90462880 -OEChem-09272321123D 64 65 0 1 0 0 0 0 0999 V2000 -4.5144 0.1114 1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -1.0284 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 2.0009 -1.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 2.5438 -2.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 0.0784 1.4390 N 0 0 1 0 0 0 0 0 0 0 0 0 5.1673 -2.8230 -0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.0972 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -1.0501 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 1.2133 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 0.8948 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.4002 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 1.8715 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -0.7789 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.1979 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 1.5432 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 1.8049 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 1.5093 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 2.4214 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 -0.4386 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 -0.8521 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 0.5666 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 -2.2031 -3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -0.6365 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -0.0990 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -2.1117 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -4.2384 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -1.9580 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -1.3896 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 1.0077 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 1.9393 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 0.6220 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.1109 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -0.2061 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 2.2549 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 2.7471 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -1.0023 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -1.7252 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.6755 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 0.8756 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.9760 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 1.9013 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 2.0772 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 2.7867 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 -1.3630 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -0.6649 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -0.1999 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.3906 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4409 0.1759 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 0.8134 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 1.5021 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -2.8715 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 -2.1047 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -2.6837 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -0.5118 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -0.2448 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -1.1521 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 0.4094 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 0.2987 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -2.2028 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -2.5709 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -2.7178 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -4.3897 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -4.7163 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -4.7460 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > 90462880 > 1.2 > 1 35 10 44 31 27 40 50 52 37 7 25 26 34 20 53 47 41 4 54 13 51 23 29 45 33 38 11 22 36 16 19 32 21 17 39 8 48 49 43 15 28 5 6 12 2 9 55 46 24 14 42 18 30 3 > 22 1 -0.56 10 0.18 13 0.28 14 0.28 15 -0.33 16 -0.18 17 0.45 18 0.14 19 0.28 2 -0.56 20 0.28 23 0.27 24 0.27 25 0.27 26 0.27 3 0.3 4 -0.71 40 0.27 43 0.15 5 -0.81 6 -0.9 61 0.36 > 13.2 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 3 4 15 16 18 rings 6 7 8 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 05645AA000000001 > 43.0977 > 45.671 > 10319926 262 15913332377300241022 10554248 39 18187650236962924741 11135926 11 18188776192472734020 11763715 3 18131342025263131872 12403259 327 17346875659401735818 12422481 6 18342461383564060689 12596602 18 16558738045400680810 12623949 98 17170703208832546459 13533116 47 18336840748299041081 13583140 156 16805869784432414779 13617811 41 13984950683763781395 14251764 30 17897456003889707074 14429115 67 18130488812845516038 15806764 133 17022620888097823821 17349148 13 18270390698011952167 1813 80 17968664809447314624 19752476 56 11025801943065268894 20567600 254 10807639074896083162 20645477 70 17894633690521323560 20693207 138 16660936555130821753 20775530 9 18194962934022951074 21065201 7 16414930745701351325 22182313 1 16588577721167186669 23557571 272 15913054282473289533 23559900 14 18187651284196505642 46194498 28 16661223553852141636 5104073 3 16916773102515039618 5281201 14 16588300639557365653 57091435 61 10231464169450822234 > 503.41 13.53 3.28 2.96 8.18 3.57 -0.84 6.24 6.11 -4.64 -1.2 2.6 -0.14 -5.1 > 1001.243 > 299.7 > 2 5 10 $$$$