5281718 -OEChem-04262412513D 50 52 0 1 0 0 0 0 0999 V2000 2.1258 -1.0258 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.8171 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -3.7489 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2473 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 0.9239 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8473 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 5.4245 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5836 -1.9718 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.6167 -0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7236 -1.4699 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3459 -2.2098 -0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3532 -0.1635 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8481 0.0953 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 -3.2957 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 2.0074 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.4400 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 3.3427 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.2153 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.1178 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 3.5542 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.6276 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.3015 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -0.2956 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.4866 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.6282 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -0.0794 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -2.1944 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -1.4199 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.3458 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.9087 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.0121 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -0.1810 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.2889 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -3.4982 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -4.2289 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.6562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -3.5016 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.9579 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.0328 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.4109 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 3.7801 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.1635 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.3505 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.4244 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.8084 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 1.5262 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -2.2441 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.5271 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -3.2397 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -2.9052 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 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 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 M END > 5281718 > 0.8 > 1 136 134 183 12 194 89 185 179 211 133 94 5 31 202 148 115 199 195 8 37 112 180 139 182 168 206 81 126 10 127 22 21 142 105 43 23 190 218 163 131 15 144 69 80 118 219 7 51 178 162 108 106 171 39 224 2 172 91 78 154 205 34 53 42 16 79 86 228 82 4 159 177 169 109 187 114 74 98 200 18 141 153 11 196 210 203 13 110 3 9 26 184 167 212 204 124 71 117 188 76 197 33 191 208 231 128 157 14 129 186 229 24 226 217 221 6 216 222 175 90 227 62 60 56 198 140 213 55 96 95 147 63 104 72 230 193 88 113 65 19 64 35 107 215 209 174 145 164 73 149 92 125 220 138 40 151 20 143 85 41 155 146 49 99 111 66 181 27 150 77 132 135 36 59 158 225 67 189 101 214 122 17 207 93 103 97 61 100 47 116 165 75 121 232 54 38 58 166 156 201 84 68 223 32 48 120 50 57 161 83 137 30 87 130 173 102 29 160 152 123 25 176 28 52 192 44 119 46 170 45 70 > 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 16 -0.15 17 -0.15 18 0.03 19 0.08 2 -0.68 20 -0.15 21 -0.18 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 6 -0.68 7 -0.53 8 -0.53 9 0.28 > 6.2 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 20 rings 6 23 24 25 26 27 28 rings > 28 > 5 > 0 > 1 > 0 > 0 > 1 > 16 > 005097B600000001 > 91.1368 > 76.186 > 10316853 100 18336263569398808891 10411042 1 18410573955118335130 10580692 12 18411138053268031929 10622 236 17414412194992412047 11513181 2 17551239892349069982 11719270 70 18122900095249946520 12107183 9 18270411490946242657 12166972 35 17894634738129373390 12553582 1 18339624677417507309 12788726 201 17971753272536369065 13008946 62 16453506227190602461 13383661 66 17559129678937674918 13402501 40 18408322198497520211 13533116 47 18199467843778396625 1361 2 18338233894019076961 13631057 29 18268995285329703744 13692114 37 17333074829287954696 13785724 45 18341903948480347381 138480 1 18410292531850316417 13955234 65 18054788644381098793 13989917 61 18194685002384008883 14866123 147 18053385393029880033 15320467 1 18410855494979244619 15352361 1 18411418384570274707 15400415 2 17474106983346066165 15927050 60 17764309839647718908 17492 89 18123469376533385358 1979834 28 18198329839815119649 20645477 70 18189889993388190209 21033650 10 16878502311525373589 21133410 171 17394962680057815243 221357 26 18412545371009605710 22849339 104 17476656273509573884 23559900 14 18337664317706889513 24771750 20 17754749551632585061 24893989 43 17485371410730682791 3004659 81 18113897160701570450 329604 57 18336830797313561230 3421961 26 18340766035065200769 3882209 13 17253109105785307707 46194498 28 17676766582400826501 463206 1 18408046221020679259 5309563 4 18411135814445514365 613672 6 18194374780662924861 6443956 14 18408602574078550085 7970288 3 18411980234891171279 > 529.27 14.35 5.78 0.73 17.53 4.96 0 -14.23 1.94 -4.22 0.62 -0.17 -0.02 0.75 > 1133.31 > 290.9 > 2 5 10 $$$$