101416076 -OEChem-09042104543D 39 38 0 1 0 0 0 0 0999 V2000 -1.3698 -1.7174 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -3.0345 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 1.0544 0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3837 -0.0558 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 1.9606 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 2.8280 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 0.9644 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 1.8999 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 1.9886 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 1.9437 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 0.0800 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.0898 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -0.8983 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -2.6772 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -3.2468 -1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.5655 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -0.5862 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 0.3932 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 1.4162 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 2.6181 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 3.5446 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 3.4135 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.5128 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 0.3096 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 2.4565 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 1.4339 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 1.3465 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 2.7017 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 2.4613 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -0.4795 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 0.7055 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.6218 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -1.8445 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.3680 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -1.5580 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -1.5219 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -3.7108 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -4.0114 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -2.4570 -2.5757 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 14 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 101416076 > 1 > 4 38 100 15 19 151 51 62 7 85 87 88 45 113 104 127 63 52 137 18 131 2 116 31 140 66 96 146 91 136 40 81 33 107 67 76 43 133 150 77 56 110 74 65 109 34 27 103 60 29 142 3 68 84 112 139 20 80 61 59 9 78 64 97 120 128 57 32 115 99 46 75 48 124 58 37 42 53 90 22 79 72 71 50 102 73 1 119 148 17 130 143 28 135 44 11 121 144 24 25 129 12 54 70 125 94 5 83 92 149 16 39 35 89 10 122 108 98 86 23 93 8 117 41 118 30 95 101 132 21 111 6 114 26 134 105 14 47 126 123 13 82 147 145 141 55 138 106 69 36 49 > 11 1 -0.43 12 0.28 14 0.66 15 0.06 2 -0.57 25 0.15 26 0.15 3 0.14 6 0.14 8 -0.29 9 -0.29 > 9 > 4 1 10 hydrophobe 1 13 hydrophobe 1 2 acceptor 5 5 6 7 9 11 hydrophobe > 15 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 060B7C8C00000004 > 5.916 > 20.298 > 11321824 6 18267871755437868869 12553582 1 17401494139354423968 1420 336 18264768942578255466 14251711 518 18119257409084137554 14251745 187 17907882620962883006 15006816 218 18121783828806282420 15279307 12 17973745841004272484 15279308 51 18262518220585388940 19777482 4 18051664905886288038 20442098 301 18194691594683528292 20645476 183 17460342011839172020 20905425 154 17541939789256647954 23419403 2 17319847253718677647 23728640 28 18341330084318740051 257057 1 17550941928834056023 539174 4 17626419759927565123 6338986 31 17406266007071135671 84936 31 17700416871387161575 > 296.95 5.38 4.31 1.31 2.91 2.73 0.16 -2.05 -2.03 -0.7 2.05 0.12 0.71 -0.95 > 548.256 > 187.4 > 2 5 10 $$$$