3240114 -OEChem-04232405333D 38 40 0 0 0 0 0 0 0999 V2000 -2.3285 -2.0121 0.0221 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 0.8003 0.6629 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.5711 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -2.7009 -1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -0.0888 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 3.5135 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -1.3100 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -1.8758 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 -0.6992 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -4.2253 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.3760 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -2.9554 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 0.3522 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 0.2028 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -2.4436 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -1.0502 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 1.6591 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 1.5097 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 2.2379 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.2948 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 0.8618 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 2.0078 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 4.2007 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 2.8947 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 2.3628 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -0.0786 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -0.3427 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -3.0218 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 2.1679 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 1.9561 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -4.4644 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -5.0143 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 2.2343 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 3.7123 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 5.1999 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 4.3369 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 3.8731 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 2.8170 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 3240114 > 0.8 > 1 244 173 35 57 212 218 184 26 188 155 193 234 28 88 12 226 115 9 56 118 237 39 64 33 238 51 109 34 59 17 185 121 199 196 38 8 143 198 119 108 21 187 107 31 18 22 169 3 217 191 223 167 74 177 190 73 151 5 2 142 231 239 42 65 20 46 242 224 75 153 235 43 40 166 63 123 126 159 66 15 61 202 80 95 90 215 209 160 133 182 203 29 23 112 219 162 241 168 186 99 158 205 174 138 83 53 181 10 200 45 230 243 135 58 222 55 81 183 41 192 19 180 69 240 114 72 97 170 164 207 213 82 85 7 27 101 116 25 32 44 60 70 150 204 189 92 14 78 89 102 120 47 129 49 127 236 110 149 140 232 148 137 77 67 96 163 214 132 76 179 176 152 156 211 13 48 24 71 79 194 139 54 11 16 125 117 93 104 37 144 197 171 6 103 172 36 216 91 30 105 84 100 130 229 227 228 178 98 146 165 94 210 201 157 161 52 220 4 175 113 124 86 111 62 233 106 147 122 195 206 87 221 145 136 50 225 134 141 131 208 154 128 68 > 35 1 1.29 10 -0.88 11 -0.01 12 -0.07 13 -0.15 14 -0.15 15 -0.15 16 0.35 17 -0.15 18 -0.15 19 0.08 2 -0.08 20 0.81 21 -0.05 22 -0.15 23 0.28 24 -0.15 25 -0.11 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.4 32 0.4 33 0.15 37 0.15 38 0.15 4 -0.65 5 -0.21 6 -0.36 7 -0.57 8 0.58 9 -0.71 > 6 > 9 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 2 21 22 24 25 rings 5 8 9 12 15 16 rings 6 11 13 14 17 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003170B200000001 > 60.0588 > 45.688 > 100830 2 17970364808996298388 10411042 1 17401767922330687454 10670039 82 18191319367231143860 10937287 8 18340206297773287719 11135609 187 18337096888192736829 11135609 201 18343305876955324001 11477941 20 17698994412320171396 12107183 9 18262504902656598242 12390115 104 18410583911237597382 12422481 6 17386000651047265092 12788726 201 18122327236648762986 12978246 48 18262242247572820772 13103583 49 11386648455891272597 13140716 1 18262520286438551002 13583140 156 17022893562607364856 13911852 28 8790013256253178601 13965767 371 17968660402299120782 14142880 1 18334573560255727015 14251764 38 18411419540059123220 14251764 75 18056207869269397257 14347329 18 18412257359546098504 14429114 114 17977947114238043748 14508225 48 17406261609110086447 14790565 3 18409731785689826124 14848178 96 18341046307403270896 14849402 71 17977670805547093603 15142526 21 18046635504100092705 17780758 139 12179832892857303212 17834072 32 18409730625515860788 17844677 252 18263649635915613150 20715895 44 18267018350011124816 21033650 10 18045805604796516638 21401589 2 18334299734531537041 22950370 63 9151167684095566952 22956985 138 15806664712504790611 23379529 103 8574168171406328440 23559900 14 18130511843199083350 245318 6 18041577900229849196 283562 15 18336822113064385523 350125 39 18339363097146056171 474 4 18267298729828833179 508706 21 18056749060659514568 5104073 3 18113610210443372402 57724786 102 18266459793555604400 6034566 193 18271535199945023425 633830 44 18270679766654567646 636775 72 18125717036394795184 7288768 16 18187089425444307081 7808743 9 18411980273424330457 9849439 229 18337399223345231013 9981440 41 18408885131265700675 > 477.9 13.17 5.09 1.08 15.55 0.22 0 15.57 0.73 -4.39 0.39 -0.93 0.23 -1.15 > 1016.552 > 267.9 > 2 5 10 $$$$