143828 -OEChem-03282420293D 35 35 0 1 0 0 0 0 0999 V2000 -3.5766 -0.4968 0.7929 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -2.1459 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 2.1854 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 1.4009 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 0.4594 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 0.6845 0.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7567 0.2167 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -1.0736 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 1.3062 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -0.6256 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.1001 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -1.2797 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -0.1929 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -3.4312 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 3.4609 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -1.5684 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -0.3571 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 1.3419 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 1.3072 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 2.2837 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -0.4411 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -1.3199 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 -1.1205 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -2.2644 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 2.2830 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 0.8622 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 -3.5230 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -4.1643 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -3.6837 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 3.5455 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 3.7084 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 4.2052 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.0899 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -1.7431 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -2.5342 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 143828 > 0.6 > 99 77 70 37 60 49 20 76 65 9 81 86 27 82 44 94 78 18 90 96 29 72 85 79 66 26 102 101 95 12 35 7 64 21 74 97 51 25 88 42 62 48 50 71 83 4 91 92 8 47 33 46 87 28 80 59 58 67 68 30 53 10 41 56 39 63 98 34 75 89 52 17 93 36 14 19 61 57 40 5 69 13 38 54 73 31 32 100 84 24 55 15 1 43 6 45 23 11 2 16 22 3 > 19 1 -0.33 11 0.08 12 -0.15 13 0.1 14 0.28 15 0.28 16 0.23 2 -0.36 20 0.15 24 0.15 25 0.36 26 0.36 3 -0.36 4 -0.99 5 0.14 6 0.27 7 -0.14 8 0.08 9 -0.15 > 5 > 6 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 7 8 9 11 12 13 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000231D400000063 > 54.1471 > 30.446 > 10967382 1 18266463302543761607 11132069 177 18201726171319658475 11680986 33 17978230456780820243 12839892 36 18339909455240607730 13140716 1 18122074366459198747 13380535 21 18122640352669849741 13380535 76 18192425277679636669 13538477 17 17972043801741917734 14178342 30 18264487274037833728 14614273 12 18261672580443126677 14648413 74 17906456528126524299 14787075 74 17845089756286450457 15042514 8 18193279817564115170 16945 1 18336842947580609383 193761 8 18121786032372321223 20028762 73 17697890511606051759 20510252 161 18343025497158467064 20511035 2 17905341632126185391 20525323 117 18408605829626466937 21501502 16 18265052427272548027 21524375 3 18273496792918104574 2334 1 17762347211566244127 23366157 5 17898018936478499254 23388829 49 18408604781580548279 23402539 116 18271239538289894143 23419403 2 16172201278974300419 23463225 33 18260830401664494858 23526113 38 17699888109684991326 23558518 356 18116440236960880891 23559900 14 18124307203876506610 2748010 2 18120668928584751319 3250762 1 18122348965061464303 350125 39 18194978347889695938 4072396 5 18335689559978284403 43471831 8 18335984194624163034 474229 33 18339359776709419158 57003041 33 18410571829357450199 589210 1 18122345683727581619 7364860 26 17981045215327856438 74978 22 9078819780306963127 81228 2 18115887208619543385 > 316.4 6.39 3.31 0.83 1.59 0.27 0.06 0.13 0.87 -1.19 -0.24 0.08 -0.08 -0.29 > 625.999 > 192.8 > 2 5 10 $$$$