60189781 -OEChem-05042421213D 69 73 0 1 0 0 0 0 0999 V2000 -4.4750 3.7294 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -0.0327 1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 4.5678 -0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 -1.9027 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -5.2726 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 2.7891 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 0.9370 0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.4088 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.8587 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 0.0112 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 0.3729 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 0.7946 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 2.3352 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 0.5858 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 2.0395 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9960 1.0679 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 1.4496 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -1.4099 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -1.6363 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 2.5240 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 0.3928 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 3.9131 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 0.3315 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 -2.5353 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -0.2188 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -2.9179 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 0.4808 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 -0.9651 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.8229 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -4.0095 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 4.3190 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 -0.8103 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -2.1596 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -5.3974 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -0.7019 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 0.5157 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 1.2520 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -0.2567 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 2.4189 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 3.0284 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 2.2023 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 2.1368 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 0.6376 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 1.2755 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 2.5351 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 2.7107 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 1.8133 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 1.1953 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -2.4233 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -0.3936 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 0.7857 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2658 -0.9313 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -3.0069 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.7392 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 1.3001 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -1.1724 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.8410 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -4.6811 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 4.6140 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 3.5136 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 5.1849 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 4.0246 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 -1.0611 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -0.6969 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -3.0366 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -2.4165 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -6.4676 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 -4.9485 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -5.0075 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 62 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 60189781 > 1 > 1 11 17 28 3 26 8 4 16 10 7 15 21 19 27 18 25 24 13 20 6 22 14 12 2 23 5 9 > 33 1 -0.68 10 -0.18 13 0.3 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 0.57 23 0.06 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 32 0.28 33 0.28 34 0.28 4 -0.56 49 0.15 5 -0.36 53 0.15 58 0.15 6 -0.66 62 0.4 7 -0.66 8 0.05 9 0.18 > 7.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 8 10 14 18 19 rings 6 18 19 24 26 29 30 rings 6 4 23 27 28 32 33 rings 6 6 9 10 13 14 15 rings 6 7 9 11 12 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966C5500000001 > 97.5181 > 61.075 > 10165383 225 18126008165956710481 10319688 140 17329150681210867287 10411042 1 18123189279935422875 10940486 97 18261686895901440700 1100329 8 18194118741289376897 11014199 57 18193839464402316585 11796584 16 18342179913325584770 12788726 201 18186794764559639432 13140716 1 18052815034394490489 1361 87 17629230155447751054 13617811 41 18261106370482725829 13690498 29 18408328804494526158 13757389 114 18410303496991792981 13782708 43 17989487455027638966 14068700 686 18198340857213439264 14117953 113 18336259068942996013 14251757 5 18409451349868406400 14725015 67 18269833284757802226 14790565 3 17908995309228595713 14866123 147 18341901805313246507 14910302 57 18413100650646639608 14955137 171 18115885155777747793 15042514 8 18267585887448482507 15230672 131 18120656821711130598 15250474 111 18261664892905685442 15361156 5 18058724839972884548 15439362 3 17038659172213321892 15484559 13 13561827492462928102 15927050 60 18127127469019671399 16628084 112 18265042540796682607 17492 89 18123752216665871054 17909252 39 17762059147904174945 19958102 18 18338513019912466300 21033648 29 18196080050505740152 23559900 14 18270111456656060472 23572383 38 18060144185569017742 23576562 1 17824812581108004783 244849 19 17488442205083065218 24771750 20 17543072277495701477 255183 313 18269015119304379241 255183 451 17978790443555272575 3103668 31 18334284397619918119 3298306 158 18054218835242845550 4015057 19 17130965634602566696 4073 2 18342458137038004106 4394409 98 17255411423173101510 44062 13 18413674608485611650 4435113 14 17845387574341957214 5085150 59 18127962011135850154 508706 21 18341889671724595710 513202 73 18262817236387917843 5265222 85 18337966588762091348 56633871 153 18268441303089285363 59755656 520 18127975209106094937 613672 6 17908117112981521699 6669772 16 17981609264813784263 6700243 42 17840346420575401564 70251023 43 17760372484646553179 7399639 24 17840573023340607872 7970288 3 17979917434120590270 > 655.41 12.83 6.72 1.28 23.3 2.96 -0.2 7.5 1.91 -12.66 2.13 0.65 -0.87 0.49 > 1412.259 > 357.5 > 2 5 10 $$$$