24344410 -OEChem-05032420553D 55 58 0 1 0 0 0 0 0999 V2000 -9.5588 -1.5222 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 0.7021 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 2.0624 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -0.5763 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 2.2963 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 -0.4424 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.4078 -0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3385 -1.7147 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 -0.0768 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8415 -1.7637 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2810 -0.2127 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.0190 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -0.8907 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 1.3894 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 0.9403 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -0.4301 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 1.8501 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.5318 -0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5353 0.6476 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -0.1913 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 -1.5789 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 0.2617 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 0.7160 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -2.0184 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -1.1029 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 2.4382 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 1.1953 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 0.2482 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -2.4862 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 -0.6673 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 -2.0318 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8190 -1.8383 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -2.5420 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 0.9485 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5527 -0.7524 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -1.0287 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1265 -2.7542 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8910 -0.0557 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5864 0.5318 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -1.9642 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 2.1142 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -1.1946 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 2.9206 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 2.4195 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 2.1371 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -3.0806 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -1.4901 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 3.1523 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 3.0050 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 1.8455 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0733 1.3071 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -3.5573 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 -0.3144 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4256 -2.7439 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 2.5667 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 55 1 0 0 0 0 4 19 2 0 0 0 0 5 27 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 24344410 > 1 > 1 21 44 69 109 57 102 103 91 95 70 32 110 89 31 68 106 53 46 6 86 58 62 39 37 76 45 90 83 84 85 28 77 54 63 65 87 10 12 72 56 42 15 82 101 16 11 50 8 36 22 104 59 94 60 66 38 55 93 52 107 73 80 96 49 19 2 98 48 88 61 40 47 30 74 64 79 105 43 5 33 34 27 100 14 29 23 20 51 78 99 75 26 3 13 17 92 81 7 67 4 9 71 97 25 41 24 35 18 108 > 40 1 -0.56 10 0.28 11 0.28 12 0.1 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.34 19 0.57 2 -0.43 22 0.09 23 0.08 24 -0.15 25 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 6 -0.84 7 -0.55 8 0.37 9 0.37 > 8.2 > 10 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 1 6 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 20 21 22 23 24 25 rings 6 20 21 28 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0173775A00000001 > 108.1665 > 50.773 > 10299344 5 18342459239858246250 10533779 47 16128389150521823582 10625338 86 14189575204550299307 11386260 185 16515691082255800092 11409948 41 14924493136965344514 11456790 92 17132120156413504667 12013929 2 18411417285997858257 12089408 11 18202284732175374729 12166972 35 18411138060956906409 12522641 24 18131069390036290768 12592606 108 18411980260539408847 13248334 5 18049723215629158301 13553643 46 11959730456033958851 13617811 41 16660363671709166662 13673619 4 18335138670472670628 13685833 64 18408323280591544592 13740195 50 10663814214251945861 13947934 56 18409165481578560461 14118638 360 15792002338374193369 14150022 121 16916795037709456513 14251764 18 18413672413250473021 14344974 52 9367338225043693361 15183329 4 18259701177373948370 15198563 99 16298945347462632596 15247644 1 17095239207861078274 15461852 350 13262404375724117169 15510794 2 18335137575292478653 155225 1 9871753490642842995 15690457 1 18412542119576457231 16728433 281 14708302771203327079 1754911 235 11025798699605136571 1818759 1 18259707804898966883 19301679 30 17345765071084899588 20105231 36 18202289061908968510 2026 5 18336544911063117842 21150785 3 13406794432937711921 21267235 1 18407760330796482701 21315763 28 18412262830864921560 21895431 317 18336257955761138818 232437 2 18411419501604968290 23576562 1 14490772216202826983 246663 6 18040719164483711409 249057 3 15719399455409658535 3004659 81 18260265223277382704 3178227 256 17132112446878622544 33532 11 18410854356390346386 335507 130 18343017792081830414 3383291 50 18041283240278280051 3711267 37 8862664654999685407 4073 2 18187087304078856378 4093350 32 14189304724594765165 439807 62 18410294718326085362 44389302 135 18059572443696650670 5385378 56 13686305651679765780 54039377 194 18335422387891470335 57303763 39 17917146229929063542 5758199 1 11527948958677369709 59520757 100 15864363496711689386 6201320 215 17631740349374145993 636775 72 9367354739056432935 636775 8 16443355295460981059 6691757 9 15985092012704563189 67123 10 18411138039328250894 9831232 110 18269278963530082230 9953998 17 13614517472671731493 9962374 69 18339354261923607119 > 598.66 34.23 2.43 0.83 23.58 0.1 0.05 -21.74 -3.2 -1.73 0.33 0.8 0.15 -0.24 > 1302.233 > 325.1 > 2 5 10 $$$$