1550607 -OEChem-05072405083D 44 45 0 0 0 0 0 0 0999 V2000 -0.4637 -0.4277 -1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -1.0603 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 -1.3446 0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -2.0171 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.7698 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.7952 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.9405 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.3842 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 -1.7720 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.4175 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 1.6358 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 0.0938 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 1.1709 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -0.1909 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -0.7439 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.4590 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 2.0000 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 2.6646 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 2.1360 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.6802 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 0.8503 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -0.5953 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -2.8254 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 -2.3700 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -0.5161 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.0245 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -2.2069 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 0.1560 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -2.4379 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -2.0784 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -1.2715 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -0.4780 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -2.1969 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -1.8067 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.1094 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 3.0677 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 3.5156 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 2.2652 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 3.0284 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 2.4268 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 1.4061 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 3.0154 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 2.7401 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 1.2231 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 M END > 1550607 > 1 > 1 176 112 119 190 54 34 159 116 72 4 88 48 103 80 12 53 8 35 189 126 7 102 183 171 186 101 178 15 151 125 156 75 162 6 13 181 153 31 131 168 47 55 180 137 108 60 17 167 85 132 9 93 139 61 2 130 32 26 11 175 172 97 38 146 56 65 127 187 3 81 66 46 134 43 124 142 154 62 73 16 123 40 68 163 173 18 95 28 23 37 49 128 79 92 44 185 33 39 145 59 129 29 98 27 19 10 58 164 120 20 94 136 70 83 5 143 84 22 166 170 45 77 114 118 57 69 117 96 174 138 121 141 63 105 149 21 30 104 99 82 161 71 157 67 148 150 152 100 135 165 50 113 24 188 147 86 91 41 106 107 182 184 36 76 14 89 158 191 25 74 52 133 90 64 87 169 115 140 111 110 122 78 144 177 109 179 51 160 42 155 > 29 1 -0.36 10 0.14 11 -0.28 12 0.08 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.23 20 -0.18 21 -0.14 22 0.71 27 0.15 28 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 4 0.14 43 0.15 44 0.15 5 0.14 6 -0.28 7 -0.29 8 -0.29 9 0.42 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 3 acceptor 3 11 18 19 hydrophobe 4 4 5 6 8 hydrophobe 6 12 13 14 15 16 17 rings 6 2 13 14 20 21 22 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0017A90F00000001 > 57.5784 > 35.568 > 11089746 13 17846771919119796718 11135609 149 15050354215216275748 11973863 73 17459737135343429050 12107183 9 18266740173337078674 12467345 10 18410293614060515867 12596602 18 16951130715527965745 12670546 177 10375882873932101443 13402501 40 18341895191148051785 13403585 85 18412824724540783145 14223995 32 18120088382182850405 14251732 17 18411983529320595119 14251758 9 18201723933805299342 14251764 38 18342465858867670953 14466204 15 18409729534599267011 14790565 3 17617098453316248524 14951699 99 17986384701912868608 15238133 3 18187093831590246357 15256400 18 18410858754658319373 15475509 84 18060702776035584544 16120349 21 18267866073961241802 1813 80 16950277438453751518 19489759 90 18408886248315646435 20429552 37 18342461391985573638 21033648 29 17989194967205830753 21279426 13 18338235951435226686 21315764 268 18339919428529085169 238078 22 8358264735286678407 3117164 225 18411133654140209618 351380 180 18410857702876582839 4214541 1 18409730673119151657 5104073 3 18337375116099649720 5283173 99 18410291380825766985 6328613 192 18336554893099474252 8217 86 8862649214602220757 9965369 4 18408881819850793523 9981440 41 18411990144166888987 9995097 60 18342738494537617622 > 435.14 14.92 2.75 1.15 5.99 0.76 0.16 1.72 4.02 -2.97 -0.03 -0.84 0.03 0.36 > 901.956 > 248.4 > 2 5 10 $$$$