7956 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 4.8018 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 4.1054 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 5.1084 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 0.2910 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5236 -0.1131 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 2.6931 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1155 2.3030 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 0.4066 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 -1.2040 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 -4.2740 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.6484 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -1.5651 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 1.8760 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.8506 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.5830 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -3.5804 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -5.1204 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -3.0928 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5281 0.8741 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 1.2758 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4204 2.5447 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -0.4304 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 3.2735 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 2.0579 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 5.5829 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 4.3467 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 6.1286 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 55933496 > 1 > 1 27 11 2 22 18 26 19 20 24 6 15 23 17 3 14 8 12 16 7 21 13 9 4 10 5 25 > 45 1 -0.36 10 0.08 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.09 22 -0.18 23 0.62 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.37 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.12 7 0.12 8 0.28 > 10 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 14 15 16 17 rings 6 21 26 27 28 29 30 rings 6 6 7 12 13 18 20 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 03557A3800000001 > 100.8262 > 45.674 > 10050765 1 18338796711636250426 100830 39 18410852153330450122 10411042 1 18050564342757220647 10454371 7 18412267237981415300 10670039 82 18410569621739069506 10951579 204 18338532880527169244 10985338 8 18270952446045398530 11059845 2 17832952019989649698 11408170 253 18339654438017119368 11477941 20 18199738314590193143 11828042 53 18341056204127240232 12107183 9 17903061244858217538 13347071 3 18341049717913538316 13383665 225 18188506735352042572 13974486 27 18053949725741932440 14150022 121 18336261327509919212 14251764 75 17838619960019296393 14347329 18 18341038615053372082 14512766 119 18335138657275987356 14790565 3 17835519324348762331 15289351 153 18410000045648324818 15320467 1 18339357453422593777 15328684 2 17968918848384286904 15400415 2 17979631230327046504 15419008 145 18263625365218999976 15419008 42 17773598200774618830 15419008 47 18130221691633665147 155225 5 18339638941168038369 15604295 49 18198899409495324992 16728433 281 18342187644203862448 20771845 165 18272662224732884495 21133410 127 18044657494955410764 21859007 373 18201142357016481042 3418910 222 18115601485487355380 4073 2 18113901598084413162 4197921 191 18261103054736396162 437795 83 18412256251011629676 44249763 50 17702922825785384946 57591035 28 18116970335775131805 5776283 40 18412823590401158768 6201320 215 18342167870041887696 636775 72 18339077207513249256 6475588 51 18335698403802016732 6673363 416 18194126437501525838 6700243 42 17841464653945047935 7808743 9 18339072667294649267 > 589.82 23.54 6.89 0.82 61.22 5.48 -0.07 13.53 -5.06 -15.85 -0.15 1.05 0.29 -1.96 > 1260.021 > 324.2 > 2 5 10 $$$$