40490656 -OEChem-05102409583D 55 55 0 1 0 0 0 0 0999 V2000 2.9444 0.9330 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -3.2078 2.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -1.3232 1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 1.5918 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4127 2.2633 1.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0653 0.9979 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 2.3297 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 0.0879 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 3.5911 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.2198 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 3.6966 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -1.9478 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 2.5767 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.6294 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.4896 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 2.6030 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.9646 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.1021 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -3.3909 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 1.8830 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 -2.5412 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 -3.1442 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -2.5226 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 1.9498 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 3.0518 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.8120 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.4514 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 2.3109 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 1.4324 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 0.5327 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 4.5139 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -1.7990 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.7012 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -1.2933 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 -2.7143 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 1.5927 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 2.7299 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 -3.3313 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.8755 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 -0.5448 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.0839 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 3.2564 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 1.3123 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 0.9915 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.0777 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -0.5114 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -4.1750 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -3.8722 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 1.9711 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -2.5685 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -3.1550 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -3.1592 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 -4.1738 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -2.5722 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 -2.6293 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 40490656 > 1.4 > 1 155 139 84 2 76 94 17 142 8 91 57 63 149 51 38 21 112 80 19 54 52 56 96 157 107 5 159 12 106 126 132 40 16 39 109 152 97 14 99 113 151 85 145 66 150 34 92 49 148 70 78 46 11 128 95 111 123 4 48 140 161 129 61 102 31 7 130 18 58 77 71 24 22 44 163 29 89 131 53 13 137 69 138 62 119 147 90 43 42 104 67 60 28 32 108 135 27 36 121 115 35 124 20 116 88 154 74 164 3 110 23 136 45 30 98 81 134 59 50 153 10 64 120 93 41 83 82 25 144 125 162 72 68 146 160 141 100 47 156 9 26 86 55 114 158 87 105 37 33 122 75 15 103 65 73 143 101 6 133 127 118 117 79 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A000000001 > 14.5444 > 35.58 > 12156800 1 16048371221252842868 12596599 1 17916883355906552467 13122387 1 17329432740202227709 14251740 79 17904238895400002622 20397935 3 17477192835189027472 238 59 17697331968008565582 35225 105 17611722888747111030 6287921 2 17770517626664124615 > 455.72 6.13 5.83 2.11 2.87 0.03 -0.33 -0.71 2.01 1.25 -0.56 -0.97 -1.56 -0.09 > 872.55 > 277.6 > 2 5 10 $$$$