20923165 -OEChem-05032420503D 52 54 0 0 0 0 0 0 0999 V2000 -3.1324 -0.0462 -0.8633 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 0.8016 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -0.8760 -0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 -2.3154 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 1.3673 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -2.2034 0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 0.8812 0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.6983 -0.9358 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 0.1951 1.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 2.3059 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 2.3593 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 3.0630 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 2.8787 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.1225 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1521 1.5735 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -1.7907 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 -0.9519 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -1.6083 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -2.1317 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -2.8000 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.9702 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 0.6751 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -1.0924 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 1.1982 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 0.1349 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 2.4752 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 2.6099 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -3.3721 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 1.4604 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 1.9942 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 3.4062 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 0.7055 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 2.7104 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 4.1309 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 3.0275 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 3.8935 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 2.9260 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 2.2585 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 0.5246 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 1.5985 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3272 2.0110 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -0.1696 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -1.2252 -2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -2.5756 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -3.4600 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -3.7745 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 3.3397 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 3.5892 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -4.3505 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -3.1987 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -3.3731 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 1.5428 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 20923165 > 1 > 4 195 252 191 261 140 243 33 169 46 170 88 133 214 127 173 97 224 230 70 48 231 52 84 182 136 220 218 256 86 119 229 89 188 118 168 129 123 147 54 153 202 163 7 96 148 155 211 242 179 248 111 164 177 161 150 71 254 174 192 171 200 223 139 235 196 12 66 73 106 180 117 56 77 246 201 38 209 135 69 205 225 249 85 143 43 175 219 75 190 258 60 50 78 260 87 108 234 238 130 134 39 99 199 68 212 18 228 240 189 178 126 165 76 16 40 67 142 107 154 167 112 239 14 103 245 157 204 146 113 251 222 15 11 1 132 141 203 90 45 185 61 32 227 162 80 22 250 152 233 210 237 104 25 213 42 92 95 115 58 193 121 114 82 28 207 116 217 94 53 63 144 186 10 105 51 64 137 101 13 35 8 183 3 151 122 6 166 31 23 197 172 184 159 36 65 247 176 138 29 41 257 72 17 34 259 19 236 91 125 30 79 83 59 215 187 194 57 47 26 181 74 216 102 158 21 100 20 131 109 37 160 110 62 120 49 255 98 232 44 208 156 24 226 9 241 2 244 128 145 149 5 81 27 221 253 55 93 206 198 124 > 32 1 1.45 10 0.36 14 -0.01 16 -0.14 17 -0.15 18 0.44 19 0.08 2 -0.65 20 -0.15 21 -0.15 22 0.54 23 0.54 24 0.09 25 0.4 26 -0.15 27 -0.15 28 0.28 29 0.16 3 -0.65 32 0.42 4 -0.36 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 6 -0.57 7 -0.91 8 -0.42 9 -0.62 > 7.2 > 12 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 3 10 12 13 hydrophobe 5 8 22 23 24 25 rings 6 14 16 17 19 20 21 rings 6 9 24 25 26 27 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F431D00000004 > 77.6003 > 61.031 > 10074138 170 17894919568087628123 10319926 262 18333735732316688370 10928967 22 8286200539372884864 12107183 9 18337659816644493378 12549972 3 18193301644429976218 12596602 18 17387400462429924272 12633257 1 17821732744983624332 12788726 201 17682701840329728507 12892183 10 18262798600804342518 13103583 49 17749937943442371338 13140716 1 18335143068191906798 13402501 40 18273492385902071913 13590594 115 16973939722857476750 13965767 371 17969499312396312028 14178342 30 18187365484520368398 14251764 38 18341892995923462664 14849402 71 18267308621376139574 14955137 171 17251744560283955931 20715895 44 18269552745497730617 21033648 144 18334566936851595966 21033648 29 18059282254214348554 21344244 78 17616577203305605307 21401589 2 18342459240264441457 23379529 103 11026062540053129016 2838139 119 18059286548627983861 3117164 225 18334850577130477890 3737641 26 8574415543877958892 3886686 26 17895462636200080074 392239 28 18265071175748930745 4340502 62 18263658277463561809 474 4 18267306439342563439 5081480 168 17057282966852698644 5104073 3 18187637042591543026 5372103 7 15194126462985330746 6004065 56 17832714843928835827 6328613 192 18409176511270101348 7288768 16 18408886218066206969 9981440 41 18412542124219980563 > 556.37 12.97 4.31 1.67 4.22 0.34 -0.11 -10.59 -4.66 -2.85 -1.77 -0.3 0.2 1.14 > 1183.975 > 314.3 > 2 5 10 $$$$