5284607 -OEChem-09272321073D 79 80 0 1 0 0 0 0 0999 V2000 0.2340 0.4728 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 -0.1505 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 1.0373 1.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8115 -0.4606 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -3.8313 1.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6006 -1.3815 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -2.8552 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 1.4870 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -3.7067 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 2.9433 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 3.3608 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 1.9173 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -4.0229 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -5.2673 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 4.7937 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -3.8182 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 5.0766 -3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 5.0348 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -2.3855 -2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -2.1035 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.3644 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.7637 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.3435 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -0.5189 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 0.3305 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 0.8216 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.6546 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -0.0167 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.2263 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 1.4618 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 1.1276 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 1.9318 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 1.7651 3.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 1.1826 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -0.6966 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -0.6751 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -3.6032 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -1.1937 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.1525 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 -3.0888 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -3.0091 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.8452 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 1.3344 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -4.3882 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -2.7004 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 3.0734 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 3.6223 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 3.2436 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 2.6529 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 1.5455 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 2.9485 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 1.9253 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -3.4075 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -5.0673 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -5.3786 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -5.9798 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -5.5475 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 5.4980 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -4.5142 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -4.0913 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 4.9449 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 6.1065 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 4.4044 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 6.0323 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 4.9773 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 4.2993 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -2.9312 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -0.3766 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -1.2404 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -1.6912 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 0.0219 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -0.8272 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 -1.7751 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -1.9662 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -0.5055 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 1.6038 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 1.0095 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 2.4278 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 2.1310 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 16 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 58 1 0 0 0 0 16 19 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 23 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 33 2 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > 5284607 > 1.6 > 12 176 20 100 46 166 99 104 8 79 102 98 136 150 121 139 52 19 75 174 85 63 146 173 43 168 124 28 88 48 135 7 111 164 151 61 76 91 145 159 50 137 32 45 44 142 141 62 132 53 2 60 161 65 25 181 87 167 36 93 27 89 117 169 114 13 70 109 110 73 182 29 21 6 160 80 157 148 41 84 113 165 187 72 15 96 118 47 128 49 112 107 171 103 177 31 10 11 140 120 58 105 42 115 24 152 170 138 131 144 162 39 71 3 122 90 37 33 156 57 56 35 51 81 23 55 40 116 38 77 126 14 106 68 18 64 4 186 134 149 155 101 97 78 158 133 143 119 129 92 22 5 130 74 83 184 67 185 123 30 1 9 127 183 154 125 34 59 54 153 26 108 172 178 95 163 147 86 180 179 175 66 17 69 16 94 82 > 23 1 -0.57 16 0.14 19 -0.28 2 -0.57 20 -0.29 21 0.14 22 0.28 23 -0.12 24 -0.12 25 0.47 26 0.09 27 0.09 28 0.47 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 67 0.15 76 0.15 77 0.15 78 0.15 79 0.15 > 14 > 8 1 1 acceptor 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 15 17 18 hydrophobe 6 23 24 25 26 27 28 rings 6 26 27 30 31 32 33 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 5 > 0050A2FF0000000C > 54.5253 > 40.618 > 11582403 64 18054481661455661231 13383668 90 16881351090550676326 15145343 53 18052512427588379001 15264996 154 16685977116790280190 17974551 9 18409176497631942778 35225 105 18196345144223215995 469060 322 16622625386821530899 474144 1 16612503360423174359 4742675 86 16484703644544226891 50677037 204 15540358606758500432 550186 7 18116164268116725164 86090 222 18054539970491003827 > 667.39 8.04 7.53 3.97 5.92 1.44 -0.05 1.55 4.26 -9.95 -3.95 0.53 1.23 4.24 > 1345.699 > 391 > 2 5 10 $$$$