6450219 -OEChem-03252318013D 102107 0 1 0 0 0 0 0999 V2000 -3.7784 0.4704 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 1.4575 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9434 -2.6919 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2207 -1.5625 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 0.4961 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4585 0.5977 0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1442 -0.6037 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 1.3066 -0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2177 1.6530 -0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2457 1.6563 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6905 0.1844 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 0.3741 0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3290 0.3613 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 2.5158 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 2.0924 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 0.0423 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 1.2419 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 0.8167 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2466 2.0132 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.0620 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 0.9493 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6339 1.6494 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 2.8747 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -0.8874 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 -0.2793 0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7395 0.0274 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 2.4097 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 0.3441 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -1.1030 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0055 -0.6525 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 0.8016 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0452 -1.6564 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 0.2209 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0488 -3.0004 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1289 0.4053 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0847 -3.8372 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0189 -3.7982 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 -0.1120 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5792 -1.1696 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6044 0.4558 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8403 -1.6597 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8656 -0.0341 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9835 -1.0919 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7272 -3.2161 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.5514 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -0.7381 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9414 0.6503 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 2.5470 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 0.9742 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -0.7391 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 1.2825 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -0.4164 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 2.9847 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 3.2768 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 1.2992 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 2.9514 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.6789 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -0.9814 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 1.4937 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 3.0668 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 1.4273 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -0.1805 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7671 -1.0539 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 1.9023 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 1.0978 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 2.5570 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 3.7965 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 3.0717 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 2.7579 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -0.7266 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.7630 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -1.2012 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -0.9521 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -0.8745 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.2211 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -0.2097 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 2.6086 -2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 3.3323 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 2.1892 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0405 0.9473 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8912 1.0385 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -0.4639 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 -1.8018 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -1.7385 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9450 -0.0856 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9823 -1.1169 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0831 -1.2097 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -0.3166 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 0.9800 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 -4.4677 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2026 -4.4843 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0985 -3.2284 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1003 -4.3926 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8732 -4.4828 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0638 -3.1877 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6753 -1.6106 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5314 1.2816 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7480 0.4174 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8906 -1.0499 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1863 -2.4682 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1054 -3.6643 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9988 -4.0238 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 31 1 0 0 0 0 2 31 2 0 0 0 0 3 41 1 0 0 0 0 3 44 1 0 0 0 0 4 43 1 0 0 0 0 4 99 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 47 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 59 1 0 0 0 0 19 22 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 30 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 32 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 87 1 0 0 0 0 33 35 2 0 0 0 0 33 88 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 96 1 0 0 0 0 40 42 2 0 0 0 0 40 97 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 98 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 M END > 6450219 > 1.2 > 1 24 25 86 34 75 21 29 49 57 35 82 44 2 98 52 68 90 53 43 67 10 48 97 62 63 4 42 94 12 58 92 31 51 40 79 65 32 71 91 8 50 55 81 72 20 54 70 95 78 46 14 56 7 96 37 80 3 74 18 45 61 47 30 93 100 84 38 88 83 77 15 60 6 39 28 99 102 5 33 41 19 64 76 17 27 85 89 73 23 22 101 36 16 9 13 87 69 66 11 26 59 > 36 1 -0.43 11 0.09 13 0.09 2 -0.57 21 0.28 3 -0.36 30 0.14 31 0.71 32 -0.29 33 -0.14 34 -0.28 35 -0.18 36 0.14 37 0.14 38 0.03 39 -0.15 4 -0.53 40 -0.15 41 0.08 42 -0.15 43 0.08 44 0.28 45 0.1 46 0.1 5 -0.19 6 -0.19 7 -0.2 8 0.09 87 0.15 88 0.15 89 0.15 9 0.09 96 0.15 97 0.15 98 0.15 99 0.45 > 11.4 > 12 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 donor 3 17 26 27 hydrophobe 3 34 36 37 hydrophobe 4 25 28 30 32 hydrophobe 5 10 12 18 19 22 rings 6 38 39 40 41 42 43 rings 6 5 8 10 11 12 16 rings 6 6 9 13 17 20 21 rings 7 5 6 7 8 9 14 15 rings > 44 > 6 > 3 > 1 > 0 > 0 > 1 > 3 > 00626C2B00000001 > 167.9902 > 61.023 > 10168742 298 16298677101323543626 10533779 47 16128660700836512742 11408170 108 18411141294913987426 11534866 41 17489874834285161214 11607047 141 13757802461361031212 11966995 16 15936404525292864298 12013929 2 17894629241457522401 12089408 11 18341618144140101313 12539745 222 18341332189375851441 13383668 1 17895470329093018802 13740195 50 16702301274143484835 13811026 1 17385721400758117865 14040221 8 13912321265773854303 14202775 3 18408891745505248051 14400156 188 18410852141289639002 15065858 18 18412538795261467616 15198563 99 15936397928375942941 15247644 1 18411982499463088539 15840311 113 18337391655296779516 19302320 297 15482665810236042344 19315958 150 13326858837744475036 20105231 36 18187646856792410554 20156587 128 12179833988654491480 20501277 279 13183022916936583931 21102433 48 18272086115400217623 21267235 1 17749111072075726420 21362267 20 18059571429984402447 21792965 169 14924233703143715277 21895431 317 18339080389646509914 232437 2 18342176661106712779 335352 9 17240484710431397816 3525247 94 18272933795429775922 4353968 344 18186796964564239197 44389302 135 18131352990256954183 4760202 170 11314324845361341838 6081469 158 16370721543743803341 9663363 56 16805320020719967896 9962374 69 18335135431528947276 > 882.02 45.11 3.22 1.76 60.11 2.39 -0.26 46.61 2.87 -5.99 -1.72 0.49 0 -2.33 > 1872.693 > 493.6 > 2 5 10 $$$$