16202726 -OEChem-04242409043D 53 57 0 1 0 0 0 0 0999 V2000 3.0000 2.6586 2.9376 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 1.6897 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 3.8428 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 3.8917 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 2.1618 -2.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -1.9274 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 0.2898 -0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -1.5048 -0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -0.6636 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -3.0224 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -4.1755 0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -1.0503 -1.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 2.5776 0.4073 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0496 1.6714 -0.8242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5146 2.7016 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9263 2.6392 -0.7214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5250 2.1945 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -0.7219 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -0.2310 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 -1.8247 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -3.0080 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.8662 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -3.0719 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.0249 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -3.1802 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -0.6704 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -0.0707 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -2.2453 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.1213 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.2866 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 1.4804 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 2.0521 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 2.1902 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 2.0299 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.8459 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 3.6025 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 1.1943 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.8977 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 3.6925 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 3.9034 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 0.3639 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.5333 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -4.0459 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -2.8301 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -3.9476 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -3.4831 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -3.1326 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -5.0229 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -4.1675 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -0.9071 -2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -0.3278 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 1.7325 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 3.1089 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 M END > 16202726 > 1.2 > 1 139 147 74 228 23 53 32 44 214 113 47 206 107 136 176 99 190 91 105 165 211 9 131 225 80 114 195 15 233 54 98 21 216 76 173 94 33 41 171 73 121 219 63 13 229 123 51 97 82 135 106 10 230 141 163 137 198 236 62 31 164 88 126 172 204 196 122 221 96 6 24 238 65 203 148 234 29 212 215 25 138 178 205 118 93 207 201 153 57 117 75 17 179 174 180 226 18 116 45 227 68 168 36 170 169 202 161 64 213 48 28 16 12 83 142 210 119 154 199 193 157 11 34 100 104 218 143 184 175 102 95 144 66 235 166 69 14 183 224 132 115 52 151 128 4 103 49 71 231 194 130 191 156 150 200 39 50 89 111 220 90 124 222 85 77 2 209 129 110 84 197 145 26 35 185 232 187 189 109 22 177 186 40 101 60 146 237 5 3 155 217 58 67 87 108 8 140 56 78 160 70 167 61 125 120 55 127 20 134 208 223 192 159 37 152 158 133 30 19 43 162 42 72 7 59 27 188 112 46 79 181 86 92 38 81 149 182 > 42 1 -0.08 10 -0.62 11 -0.9 12 0.03 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.41 22 0.7 23 0.18 24 -0.18 25 0.28 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.27 51 0.15 52 0.15 53 0.15 6 -0.36 7 0.05 8 -0.57 9 -0.57 > 7 > 20 1 1 hydrophobe 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 7 8 19 cation 3 7 9 18 cation 3 9 10 22 cation 5 12 24 26 27 28 rings 5 2 13 14 15 16 rings 5 7 8 18 19 20 rings 6 26 27 29 30 31 32 rings 6 9 10 18 20 21 22 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00F73BE600000001 > 71.5576 > 102.212 > 10439779 11 18193821670938905018 10498660 4 18334296513111061006 1100329 8 17906729198541435195 11059048 146 18195820565322760322 11112241 14 17342637179130919905 11513181 2 18272934907879411302 12156800 1 14578757374271724494 12633257 1 17977381634189130174 12788726 201 18336267954465173776 13122387 1 18336264643082181546 13140716 1 18119249716998319947 13402501 40 18268707393460999440 13617811 41 18261101990117848077 14081887 123 18410564098284441864 14117953 113 17326041854837273085 14363568 33 17181114625895109939 14790565 3 18049162173162409957 14840074 17 17679040209243734005 15001296 14 18115594875496114037 161222 619 17411599686765866296 17093844 170 18336543919499847324 20764821 26 18337389319044580064 23536364 44 17985573086553908406 23559900 14 18411135870380686484 238918 7 17984963041999107168 24941158 1 16917054561107965770 463206 1 17761498392684719199 469060 322 16877668950277586743 5047190 48 17331389286864121856 508706 21 18410852127565849578 5309563 4 18051695743714608111 6004065 56 17621302963946805255 6823239 73 18338802316404450348 > 611.25 9.89 5.51 1.72 0.02 0.08 0.43 -1.34 -1.05 -2.43 1.65 2.13 1.19 2.35 > 1327.823 > 342.3 > 2 5 10 $$$$