42764759 -OEChem-05052402113D 48 50 0 0 0 0 0 0 0999 V2000 6.5026 -1.5759 -1.1048 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 2.8840 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0038 -1.3893 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -1.9620 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 0.1964 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 0.1804 0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 0.3398 0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -0.4131 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -0.0069 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -0.6221 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.4928 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 0.8697 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -0.2334 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -1.2898 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.0728 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 -0.7578 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -1.0683 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 1.0948 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -0.2302 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 1.5879 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 -0.5752 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.6276 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 0.7529 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 1.4843 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9154 1.8353 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 3.6818 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 -2.7358 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -2.5088 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 1.7277 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -2.1756 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 2.0781 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 1.1561 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 -2.0910 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 1.7098 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -2.3690 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3110 1.1373 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3848 -0.0452 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 2.3449 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 1.2477 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 0.9944 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5080 2.0898 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 2.6933 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 4.6856 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 3.3113 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 3.7860 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5494 -3.2391 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -2.7826 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3079 -3.2754 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 42764759 > 1 > 1 3 8 7 2 9 4 10 12 11 13 6 5 > 36 1 -0.08 10 0.17 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.46 2 -0.36 20 0.08 21 0.08 22 -0.11 23 -0.15 24 0.37 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.57 5 -0.55 6 -0.57 7 -0.85 8 0.05 9 0.12 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 6 7 19 cation 5 1 6 10 19 22 rings 6 13 17 18 20 21 23 rings 6 8 9 11 12 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 028C89D700000001 > 90.2884 > 45.671 > 10 15 18412260662333360986 100830 39 18335704888779977829 10835480 77 18201433662830829920 11315181 36 17775284955243976009 125118 31 18410012127032963316 12516196 113 18202285796994798872 13073987 5 18260829254692410347 13533116 47 15410621324923728126 14251764 18 18261111906785318822 14461889 52 18335423495655650418 14598715 104 18342442730405537048 14849402 71 17417811807097662880 14856354 85 16733276702583606635 14933364 13 18412267216147454022 15183329 4 16443071590663247342 15419008 91 18338506470283181284 17093844 174 18260828190204879753 1768 4 17703790379282802216 17844677 252 18261123975785923541 18608769 82 18410578422565370323 20281389 69 18412826863402893308 21033648 29 18200581532729245921 21130935 74 18261955150694962026 21267235 1 18336558174354131399 21279426 13 18196376922433064342 21315759 40 16370725949942464187 21315763 129 18334019393257354749 21521721 280 17775288270526594962 23081809 10 16660371359173274566 23522609 53 17096957696667951612 23559900 14 17846489348615280673 23576562 1 12247096663432485170 24771293 8 18270108154607002988 249057 25 17095253522416674533 3383291 50 18114187488102641235 34797466 226 16773805796948216660 4073 2 18113628875722985091 4169191 19 17846779620218179208 44280117 145 18059571447685425919 444735 82 18411138078685375564 504843 32 17060329760185131495 5104073 3 18337112250788951723 58902169 19 13901903445305195304 59682541 35 18340205293178189386 636775 72 18272089341211106353 9953998 17 18411990161541469267 > 526.95 25.41 2.76 1.14 21.48 1.56 0.26 4.85 9.29 -3.86 -0.22 1.1 0.06 5.23 > 1118.599 > 297.2 > 2 5 10 $$$$