110635 -OEChem-04172423543D 48 53 0 1 0 0 0 0 0999 V2000 -0.7505 3.2326 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 1.4582 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.9061 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -3.9194 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 1.3952 -0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.9817 -1.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 3.3792 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 2.2619 0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0017 0.0674 -1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1537 1.5441 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 -0.1217 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5430 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.9669 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 0.0650 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.9613 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -1.0199 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 3.3523 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -0.8911 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 0.3467 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -0.8550 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.1908 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -1.5770 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 3.8354 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -1.8841 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.3333 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -3.2178 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -1.2793 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -3.0337 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -3.1983 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 3.0263 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 0.0661 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.0275 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 2.2843 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.5953 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 4.0743 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 3.5988 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 0.0249 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0819 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -2.3117 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -2.3145 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 4.8750 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 3.7682 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 3.2115 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -0.1193 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -4.1251 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -1.7953 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -3.0585 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -3.7981 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 110635 > 0.6 > 1 4 6 3 5 2 > 36 1 -0.57 10 0.18 11 -0.33 12 -0.18 13 0.57 15 0.57 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.56 3 -0.36 34 0.27 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.03 7 -0.66 8 0.36 9 0.62 > 2.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 3 4 24 28 29 rings 5 6 11 12 14 18 rings 6 14 18 19 22 25 27 rings 6 16 20 21 24 26 28 rings 6 5 7 8 13 15 17 rings 6 5 8 9 10 11 12 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001B02B00000001 > 88.0978 > 61.263 > 10074138 170 18334858273268442403 10119406 146 17910112418034261382 10764073 3 16410742559729302758 11421498 54 17684678766520829452 11578080 2 15336540693429456720 11991303 11 18044383733512298046 121448 382 18121761864401865285 12160290 23 18192968500731976390 12549972 3 17987498339803709866 12553582 1 18197221562512630558 12643181 29 17979075982431518510 12714826 92 18407755954446367470 12788726 201 18263378017556732278 13004483 165 18337959007643634371 13135754 10 18335998483837782482 13140716 1 18338515364843179895 14844126 61 18338498799387058298 14955137 171 17474690806127590724 15420108 30 17197141068832446604 15439362 3 9438035735692632594 15775530 1 17628380193782398422 17980427 23 16557916774391139323 1813 80 18192157211670205398 20642791 268 17343227625432801738 20739085 24 17837492217138368992 21049683 118 17836616683444017585 21344244 78 17982744266046821947 22121540 332 15479902660306399304 22182313 1 17774728572116196086 23845131 108 17906458732004085345 238918 7 18125743205249688691 24941158 1 16742866879276564035 3027735 51 17967525744907184330 3380486 145 17983277502951927623 3383291 50 17911220738054684734 35225 105 18189327983710386073 3759504 43 18195247707091108644 4058900 60 17547018429239560352 4073 2 18270110207786025850 4340502 62 17907310849263394577 4409770 3 18411132498530418823 44802255 64 17460871787876779638 469060 322 17458635488125161920 484985 159 18262233314130405658 5104073 3 18337939105783251570 59755656 520 18121778327174768060 7097593 13 17766568219467910867 7288768 16 18053945047925720376 9981440 41 17700383950616045806 > 558.39 8.43 5.2 1.9 13.82 1.03 -0.15 -4.94 3.1 -8.86 1.2 -1.23 0.2 1.65 > 1270.162 > 289.1 > 2 5 10 $$$$