2998797 -OEChem-03292404243D 48 50 0 1 0 0 0 0 0999 V2000 -5.0456 1.4212 -1.0642 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 1.2738 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.2416 -0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 -0.0600 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -1.9172 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -0.7375 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 0.0739 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7206 0.4272 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -0.4199 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 1.4346 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 2.1930 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 0.1450 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6898 -1.9600 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -0.5285 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -1.8603 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 1.5514 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -3.1201 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 0.0457 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.8094 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -0.7310 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 0.1466 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 0.0781 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1532 1.1196 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -0.9309 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 1.9229 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.6631 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 -0.4419 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 0.9059 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -1.3243 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 0.3017 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 2.0801 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.9166 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 2.5907 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 3.0211 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -2.6652 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 2.2248 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 1.7521 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 1.8522 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -2.8930 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -3.9735 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -3.4381 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -1.6391 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -1.1905 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 1.2776 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 -0.9770 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -1.9232 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5175 -0.6917 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0757 2.7806 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 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 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 2998797 > 1.2 > 2 47 204 37 95 195 116 177 193 198 23 137 115 40 88 185 128 93 73 179 164 168 201 85 84 187 94 124 21 80 123 182 144 24 97 205 38 62 36 207 87 145 31 39 106 83 1 153 151 163 44 136 111 54 28 98 184 186 46 48 69 68 178 149 20 5 197 200 101 96 27 180 181 125 70 11 58 75 108 90 78 81 6 109 79 150 18 194 60 63 142 26 25 13 71 104 196 140 169 99 100 139 65 118 102 14 133 206 3 157 91 135 126 166 7 143 89 130 53 158 192 191 189 92 160 131 138 134 117 170 114 199 43 122 129 172 121 34 33 155 72 183 59 120 203 107 162 159 148 56 171 9 8 156 76 188 42 55 82 32 202 35 113 103 66 30 17 86 141 41 175 110 154 105 152 49 45 12 15 16 112 119 50 174 127 77 173 190 51 67 64 176 4 61 52 167 10 147 22 74 19 161 146 57 29 165 132 > 26 1 -0.08 11 0.28 12 -0.33 13 -0.33 14 -0.09 15 -0.15 16 0.18 17 0.18 18 0.6 19 0.34 2 -0.56 20 0.81 21 -0.05 22 -0.18 23 -0.15 24 0.18 25 -0.11 3 -0.57 35 0.15 4 -0.43 44 0.15 48 0.15 5 -0.57 6 0.05 7 0.28 9 0.26 > 8 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 5 1 21 22 23 25 rings 5 2 7 8 10 11 rings 5 6 12 13 14 15 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002DC20D00000002 > 41.936 > 35.522 > 10 15 18261111897847250641 10366900 7 13470691451083897775 10411042 1 17767407882208253118 10835480 77 18411696552781155869 10906281 52 17895488006898022102 11646440 116 18410299120193316968 12236239 1 17775565338376042079 125118 31 18411140225124460224 12516196 113 18343866606658436005 12616971 3 16805326621403966855 12730499 353 18412546488270438254 12838862 33 17822281350891450485 13073987 5 18337115558203672673 13533116 47 18339362946564316034 13540713 4 17970898961119068430 13668630 136 10809342239296762649 13685833 64 11674875585311348272 13782708 43 8862939485524072177 14028597 1 16588015775756922337 14251764 18 15864074290709156020 14461889 52 18186807997343400427 14598715 104 18337941325569861969 15183329 4 11746931001547909688 15301273 46 18333452028536157590 15475509 35 17023734599679291450 15799311 1 15068631469913348857 16079462 125 18409722950593893341 17093844 174 18187364329743605113 18335252 114 16630527345858869432 18927931 339 11455886971721126653 20511986 3 18412818084532321647 21033648 29 18187645765844154981 21130935 74 18337677417278424067 21150785 3 13614518575644889448 21315759 40 13984670261059001409 21792934 111 18189608363143348996 21859007 373 17605542259457927357 220451 1 13542468640314248951 22224240 67 18410006672028481730 23081809 10 13334743405778419663 23522609 53 15503244192667826079 23559900 14 18408325462688060711 23576562 1 13182436937453177688 24771293 8 18267858562127030644 300161 21 18413670201796275679 328310 630 17489593398116052209 34797466 226 17489594441281057789 4073 2 18114188561432722203 4093350 32 17704078365393276542 4340502 62 18187364324779082194 465052 167 12252176360530336984 504579 68 10591765351412804731 5104073 3 18262516966364845913 5364581 5 18118405283294033433 59682541 52 16343439353703855084 9995097 60 18407760326796687445 > 489.88 21.53 2.35 1.18 12.59 0.82 0.25 -9.33 7.37 -1.91 0.14 0.13 -0.33 2.61 > 1029.689 > 280.1 > 2 5 10 $$$$