55525784 -OEChem-04232405163D 58 60 0 1 0 0 0 0 0999 V2000 -1.3107 -0.5589 2.0295 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 1.2033 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 0.0988 -1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 2.1933 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 2.5836 1.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 2.5725 0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -0.8533 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -2.1836 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.7589 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 1.4244 -0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8867 0.1697 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -1.2474 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -2.0979 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -1.5911 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -2.3920 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 2.6381 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.6855 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -3.3192 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 1.8431 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 1.5095 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -2.6111 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -3.4183 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 1.6030 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 1.8011 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 0.3927 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 0.7996 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 1.1959 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 0.1946 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6835 -0.2383 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0439 -1.3091 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 3.9723 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 -1.9310 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -1.3921 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 0.2488 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 1.6716 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -2.9466 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -2.1191 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 -2.1743 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 2.8047 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 3.5406 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 2.5198 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -1.0607 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -3.9544 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 1.8536 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 0.4219 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -2.7002 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -4.1321 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.6447 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 1.3555 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -0.4020 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.1984 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -1.7986 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 4.4609 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 4.4284 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 4.1162 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8484 -1.9039 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0773 -1.4144 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 -2.9760 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 55525784 > 1.4 > 4 97 27 98 54 59 136 125 22 109 73 61 113 108 20 6 53 104 71 138 132 58 41 143 3 65 102 60 49 36 94 129 12 11 47 88 78 75 37 23 66 16 34 120 5 114 40 35 24 122 77 25 130 64 15 93 62 84 50 81 2 105 18 110 33 38 70 107 90 135 48 43 118 55 92 140 133 39 128 99 51 124 69 21 67 1 85 119 87 57 111 83 139 28 45 141 126 131 72 30 19 116 101 76 127 46 63 106 80 14 86 112 7 103 74 82 29 26 13 142 115 10 123 8 121 52 117 32 56 137 44 91 96 31 42 17 89 95 100 79 9 134 68 > 40 1 -0.08 10 0.34 11 0.57 12 0.2 13 0.3 14 0.04 15 0.23 17 -0.15 18 -0.15 19 0.66 2 -0.43 20 0.34 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.18 3 -0.57 30 -0.29 31 0.28 32 0.14 4 -0.36 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.66 8 -0.57 9 0.48 > 11 > 9 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 1 8 12 14 15 rings 6 14 15 17 18 21 22 rings 6 23 24 25 26 27 28 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 034F419800000004 > 87.2516 > 45.756 > 11513181 2 18270110198515798263 11578080 2 16299772154622038671 12422481 6 18043784568515923984 13402501 40 18335704931560585894 13757389 114 16105304183202607308 15629462 23 17700700558341075688 16114785 44 16332423634220536832 16752209 62 17968658340651787857 21279426 13 18336828598326988782 22393880 68 18410005533830253029 23559900 14 18334576896818250476 3298306 158 18333721425764385525 3383291 50 18413105044472776826 437815 12 18272378555601709004 508706 21 18114186328202351463 5265222 85 18188505682747594100 59755656 215 18260827055658254735 > 623.09 13.08 4.22 1.66 5.71 0.33 0.36 -2.31 -5.53 0.71 0.83 -0.05 0.54 2.64 > 1306.298 > 354.5 > 2 5 10 $$$$