70108325 -OEChem-04262421573D 56 59 0 1 0 0 0 0 0999 V2000 -1.0319 -0.1704 2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 0.3631 0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -3.0958 0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 2.2762 -2.9691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 2.0843 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -2.0594 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4235 -0.8487 -0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5675 2.5655 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 2.4522 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -3.3576 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 0.6406 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -1.9291 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.9386 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -4.5542 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -4.3298 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.2290 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 1.2878 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.1094 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 2.0433 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 1.4395 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 0.6494 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -0.5411 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 2.9151 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 2.9941 -2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 0.5388 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 -0.6518 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 -0.1117 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 2.8001 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -2.1485 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -0.8957 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 3.5589 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 1.8578 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 1.6678 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 3.3715 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -3.5467 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -3.3031 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 -1.0595 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 -1.7928 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -1.0101 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.8515 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 -5.4578 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -4.7246 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -4.3027 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -5.1738 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -2.9753 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 0.3000 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 1.1812 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 1.9447 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 0.9154 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 1.1565 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -0.9679 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 3.5062 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 3.6570 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 0.9588 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.1590 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 -0.1981 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 20 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70108325 > 1 > 1 168 114 78 206 177 93 192 184 210 191 116 202 109 169 72 156 59 135 167 82 44 203 53 182 209 51 105 153 173 100 145 19 222 179 119 134 35 29 101 54 43 133 2 189 22 180 38 171 69 204 215 65 112 147 12 73 6 166 131 68 174 146 205 92 104 148 113 71 102 36 39 61 132 151 199 32 49 56 152 89 165 87 111 14 11 77 98 141 120 15 186 40 227 225 42 212 200 33 144 217 193 126 223 130 128 149 139 86 62 214 8 157 117 201 34 18 221 136 154 216 125 195 30 183 47 161 162 208 198 64 63 81 21 178 220 158 91 20 52 175 224 67 108 27 60 24 106 211 219 17 28 76 142 95 194 58 187 4 37 121 88 9 170 110 55 26 10 118 48 196 66 197 218 143 181 57 159 96 213 25 45 107 185 124 176 127 46 31 188 160 122 164 75 13 85 129 115 163 137 103 70 123 3 7 16 172 150 226 5 97 79 140 94 74 23 207 138 99 84 80 190 90 83 155 41 50 > 38 1 -0.57 11 0.63 12 0.27 15 0.27 16 0.14 17 0.12 18 -0.14 19 -0.15 2 -0.48 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.9 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.62 45 0.36 48 0.15 49 0.15 5 -0.1 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.3 8 -0.2 9 -0.2 > 9.8 > 7 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 18 21 22 25 26 27 rings 6 3 6 10 12 14 15 rings 6 4 17 19 20 23 24 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 042DC4A500000001 > 83.3711 > 35.522 > 10165383 225 18338515223642652197 105312 117 18262513681115843284 10764073 3 17845107314719216713 11101153 10 17752772600531186092 11443803 9 17532910750062110997 11582403 64 17170388499234998073 11833330 49 18043242638216961839 12058002 1 17772218377921614013 12160290 23 18121251811339591982 12293681 160 17844795989208687265 12788726 201 17895741997804545067 13004483 165 18045502164444931494 13149001 5 17985516014200485633 133893 2 17474954220645573826 14713325 29 18113897156707640975 15775530 1 17624380440815425697 15878777 1 13847096007174120073 17980427 23 15696902378480862891 1813 80 17902235837995331054 19958102 18 18336823104800586662 20600515 1 18126023782077529247 23419403 2 17842541118688245377 23845131 108 17767434316939552491 266924 78 17474400075749610117 3027735 51 18408318899878591614 3552219 110 17907605836085152280 376196 1 16882714428590939356 4409770 3 18337100246318799655 469060 322 17896056458198264467 484985 159 18271537403173185626 497634 4 18269013019223620500 57527306 92 16702028535399332097 59755656 520 18127708040738579152 9981440 41 17899694557612794324 > 534.83 8.82 5.06 2.78 20.07 5.78 -0.92 -0.15 2.61 -8.35 -0.4 -2.07 -3.95 1.99 > 1129.853 > 295.7 > 2 5 10 $$$$