2733526 -OEChem-04232413003D 57 59 0 0 0 0 0 0 0999 V2000 3.4149 1.5128 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 0.4006 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 0.1903 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -1.1237 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.5343 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 -1.5727 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 1.2652 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -2.2520 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 0.6500 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.7474 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 -1.7114 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 1.1901 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.9788 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.0766 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 1.6837 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 1.7803 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -2.7135 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -2.8047 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 0.8210 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 1.0919 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 2.6831 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 2.7795 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -3.7736 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -3.8649 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 3.2309 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -4.3493 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 0.1247 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 1.4246 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -2.5323 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -0.8803 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 0.4864 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 0.6667 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.5270 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 -1.9437 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -0.7965 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.0672 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.2634 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.2617 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 1.4399 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 1.7146 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.0354 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -2.2700 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -2.4357 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 1.9033 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.1678 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 3.0344 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 3.2070 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -4.1496 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -4.3129 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 4.0091 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -5.1743 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 -0.6602 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 1.0139 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6495 -0.2467 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 1.1867 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 2.4225 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 1.4573 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 2733526 > 1 > 3 1 8 9 5 6 7 4 2 > 41 1 -0.36 10 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.81 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.27 28 0.27 3 -0.06 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 0.14 7 0.03 8 0.03 9 -0.15 > 8 > 6 1 1 acceptor 1 11 hydrophobe 1 2 cation 6 5 9 10 12 13 14 rings 6 7 15 16 21 22 25 rings 6 8 17 18 23 24 26 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0029B5D600000003 > 102.977 > 30.446 > 10319688 77 16907757335148670678 11049842 53 18118153336269717964 11524674 6 18342451535241039446 12422481 6 17823130134405817666 12597179 24 18271810086272583926 12788726 201 18048609406001161991 13140716 1 18264217924059891067 13149001 5 17758981237782018283 133893 2 17972580118782731631 14659021 117 17838599408563893794 14856354 85 16805611382183600632 14955137 171 16757782330433895473 15021287 119 17240484732418372700 15042514 8 18048603917191849683 15230672 131 18335419007900284658 15439362 3 17975973168474041757 15537594 2 17458337525707940552 15927050 60 18341610369848680935 167882 2 18121776132546531103 20554085 129 18057585617003857913 20771845 165 17899128326225186317 21033648 29 18272641376987594048 23522609 53 17459775699765823756 23559900 14 18123746728293928240 23728640 28 18266181819078051258 283562 15 18338801234262693163 3383291 50 18265897037203740090 3411729 13 18119529838949523745 38695281 34 18337107865548071338 4015057 19 16702014335826306544 4017518 198 18342455912076952302 4073 2 18341608270658874528 4144715 1 18196370536692810832 469060 322 15687829427239106840 5265222 85 18266472078053445908 5385378 56 18194691362881927545 559249 180 18407757041357663360 58260988 114 16660934394751696970 7226269 152 18131071519933757728 9981440 41 18412268303101442137 > 565.38 13.46 4.92 1.53 31.5 5.68 0.02 -12.55 -3.82 -4.83 0.05 -0.35 0.02 0.66 > 1207.408 > 315.7 > 2 5 10 $$$$