70176481 -OEChem-04252405513D 56 59 0 1 0 0 0 0 0999 V2000 -1.3717 -1.1273 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 1.2811 -0.2140 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6191 0.3340 0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 1.1737 -1.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 0.9343 -0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7672 0.2097 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 2.3822 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 2.4226 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 0.9075 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 0.0423 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -0.6618 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -0.3703 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -1.1179 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -1.6427 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 0.4310 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -1.5534 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -0.7828 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 -3.0226 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 0.0490 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.9354 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7084 -1.1342 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -1.3027 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 0.6546 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -3.5427 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 -2.6828 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 1.4075 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 2.7817 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 2.5128 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 3.3527 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 0.9171 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 -0.2202 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -0.6019 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 3.0488 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 2.7169 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 3.3684 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 2.3052 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 1.8164 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 0.4094 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.6053 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 0.5838 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -0.8616 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -0.3131 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -1.9000 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 1.3559 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -2.1849 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.7068 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3873 0.6731 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 -2.8563 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 -1.4316 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 -0.6473 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 -4.6172 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9772 -3.0878 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 0.9546 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 3.4064 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 2.9082 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 4.4214 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 23 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70176481 > 1.2 > 1 136 80 49 69 46 112 189 88 127 101 204 195 122 168 163 144 52 108 23 154 64 140 177 197 106 25 104 42 198 137 22 45 4 151 61 90 199 63 209 15 208 148 171 85 47 119 36 194 192 2 164 176 84 71 109 121 12 92 26 190 173 150 200 186 81 62 99 96 183 105 40 196 203 124 146 67 16 158 152 155 8 102 72 188 201 68 132 9 175 115 82 181 19 138 131 202 89 139 58 184 191 110 94 134 29 143 169 178 93 14 185 182 125 83 28 103 165 156 31 73 174 51 162 149 54 157 55 78 53 107 66 38 207 59 167 145 43 17 7 27 179 86 18 11 75 3 20 97 91 79 77 100 170 6 37 60 33 120 141 5 21 205 44 48 133 172 111 65 113 116 41 74 118 147 206 180 39 114 32 13 129 35 10 142 87 123 76 161 24 153 95 128 135 30 159 34 57 50 130 98 117 187 56 166 70 160 126 193 > 41 1 -0.57 10 0.14 11 0.57 12 -0.14 13 0.2 14 -0.14 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.31 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.73 39 0.37 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 8 0.27 9 0.27 > 9 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 5 2 5 6 7 8 rings 6 12 15 16 19 20 21 rings 6 14 17 18 22 24 25 rings 6 4 23 26 27 28 29 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042ECEE100000001 > 74.6182 > 40.597 > 100830 39 18409729530178192900 10165383 225 18341053996408133217 10299344 5 18259988167674215982 10319926 262 18342728628955346024 10670039 82 18333728022670439929 11103572 95 18197210348975792186 11578080 2 14472799574219445817 12082328 90 18412824686065607678 12645989 146 18270116958688430359 12741549 16 16917073304698784547 13782708 43 18272372022291969582 13885169 127 18409448077329920130 14347332 77 18340487867619139079 14394314 77 18409731725750175416 14856354 85 18334299772758870839 15021287 119 17095252405794203884 15119646 104 17168135699574856210 15183329 4 17676483948041096442 15352257 5 18408322177497177378 15419008 42 17985832523383199044 15439362 3 17910115707825826245 15890870 6 18194117409824440429 23522609 53 18043841769392356884 23559900 14 18193269913632774641 3004659 81 18040432222762680282 397830 11 18059001891713737296 4046055 25 18113900430000612172 531348 171 18408887326078170123 559249 180 18412263925944087794 9831232 110 18200604580236426454 99344 41 18336544924739245634 > 575.99 24.18 3.74 0.98 52.05 0.02 0 11.39 0.5 -7.68 -0.24 -0.48 -0.12 -1.09 > 1239.929 > 316.1 > 2 5 10 $$$$