71329 -OEChem-05052420443D 56 57 0 1 0 0 0 0 0999 V2000 0.7787 -2.9475 -0.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 0.3437 0.5875 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.7306 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -4.0731 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -1.8583 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 0.6531 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 0.0022 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 1.9743 -0.3593 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7133 -3.5559 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 1.6008 -0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 1.5804 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.1408 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 3.1141 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.8335 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 2.6576 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 2.2978 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -1.4009 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.1666 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -2.6343 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 -2.3013 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.0669 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.6998 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.6345 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.3513 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0534 2.0157 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 1.3186 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.9829 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -2.2605 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -0.9995 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 1.6342 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 2.2557 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 -0.1102 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 0.0171 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.8860 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 3.5800 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 3.5591 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 2.1919 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 1.4457 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 3.1440 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 2.5539 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -1.1471 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 -0.7425 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -2.7355 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -2.3268 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -4.2647 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 1.1048 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 2.2666 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 1.0438 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.2378 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.8253 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.8997 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.4288 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -3.0423 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -0.7346 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.1964 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -1.8823 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71329 > 1.6 > 1 7 16 12 8 11 14 4 6 15 3 18 21 29 27 33 28 32 26 2 19 31 5 25 23 30 10 20 13 24 17 9 22 > 39 1 1.33 10 -0.76 11 0.27 12 0.14 13 0.27 14 -0.14 15 0.28 16 0.27 17 -0.15 18 -0.15 19 0.2 2 1.33 20 -0.15 21 -0.15 22 0.08 23 0.2 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.11 3 -0.36 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.42 6 -0.65 7 -0.65 8 -0.81 9 -0.76 > 11 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 14 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000116A100000001 > 80.7108 > 50.783 > 10939801 23 18191590950951094128 1100329 8 17475529274191433473 11014199 57 16755788404076350422 11112241 14 17560500872609765024 11513181 2 18200870669479863278 12156800 1 16623712611038151895 12422481 6 18261384508480883034 12633257 1 17773894170727376320 12788726 201 18192725642529345572 13122387 1 17761220916717556545 13402501 40 18411424998930738849 13642711 20 16773214267565360410 144659 178 18409737270179070852 14466204 15 18341894108256838288 14647877 51 18123756352919980070 15001296 14 18189053277348997480 16112460 7 17981338793649092921 16719943 64 18409729590539622818 19319366 153 16311079918363729245 238918 7 18272094906886620526 3027735 51 18341044229377513127 3052486 1 18261401031293728934 3298306 158 18411982416823897133 338550 245 18334863814018996500 373842 8 18193553360000097986 4093350 32 17059221328542971373 508706 21 18410581716188049511 5265222 85 18337966704679060516 59755656 215 18261952942770216717 > 560.22 11.52 4.64 1.46 9.81 2.59 -0.01 -4.41 -2.28 -2.04 0.7 -0.05 0.19 0.97 > 1128.837 > 330.1 > 2 5 10 $$$$