55684804 -OEChem-03282404303D 63 66 0 0 0 0 0 0 0999 V2000 5.8876 1.1003 -0.5729 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -3.1244 0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 2.2743 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 0.9657 -1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 1.0979 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9704 1.4020 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 0.8198 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -1.2290 0.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.6192 0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.1518 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -0.4163 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.1165 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -0.4564 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.0541 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -0.0027 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5185 -0.3241 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0137 -0.2694 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 -1.4860 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 0.6441 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -1.1329 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.6942 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -1.0829 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 -0.1693 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 -1.2899 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -2.6527 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 -0.5998 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 -1.2540 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 0.7268 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 0.7452 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 -0.5816 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 1.3994 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1610 0.6169 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2993 1.4806 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 0.7045 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -0.9933 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 0.3667 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.3648 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 1.2600 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.0016 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -0.5934 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.3094 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.2519 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 2.0056 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -0.3128 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 -1.2316 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -2.0628 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 1.3104 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -1.8485 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6532 1.4023 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6368 -1.7551 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8831 -0.1309 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -3.3890 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 -2.2791 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 1.2567 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4784 -1.1167 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 2.4324 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0514 -0.2406 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3919 0.2580 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0356 1.8815 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4296 2.3512 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9011 0.3249 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5043 -0.1457 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4018 1.3501 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 5 15 2 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 18 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 55684804 > 1.2 > 2 22 5 14 39 36 31 15 27 11 40 41 21 26 13 34 29 44 32 33 18 42 38 4 17 8 12 10 35 6 9 43 30 25 23 19 3 1 24 28 20 37 7 16 > 41 1 1.33 10 0.06 13 0.36 14 0.36 15 0.57 16 0.25 17 -0.14 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.65 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 > 11.2 > 10 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 18 24 25 rings 6 17 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0351AEC400000002 > 76.8668 > 50.765 > 10 15 9223236239180217076 10162869 55 14117515459392768122 10165383 225 18334292055620400755 10580692 12 18335701611772197594 106641 1 10375870775515650330 10674148 151 18114177562674942528 10883706 142 17240484711275175939 11135926 11 18186794794846469278 11409948 35 18339922598758580350 11410812 94 15267069108681838051 11973864 48 11314301733397939360 12013929 2 18272934908833718130 12120059 9 17418378004400047678 12664476 115 18131067130740931569 12758862 11 18272647986767540024 13885169 127 18413390930390696712 13947947 74 18272373049670310089 14040221 8 18260554411989224108 14251764 46 18410572885639829861 14344974 52 18060133272198808777 14428016 86 18408605851723633209 14918687 75 12324250481824226073 15065858 18 17917427653460903610 15152005 290 18409448090737314823 15326923 82 13254792443006821722 15347591 1 18121220046177591546 15890870 6 18407758128427591937 16087824 20 18408321060447075285 17686467 74 10879992454030030602 18335252 98 8214148460562815568 19841028 212 18335137546014594594 20105231 36 11963386336902016480 21792934 111 17988918995074366864 249057 3 17894912958232743830 3092352 35 17385724712573432107 3986486 107 17418372468772446857 4874694 18 18344146981681044238 5381727 24 18040999566573686283 58083652 198 16630529587588958946 6126387 218 17989487424962673010 9663363 56 16415759721860719432 > 668.98 46.49 2.05 0.99 22.8 1.13 -0.15 -14.9 -2.39 2.19 0.3 -1.37 -0.08 0.84 > 1397.181 > 380.3 > 2 5 10 $$$$