69124194 -OEChem-03282410183D 56 59 0 0 0 0 0 0 0999 V2000 -4.5169 0.6278 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -2.3981 -0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.7467 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 0.8780 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1790 1.1526 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -0.7551 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 0.0447 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2300 2.0694 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9640 0.7508 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1875 2.0829 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 0.7098 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 0.1931 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -0.9030 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -1.3549 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 -2.3531 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 -1.4113 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -1.2376 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.2542 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -2.0528 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -0.0859 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -0.9010 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -1.8843 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -0.4243 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 0.3645 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 1.7564 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 -0.2943 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 2.4893 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 0.4387 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 1.6682 2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7714 1.8306 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2316 -0.5531 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3577 -0.6215 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7463 1.6929 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8429 3.0702 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8830 0.1580 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6253 0.9302 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9534 2.9093 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2261 2.1999 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 -0.0557 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 1.5494 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -1.7575 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -0.5249 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -3.0643 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 0.3548 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -2.8311 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -2.5323 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 0.1575 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -1.3515 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 2.2807 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -1.3784 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 3.5731 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7764 -0.0743 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 2.3819 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 1.0614 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 2.2574 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6799 2.4013 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 69124194 > 1 > 10 69 101 156 148 34 82 99 64 71 17 48 47 143 59 22 116 53 150 88 104 91 61 95 90 100 16 37 128 155 67 109 89 124 80 125 118 66 65 137 56 151 46 36 123 55 85 75 63 14 149 54 134 57 107 108 138 92 78 98 84 94 147 114 29 106 105 23 111 8 152 81 154 21 153 19 131 31 45 51 40 68 96 141 115 144 74 135 87 52 35 140 76 13 41 103 60 139 129 30 50 28 126 130 73 27 3 112 102 9 77 33 79 43 127 83 133 11 157 72 44 117 24 146 86 120 7 142 58 110 42 12 39 121 132 26 70 62 136 97 4 5 6 25 49 18 122 15 93 119 1 32 2 38 113 20 145 > 37 1 -0.57 11 0.33 12 0.45 13 0.24 14 0.05 15 -0.01 16 0.43 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.08 21 0.08 22 -0.15 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 -0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 56 0.15 6 -0.57 7 0.27 8 0.27 > 10 > 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 2 6 14 15 16 rings 5 5 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041EC0620000000A > 78.0159 > 40.602 > 10 15 17167579376191495335 10429389 143 17530958044219714677 10533779 47 14274015455907325329 10625338 86 18040723567653599193 10816530 90 18342171211548108344 11135609 127 18130785716320920320 11386260 185 16988836219975986256 11411753 3 17701247272801180138 11456790 92 13767929022163234981 11607047 141 17241037683903960322 11607047 74 12534472723661471794 12047536 79 15503480549487987627 12120059 9 15985107397604543046 12838862 33 17846493739005709034 13383668 254 16153985863248225343 13530399 1 17531540896888569180 13540713 4 12613847481371490890 13668630 136 12967131592593306411 14251757 52 18040715870175489920 14251920 17 18187363213527206549 14344974 52 18408322216431237255 14931854 50 17846785078941855185 15064981 194 17988930028813311587 15183329 4 17775007872963975866 15347590 135 12973879303890298724 15350500 55 18113899343193732047 15461852 350 18201998863658351135 15510800 12 11167941398576555365 15840311 113 18113621166899987830 16728433 281 18200316503552135577 17134984 74 12751245775231624916 1754911 235 18342176661254458037 17852330 53 14274277156454191204 1818759 1 11095884873621129765 18335252 114 18343866624028280740 18643901 69 12895072916819562915 19841028 212 12103026491194215028 2026 5 11455903442024662132 20505436 4 18113330916794077387 20982279 24 11671786022078080653 21150785 3 16774081764901368374 21344244 246 14261365613099481996 21867018 265 17632291311777775903 23559900 14 17274541052937512218 23576562 1 17845648299582437573 24771293 8 18187365403374919845 249057 3 16486968514227996751 306946 40 17022893537871445925 335352 9 17917711305437316410 3711267 37 18187660093154194901 3918712 181 18041554720982429405 4093350 32 16950558866634390490 465052 167 8502381006121495554 54039377 194 10519984863953199849 6328613 192 18341620334340956536 636775 72 18187647960715453053 636775 8 10519989270600311936 9953998 17 15502378941704889083 9995097 26 12319734774093112958 > 583.95 31.85 2.46 1.45 16.99 0.12 -0.62 26.67 13.98 0.13 0.3 0.28 0.52 0.81 > 1255.73 > 323.8 > 2 5 10 $$$$