70901818 -OEChem-04192415303D 44 47 0 0 0 0 0 0 0999 V2000 1.7694 -1.1513 2.4548 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -2.6603 1.8296 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -0.6123 1.1240 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 1.0721 -0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 3.3980 -0.5887 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 1.2202 -0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 3.0299 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 2.2170 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 2.9773 0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -0.9863 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 3.0227 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -1.9381 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 0.3776 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 2.3729 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.1198 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 0.0087 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 2.4866 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -1.3408 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -3.2444 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -1.5944 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 0.7553 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.6472 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -3.5991 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -1.1653 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 0.1147 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 2.0808 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 -2.2334 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -0.9533 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 -2.1272 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 2.3776 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 3.9259 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 0.3237 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 4.3488 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 -0.6117 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -4.0038 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 0.0685 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -2.9234 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -4.6161 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -1.3040 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 1.0114 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 2.4702 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 -3.1481 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3729 -0.8713 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 -2.9588 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 9 17 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 15 32 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 70901818 > 0.8 > 1 99 8 43 119 107 231 150 190 120 234 106 208 50 21 70 240 174 84 78 183 146 22 212 97 198 143 168 4 36 102 57 51 125 49 48 134 69 205 177 226 63 40 87 248 159 230 88 19 24 241 236 223 176 140 182 89 20 191 211 28 220 65 83 66 117 178 27 91 235 200 137 75 95 218 201 189 188 64 242 47 246 12 173 67 29 90 207 9 72 192 76 123 79 197 39 185 45 243 187 18 77 55 46 154 136 17 53 193 217 100 171 74 68 56 62 2 167 142 181 221 11 16 186 247 34 131 13 109 210 26 164 145 216 169 10 228 44 113 206 147 195 73 103 114 30 93 42 135 209 215 41 196 139 239 6 52 108 180 118 5 58 227 166 151 170 144 94 148 129 32 224 110 80 203 213 225 98 204 101 81 238 116 179 122 15 202 23 121 61 128 153 86 194 3 157 105 7 161 237 133 35 149 33 111 245 244 141 219 14 85 163 229 214 60 25 138 127 82 130 175 162 96 38 199 31 155 124 37 71 54 132 232 115 233 126 222 172 152 160 165 156 92 104 184 112 249 59 158 > 41 1 -0.34 11 0.55 12 -0.14 13 0.31 14 0.05 15 -0.3 16 -0.02 17 0.72 18 -0.15 19 -0.15 2 -0.34 20 1.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.34 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 -0.62 7 -0.23 8 -0.42 9 -0.62 > 6 > 7 1 5 donor 1 6 acceptor 4 5 6 9 17 cation 5 4 7 8 14 15 rings 6 10 12 18 19 22 23 rings 6 16 24 25 27 28 29 rings 6 6 9 13 17 21 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0439E03A00000001 > 78.4785 > 35.522 > 10369192 42 17630302329386479144 108634 29 18114748255816569138 10864689 126 18113622275128703027 11118852 30 18267860769111959821 11421498 54 17775009028315616144 114674 6 18408042926596088467 12035758 1 18271225202575212280 12156800 1 15964350614187289160 12422481 6 18199442468731836490 12596599 1 18269556031332101129 12778500 126 17488763202443798393 1361 2 18196655309856114791 14251757 5 17475242301455981422 14681488 357 18341622490119393471 14863182 85 18265619968778585588 15927050 60 16897928860627013029 17909252 39 18200326445862881158 1813 80 17821731663184973013 1979834 28 18268432506695062873 20028762 73 18126279989544995942 20775438 99 17687416319131067637 20775530 9 18340771420895791119 21197605 99 17759526960073223395 22113638 7 17616243019688007101 23379529 103 17695360178630454782 23559900 14 18341891840825258093 3117164 225 18127990628555535545 3737641 26 18343309153793518877 394071 54 18410013278104843099 463206 1 18048875496916681923 6287921 2 18342459265775860095 6823239 73 18269273469728553806 86090 222 17823433741481225059 > 545.1 9.65 4.83 1.68 12.94 0.51 -0.29 -4.5 -0.86 -2.95 1.28 -1.21 -0.51 1.79 > 1205.825 > 291.8 > 2 5 10 $$$$