44457076 -OEChem-04232419483D 55 58 0 1 0 0 0 0 0999 V2000 -2.1999 -0.6478 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -1.8198 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -0.5432 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -1.9697 -1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 0.5654 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.3178 1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -0.5886 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 -0.2059 -1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 0.1499 -0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6327 0.2526 0.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5910 1.5322 -0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8593 1.3811 1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2079 -0.4915 0.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8436 2.6201 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 1.4049 -1.2576 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2205 -1.0852 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 2.7147 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -2.4774 -0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7273 -2.3505 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 0.7315 -0.1318 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3370 1.5576 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 2.7363 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -3.9462 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 0.3642 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 0.2097 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -0.1062 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 -0.3062 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 0.5096 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 1.8352 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 1.1281 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.0746 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 3.5983 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 2.4345 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 0.7479 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 -1.0552 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -1.1905 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 3.4929 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 3.0380 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -3.1980 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -2.3928 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 1.3584 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 1.7316 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 2.4114 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 0.6777 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 3.4056 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 3.2467 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 2.5742 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -4.0392 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -4.5145 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -4.4096 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.1423 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -0.5981 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -1.0222 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 0.7161 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6266 -0.7065 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 44457076 > 0.8 > 1 31 45 6 25 35 47 9 14 28 29 52 49 37 44 43 2 16 30 50 20 22 3 40 11 48 32 19 15 7 38 41 21 36 24 51 10 17 46 33 12 5 27 13 53 39 18 26 42 34 23 8 4 > 17 1 -0.28 13 0.56 18 0.56 2 -0.56 20 0.56 24 0.66 25 0.06 26 0.06 27 0.66 3 -0.56 4 -0.28 5 -0.43 55 0.5 6 -0.57 7 -0.65 8 -0.57 9 0.28 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 6 3 9 11 13 15 20 rings 6 9 10 11 12 14 17 rings 9 1 2 4 9 10 13 16 18 19 rings > 27 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 02A65C7400000001 > 80.5224 > 45.864 > 10165383 225 18200316516104312489 10319926 262 18272922848127701744 10411042 1 18052255387171459111 1100329 8 18265617770435363387 11315181 36 18408601487652030856 11370993 144 17989484126285364736 11524674 6 17561080298432696166 11720765 8 16336068446757699511 12236239 1 17458347433954795076 12553582 1 17821996636622791680 12616971 3 17675928707738568348 12633257 1 18343022189917663160 12788726 201 17980782728997335567 13009979 54 18263370363819346857 13140716 1 18263935508627793513 13540713 5 18118982514161309717 13583140 156 16917345948188602692 14866123 147 18410576206135372843 14910302 57 18267875991114451934 15042514 8 18338239387868116099 15131766 46 16083933829600006476 15183329 4 17458059353751225026 15230672 131 18194968444724669206 15326921 28 17976521829003327888 15348495 7 18130498722099848512 15537594 2 17894345558455801506 15799311 1 18337401448618182466 15849732 13 18186806855172275565 16110190 28 18409171034659498676 16945 1 18335151860638671749 17093844 174 17632567254804758666 17492 89 17830455338067692778 17780758 139 18412259545372981456 17844677 252 18342176709216678656 1813 80 17313114016324660886 19141452 34 18410577288355887150 19377110 9 17676476234649293304 21033648 29 17346300610620270490 21236236 1 18411134745114663184 21267235 1 18187650257868451659 21403212 168 18337956684736467697 22122407 14 16056883546033815912 23402539 116 18335697256237587668 23522609 53 18042713662141329860 23559900 14 18267293408359488080 23728640 28 18411422834425620275 25147074 1 18114759234111738924 2748010 2 17613166170338201597 2838139 119 16056876888729577081 335352 9 18333729135336131669 3383291 50 18340769333932718307 4073 2 18342175588388424410 4409770 3 17896868877175246453 484985 159 18335132133421754215 484989 97 18190449658324698135 5104073 3 18342166809311819552 5265222 85 18272096054354726750 5364581 5 18057587962805302456 5486654 36 17968948620353692595 57527573 199 17344929424820761617 58260988 114 17241058707420831635 58807428 26 18339939108485408435 59755656 520 18340767048640052657 7226269 152 17846218808694280440 9896288 288 18338526222890062249 9953998 17 18341603820777356912 > 508.69 13.36 3.26 1.33 34.42 1.61 0.14 1.13 -4.48 -4.81 0.54 -0.08 -0.4 -1.23 > 1075.15 > 274.8 > 2 5 10 $$$$