107760 -OEChem-10091912303D 58 60 0 0 0 0 0 0 0999 V2000 -6.1939 0.3508 -0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.9642 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -1.1897 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 0.0590 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 -0.9913 -0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -2.2484 -0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -1.7440 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 0.9050 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6843 1.2707 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6039 2.1499 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5262 -0.1469 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 -0.0300 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 -0.5855 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 -1.1543 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 -0.2911 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -2.3395 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.6213 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -1.2229 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -0.4490 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 -1.7465 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -0.9725 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -2.1799 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -3.6010 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.8517 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3853 -0.5164 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 2.0014 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 2.0781 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 2.9327 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.1221 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 3.9768 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 4.0714 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6710 1.7040 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9212 1.9901 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5624 0.3876 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 2.7807 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4765 2.7496 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7251 1.9428 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2894 -1.1228 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5299 0.1387 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6060 -0.2931 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -1.3456 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 0.0571 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -2.2507 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -0.8660 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.0645 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -2.4972 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -4.3595 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -3.4434 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -4.0145 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 0.1531 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 -0.1797 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 0.3070 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9539 -1.3364 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 1.3558 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 2.8594 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 3.1975 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 4.7158 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 4.8846 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 7 24 2 3 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 107760 > 1 > 1 77 70 92 116 78 60 65 84 66 75 22 51 91 124 129 97 81 15 68 27 80 132 11 56 104 25 117 128 43 133 96 108 120 74 85 13 130 76 63 82 59 89 42 94 49 110 71 98 54 107 45 36 47 100 99 61 83 28 58 41 134 18 50 55 34 57 113 67 138 111 69 95 93 35 4 79 127 14 3 44 106 16 24 20 37 136 21 109 103 39 115 87 32 38 2 48 112 23 125 26 52 126 122 12 30 46 86 121 114 17 73 135 137 88 101 90 105 118 40 64 72 102 53 31 119 29 131 19 7 5 123 9 33 6 62 8 10 > 38 1 -0.43 12 0.63 13 0.09 14 -0.09 15 -0.09 16 0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.15 20 -0.15 21 -0.15 22 0.42 23 0.18 24 0.48 25 0.26 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.22 30 -0.15 31 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 0.31 50 0.06 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.71 7 -0.51 8 0.28 > 9 > 8 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 5 6 14 15 16 rings 6 13 17 18 19 20 21 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0001A4F000000001 > 84.003 > 40.598 > 10319926 262 16732988661023348259 11007060 377 18262800787454730979 11386260 185 18343587339295084868 11456790 92 18113898213395995554 11991303 11 17917986214074385351 12664476 115 17967810543976935733 12925494 130 18337110184508950299 13165054 189 8790585011406261598 13878862 14 18410282627755855052 14117953 113 18272097063625199006 14556957 393 17275113816938775289 15064981 194 18269010824294936611 15183329 4 18060421292204901995 15320295 198 18259991478745997861 15439362 3 18124316262891124224 18335252 114 18412825755391385342 19053607 189 18049155876498222264 20511986 3 17845649382261991718 21033648 29 17822288032757769030 21133410 127 17613157781592671220 21133410 230 18340193109295019744 21344244 78 18191854636405763962 22122407 14 18340502096581813355 23559900 14 18412265073434046946 23569914 2 17682634659127031597 249057 3 18272092703885064550 2838139 119 18411700946880736037 4066623 53 18201716232423373856 44317340 157 18341897441251855795 44555599 121 18271534104791439169 58902169 19 18059849550332146183 6371009 1 18130511846533305569 6898599 12 17986950954637897167 > 599.55 24.96 4.34 1.48 38.25 3.4 -0.06 6.83 7.53 -8.84 -0.92 1.38 0.65 2.37 > 1281.898 > 334.9 > 2 5 10 $$$$