58124325 -OEChem-04242421263D 48 50 0 1 0 0 0 0 0999 V2000 5.1151 -3.5846 -1.2649 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 1.5838 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5478 -0.3290 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -0.4704 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.9199 0.9247 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 0.2745 0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0215 -0.1987 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -2.5108 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 -0.9744 -0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0436 2.3491 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 2.1705 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.1470 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -2.9898 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -3.2428 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 0.7859 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 0.2662 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -0.4625 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 3.5543 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 3.1401 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7642 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 4.5401 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 4.3347 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -2.0209 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -0.4604 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.9739 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -1.4133 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -2.6701 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -2.7948 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -0.5354 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -1.0361 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -2.4867 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -4.0673 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -2.7980 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -2.9866 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.3270 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -3.0193 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -0.2083 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.0262 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 3.7347 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 2.9871 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 5.1162 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 5.4783 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -0.3319 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 0.1389 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -2.2740 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 0.5154 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -3.9528 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -1.1770 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 2 0 0 0 0 7 17 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 M END > 58124325 > 0.8 > 1 153 156 25 134 164 230 48 162 163 45 159 123 168 191 219 90 201 170 178 199 26 63 151 93 238 111 133 240 197 119 30 69 18 213 186 205 117 167 83 158 231 144 118 227 155 160 241 200 70 212 198 173 91 54 5 86 202 98 67 138 215 174 29 131 143 235 176 154 225 141 104 218 113 188 28 148 171 65 161 37 237 74 223 165 127 187 182 132 23 136 52 60 56 147 7 61 122 95 166 172 175 78 51 145 204 121 49 149 112 115 236 39 207 92 157 129 105 13 184 189 110 220 211 22 66 216 150 234 8 152 101 185 99 194 120 36 169 68 20 3 44 77 125 32 180 179 221 228 214 64 84 43 203 59 217 108 94 137 88 58 6 96 224 135 50 14 35 31 116 10 106 190 79 38 80 12 55 53 97 226 34 142 100 24 21 33 130 17 46 242 71 81 193 206 72 11 85 87 57 208 229 124 40 27 75 15 192 210 222 62 183 109 73 4 19 209 89 2 232 114 76 47 102 107 42 139 195 9 140 103 126 16 196 239 41 177 146 82 181 128 233 > 34 1 -0.19 11 -0.15 12 0.2 15 0.72 16 0.4 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 30 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 0.31 6 -0.71 7 -0.8 9 0.36 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 5 6 10 11 12 rings 6 10 11 18 19 21 22 rings 6 20 23 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 0376E82500000001 > 55.8056 > 45.762 > 11069576 57 17767382931877626119 11488393 25 18117851116806688960 12107183 9 18341905052529860761 12160290 23 17620441667952663400 12553582 1 18335687326373822443 12788726 201 18043533794161078410 13533116 47 18127122203469284003 138480 1 18409727404480156460 14020679 6 18114755875832584971 14251757 5 17974284322470947500 14415361 349 17988353871171278990 14790565 3 17542226113273372893 15664445 248 18340219591235295500 17492 89 18194682794654488459 17818456 19 18060708282077798905 1813 80 18409167688457878056 19319366 153 17026275493208452545 20028762 73 16970836368531199895 20101258 96 18264216824231947272 20645477 70 17972297763084400333 22849341 161 18337691727871785369 23379529 103 18127695933564044638 23559900 14 18337662139709960697 23566358 27 18264212581167930645 314173 41 18408600366154032802 3421961 26 18410854395061090872 4280585 95 18335966611354867210 4394409 98 15599503901760719078 463206 1 18334584567924960654 4938544 92 9221500080672647014 6287921 2 18196927992427810314 6669772 16 17907868654088517412 9709674 26 18044648930979733579 > 516.71 10.61 5.95 1.25 6.82 3.45 -0.08 -11.05 -0.03 -5.23 2.37 0.28 -0.33 0.59 > 1111.66 > 286.5 > 2 5 10 $$$$