69081207 -OEChem-04182410503D 52 55 0 1 0 0 0 0 0999 V2000 8.5437 2.5826 0.9107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 -2.7369 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -0.9575 0.3405 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.5308 -1.3144 -0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 -0.3230 0.5812 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3378 -0.0532 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -0.7995 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 -0.4988 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -1.2742 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -2.0166 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 0.6892 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.3398 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -1.7370 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 -1.6335 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -0.3139 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7933 0.0478 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.6316 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 2.0554 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 -0.0042 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8996 0.7233 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 2.7641 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9412 2.1035 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 1.0237 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 -0.7409 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 1.3146 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 -0.4498 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 0.5778 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -0.3915 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 1.0195 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -0.3360 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -1.8794 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.5085 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 0.5810 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.7621 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -2.3418 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -1.0886 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -2.9903 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -2.0954 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 0.4118 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.1431 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -2.4419 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -1.9413 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.6661 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1529 -1.9789 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 2.5696 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7067 0.2115 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 3.8392 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7932 2.6761 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 1.5967 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -1.5403 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2303 -1.0215 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4161 0.7936 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 69081207 > 1 > 2 174 112 198 42 146 175 144 187 168 123 80 169 166 108 12 213 88 98 128 195 61 6 130 1 203 191 133 36 194 223 153 224 125 171 90 134 181 94 184 111 205 87 40 190 48 57 179 138 183 226 143 150 35 152 7 204 22 173 127 29 131 49 75 73 142 154 110 156 157 188 155 163 9 140 124 52 66 74 230 145 54 76 16 81 182 158 39 210 84 64 208 31 21 58 151 129 193 107 212 207 122 10 92 53 102 135 96 119 63 101 37 56 192 100 126 91 200 113 141 51 55 60 20 93 209 24 189 120 68 222 33 221 72 86 136 103 167 97 218 109 38 197 170 43 62 41 106 17 11 137 214 19 148 172 199 165 3 121 117 180 211 202 161 25 59 159 105 26 30 132 99 228 50 206 5 95 116 82 215 160 185 8 164 13 34 139 114 79 44 186 46 23 83 219 147 104 178 225 28 4 70 217 118 216 15 27 196 71 77 227 149 67 177 78 220 32 201 65 14 69 89 18 85 162 176 45 115 47 229 > 34 1 -0.18 10 0.27 11 -0.14 12 0.41 13 0.14 14 0.57 15 -0.17 16 0.12 17 -0.29 18 -0.15 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 3 -0.81 4 -0.55 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 52 0.15 9 0.27 > 7.2 > 7 1 2 acceptor 1 3 cation 1 4 donor 5 4 5 11 14 16 rings 6 11 16 18 20 21 22 rings 6 19 23 24 25 26 27 rings 6 3 10 12 13 15 17 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 041E187700000002 > 64.9996 > 35.612 > 10 15 13118285875516475106 10454371 7 18271811172826112489 106641 1 9079110039341276366 10669705 176 18341615901591958414 10670039 82 16773801355572237921 10835480 77 18409728452431227187 11315181 36 17988927782466262123 11386260 185 17703794747819248520 11408170 132 18338803295609456406 11409948 41 16486429681713266910 11421887 45 18263064558397627125 11456790 92 13912597278327663548 11638347 137 11602816896289050296 11991303 11 16702007712981039565 12082328 90 18410855473572746439 12166972 35 10879982580211590195 125118 31 18187368770481735676 12539765 74 17749401360373087010 13383665 225 17896619310037403612 13673619 4 13110962011468834850 14251757 52 18334010597438541712 14400156 413 17846777456240874144 14933364 13 18411982455594601803 150020 25 18202004335135118220 15183329 4 18201438039286012235 15198563 99 17846230904013847600 15461852 350 17846774127376500839 1577012 14 18260825986369932931 15849732 13 18131634508493820780 16989713 51 17845083160014023071 16994733 274 18113898247375984016 1754908 1 11746938702561415220 1754911 235 18343584036222465604 1818759 1 11887671801175336325 18335252 114 17918275355593468448 195137 175 18408889512253427425 2026 5 12391526252200669660 21150785 3 17346599677260791952 21792934 111 18413099556189621848 23559900 14 18272639165933348793 23576562 1 17916291909251746037 24771293 8 18114463448419912564 25025965 108 7925330902638548297 3178227 256 13334742327725492014 4073 2 18113622274690840267 44280117 145 18265615575069375935 445580 37 18412830162133118033 44802255 64 18273211985743228743 4516262 110 17823126836641119407 5219985 9 13973968701237653874 5265222 85 18343018909111573727 5758199 1 17749108885140560771 5937810 71 18130794413139409809 6328613 192 18409167684637463017 636775 72 18333448742570574381 6475588 51 18336825291129538901 6691757 9 15430040993513425563 68570916 9 11747523659753077274 9980921 7 17822286831528501765 > 541.69 32.6 2.46 1.04 6.48 0.63 -0.18 18.28 -8.54 -2.05 0.31 1.11 0.01 1.68 > 1154.892 > 302.3 > 2 5 10 $$$$