1102489 -OEChem-05201302453D 45 48 0 0 0 0 0 0 0999 V2000 4.3779 0.9921 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -0.8588 0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 3.4239 -0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 -1.9130 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -2.2825 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 1.1863 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -2.3199 -2.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.9561 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 2.2351 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 0.2762 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 2.3929 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 0.9165 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 0.5012 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 3.1311 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 1.3899 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 2.6938 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -0.3831 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 1.9523 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 -0.6454 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 1.6900 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 0.3911 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -0.2585 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -0.6462 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -1.0901 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.9068 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -2.3508 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -2.7592 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 -2.6700 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -4.0445 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -0.5002 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 4.1340 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 3.3712 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.2047 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.9696 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 2.4956 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 0.1937 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.0176 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 -0.7738 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -3.0144 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -3.7441 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -1.7022 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -3.2332 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7273 -3.9744 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -4.6225 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -4.5527 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 1102489 > 0.8 > 1 169 199 151 79 157 46 205 119 247 95 241 78 216 197 31 196 163 89 175 225 127 58 226 88 77 34 128 191 182 176 117 68 74 178 47 38 222 7 155 19 212 207 177 168 210 29 224 20 249 66 96 180 6 209 161 108 187 173 202 52 153 76 97 72 223 61 56 185 130 203 33 41 107 54 99 62 206 141 174 75 162 111 35 55 49 230 129 204 15 118 60 248 114 240 112 94 8 67 250 104 246 139 159 116 43 150 211 145 167 86 245 93 195 208 179 109 51 126 143 101 227 103 134 73 231 39 214 194 137 70 166 215 28 142 164 181 165 27 213 98 100 183 186 16 131 220 42 71 63 123 4 242 172 219 121 140 84 160 149 80 122 53 189 136 102 228 83 146 32 200 91 9 232 82 3 59 152 133 106 81 235 92 36 221 17 50 105 11 48 135 110 5 229 218 144 30 12 44 184 233 193 40 190 201 69 64 2 192 14 37 251 148 87 125 237 25 236 138 65 234 171 124 120 18 158 252 238 188 156 198 21 239 132 10 57 23 217 244 90 154 26 45 147 243 13 113 170 22 85 115 24 > 42 1 -0.17 10 0.54 11 0.54 12 0.12 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.1 26 -0.15 27 -0.15 28 0.66 29 0.06 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.4 42 0.4 5 -0.57 6 -0.24 7 -0.9 8 0.09 9 0.09 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 5 6 8 9 10 11 rings 6 12 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 8 9 13 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0010D29900000001 > 117.0183 > 50.838 > 10864689 126 18125727781337080311 10883706 89 12534523176878758364 117089 54 18337397144333620707 11796584 16 18338791217602380592 11963148 33 17906729559377684847 12422481 6 17632579335761974135 12623949 98 18270969054261049132 13782708 43 18202839967855952923 14211702 104 18410855490330459979 14347332 77 18339079397550619207 14420673 8 18339924805722176999 15183329 4 18335981974030755154 15510800 12 18130229238408649254 17492 89 18338233898894195173 1979834 28 17131833127986109766 20398071 356 18409450323450525947 21267235 1 18334576833247971361 21682296 61 18411419535938449947 22393880 68 17968360317598660613 23522609 53 18120965870003673060 23559900 14 18411408519231505673 25122255 55 18411140251247211307 2748736 6 9871474188186588651 2838139 119 10665234778056924376 3004659 81 18188494576014809596 34797466 226 12685091449926876617 4073 2 18410572894272040793 44062 13 18336263457803265181 50009960 94 18117250684669063418 5104073 3 18272932751937599817 513202 73 18337954593198371991 59755656 215 18263355885352742893 7970288 3 18336540538891496434 86090 222 17059787594380386566 > 557.5 16.68 4.37 1.2 1.88 1.3 -0.34 16.92 -0.02 2.21 -0.46 -1.5 0.8 1.7 > 1245.815 > 293.7 > 2 5 10 $$$$