129360466 -OEChem-12282220093D 53 56 0 1 0 0 0 0 0999 V2000 -1.1217 -2.2446 0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 2.3344 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 0.7943 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4929 0.1076 -0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5547 -2.0508 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1880 -1.2398 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 0.1858 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 2.2703 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -1.3389 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -0.0597 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -1.2549 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 1.1223 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 -3.4687 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 3.0229 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 3.0348 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -1.3496 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 1.0480 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -0.2073 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -0.3098 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.1566 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 -0.1996 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -0.0184 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6877 -0.0215 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 0.4846 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 0.7281 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -1.1286 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 -1.7217 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 0.2851 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 0.6549 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -1.4229 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -1.8475 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -3.9949 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -3.4607 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 -4.0601 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 3.0596 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 2.5431 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 4.0480 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 2.6763 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 2.9830 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 4.0919 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -2.2814 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 1.9505 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -1.2745 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 0.4484 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 0.7940 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -0.9504 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.1567 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 0.5916 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -0.8226 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 0.9278 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 0.7937 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 0.1078 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 -0.9668 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 129360466 > 0.8 > 1 9 2 8 3 6 7 5 4 > 14 1 -0.36 10 -0.14 11 0.08 12 0.08 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 -0.36 4 0.14 41 0.15 42 0.15 5 0.28 8 0.28 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 3 8 14 15 hydrophobe 4 19 20 21 22 hydrophobe 6 1 4 5 6 10 11 rings 6 10 11 12 16 17 18 rings 6 2 3 4 8 10 12 rings 6 3 4 5 6 7 9 rings > 23 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 07B5E25200000001 > 123.2049 > 47.15 > 10319926 262 18341048520255862310 11135609 149 11053516288441310106 11315181 36 18114175355140879636 11370993 144 17559691559295876622 12035758 1 18268732566544279969 12523318 42 18409164420335711162 12553582 1 18122090799041347375 12596602 18 18114454661301647936 12633257 1 18201732772616106992 13140716 1 18268163122109215093 13690498 29 8646187269694444072 13994607 96 13326859937144839387 14081887 123 18341902878490230042 14142880 1 18263081029036926965 14178342 30 18335711511535126302 14420673 8 18048034065917209866 14844126 61 18335983150841699931 15163728 17 9798321485010004683 15183329 4 13758357757498282540 16945 1 18265923335530118751 17780758 139 18334290977161473658 17844677 252 18342459258093202200 17870717 6 7853573522064546472 1813 80 16660653908472474054 18927931 339 18334580148640899230 19377110 9 17895481423230362372 20510252 161 18270694051931954385 21033648 29 18124044437593240689 21401589 2 17915467094799604529 21650355 55 18339932618309918855 22393880 68 8646765591641506332 22956985 138 17330827431952982194 2306618 200 18040713675716084607 2334 1 17836392671425135479 23419403 2 17980462775260907941 23559900 14 18263351654889389460 392239 28 18340491161837768128 44062 13 8142084278203441000 5104073 3 18191881217034360768 5364581 5 18340197614020056360 57527573 199 12664921853670501174 5924683 9 18408318895762400602 633830 44 13973701511611904236 9981440 41 18270115708346609691 > 461.59 11.03 3.16 1.51 32.26 0.57 0.37 -1.38 5.8 -5.29 0.62 0.05 0.19 0.24 > 991.826 > 255.9 > 2 5 10 $$$$