86008514 -OEChem-12282200153D 47 47 0 0 0 0 0 0 0999 V2000 1.6321 0.9529 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 1.5475 -0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -2.4387 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 2.1736 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 2.4281 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 0.8008 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 3.8007 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -3.3733 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -3.2973 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -2.0597 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -0.3409 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 4.0454 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -2.3347 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -1.2303 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.1446 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -1.7619 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.0685 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 0.3665 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.5487 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 0.5713 2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.7747 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.2714 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 2.9473 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 2.3621 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 1.6595 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.7132 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 0.7383 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 4.5856 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 3.8762 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -3.7078 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -4.1431 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -3.0014 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -4.2822 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -0.4169 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 3.3014 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 3.9977 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 5.0358 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.1694 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -1.4329 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.4668 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -0.3848 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 0.4509 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -0.3143 3.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.3932 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 2.7596 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.8166 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 1.0467 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 3 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 86008514 > 1 > 1 71 79 157 97 51 34 128 116 174 127 56 149 161 178 113 10 140 112 87 101 78 15 4 69 66 182 185 123 105 33 5 92 11 181 37 81 63 133 70 106 159 110 68 144 147 139 52 137 117 24 7 130 172 72 76 167 29 134 86 58 39 25 173 132 2 28 138 131 93 175 188 9 17 35 6 194 88 83 126 168 38 80 177 12 18 3 109 95 145 183 104 21 27 91 41 59 8 74 163 30 189 98 20 171 54 190 111 57 115 67 118 150 152 143 23 26 36 85 75 176 46 184 121 77 124 119 122 22 142 73 125 40 169 44 53 49 136 90 103 193 94 45 43 191 148 31 16 141 179 96 47 187 160 60 55 82 153 107 146 120 48 32 154 164 99 65 108 62 102 114 166 84 89 50 100 42 165 135 13 162 192 14 186 170 129 64 156 180 151 155 158 61 19 > 22 1 -0.36 10 -0.14 11 -0.29 13 0.49 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 3 -0.57 34 0.15 38 0.15 39 0.15 40 0.15 41 0.15 6 0.14 8 0.14 9 0.06 > 10 > 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 6 7 11 hydrophobe 6 10 15 16 17 18 19 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 052062C200000001 > 50.6181 > 30.451 > 10498660 4 18409443700599996895 12035759 4 16827864088570121662 12038231 1 18338519612571636877 128993 33 18120090589816450781 13122387 1 18266176128467761445 14114211 80 18200051611121510909 14251745 187 18343018934252980328 17093844 170 18267574719800231316 17921350 177 15223720569496804076 19930381 70 13655055834584469932 23419403 2 17201084952975985584 23536364 44 17769688333109700406 238 59 17977105661139359313 2803657 2 16403933082629148395 3524813 1 17987517185529386475 3797600 57 17169576179306898291 > 414.56 5.94 5.07 1.68 2.48 0.96 -1.35 3.19 2.52 1.33 0.6 -1.06 0.39 -0.11 > 827.223 > 244.9 > 2 5 10 $$$$