5401 -OEChem-05241305403D 53 56 0 1 0 0 0 0 0999 V2000 6.9266 -0.2146 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 1.2461 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -2.5126 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -0.0225 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 0.3868 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 0.6017 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -0.4296 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 1.9714 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 3.3392 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -0.7375 -0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8539 -0.6314 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 1.4553 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.7120 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 1.7933 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 -1.8914 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 0.3896 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 -1.5467 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0472 -0.8941 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 0.7198 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -0.3233 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 0.9289 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 2.0417 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.4605 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 1.0277 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -1.3705 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 -0.1252 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -3.0708 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 0.0412 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1029 -1.0659 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.6142 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.3706 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 2.3496 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 1.1064 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -1.4479 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -1.0723 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 2.5766 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 2.1935 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 -2.8275 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -2.0190 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5490 -0.8250 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1378 -2.4127 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8555 -0.1816 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 -1.6422 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -2.4443 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 1.9871 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 4.1078 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 3.4999 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 -2.3631 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -3.3488 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -3.9712 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 0.9262 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5176 0.1146 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2142 -0.8636 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 13 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 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 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 M END > 5401 > 0.8 > 2 49 111 57 88 110 90 28 102 98 76 32 33 61 86 79 26 109 106 73 66 67 55 69 5 70 47 89 14 104 53 96 30 100 103 101 34 65 39 36 21 92 75 43 20 31 82 62 95 72 44 29 91 24 19 107 37 56 85 59 10 71 7 1 78 77 41 51 68 8 74 40 87 45 93 46 64 108 4 99 9 23 81 112 97 54 58 11 6 15 52 60 25 3 113 105 35 13 38 22 83 84 94 63 12 42 18 16 50 48 17 80 27 > 29 1 -0.56 10 0.34 11 0.3 12 0.3 13 0.37 14 0.37 16 0.57 18 0.28 19 0.72 2 -0.57 20 0.31 22 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.66 6 -0.84 7 -0.62 8 -0.62 9 -0.9 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 6 7 8 19 cation 5 1 10 15 17 18 rings 6 20 21 23 24 25 26 rings 6 5 6 11 12 13 14 rings 6 7 8 19 20 21 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0000151900000002 > 111.5355 > 50.793 > 10 15 10735871785801985566 10299344 5 18260832579461035150 10319926 262 18271232842462377224 10411042 1 18266180720578773099 10595046 47 18334299756343788284 106641 1 11599998878204539909 11135926 11 18335698317923236879 11315181 36 18334018293745570697 11524674 6 16630525141722930855 11578080 2 17025136437938107951 11646440 116 16702301239931510930 117089 54 18044948006886359323 11719270 70 18059855043875204174 11963148 33 18411695474824454102 11991303 11 14707500217207314930 12166972 35 17894916256293250836 12236239 1 18040437672601542172 12616971 3 16845565444340829420 12643181 29 18408882941286072695 12741549 16 16630522930511177361 12760667 363 18202562882805245721 13288520 33 18411700985113435413 13673619 4 18130790078820510416 13685833 64 18272652342544826792 13782708 43 18060415841543152710 14251764 18 18273216392015313008 14556957 393 15864644864287713782 14849402 71 12462984668325789770 14931854 50 17822280332404134307 15183329 4 18409730634438124546 15352257 5 18411982451368609022 16087824 20 18337389315805745301 17844677 252 18413394228936662136 18681886 176 18408601496263071208 18927931 339 18411420622723022255 21130935 74 18272652359450785978 21150785 3 17821452365998858542 21267235 1 18409171039138802961 21315759 40 17894632522659224214 21623969 137 17274826831391968158 22224240 67 15913324693693529990 2297311 6 18411703192552714665 23035841 295 18411138021736892704 23081809 10 17822580417668693260 23522609 53 18122660273145757544 23559900 14 18339354288274205425 3004659 81 18187079580899508577 335352 9 18412261739863646295 4073 2 18260552263682610626 4107672 100 17748820796736991429 4325135 7 18334579023301094678 4340502 62 14189574122962358428 439807 62 18409167684548045498 44802255 64 16733252484175712719 465052 167 18202567276888930318 5104073 3 18130785646999856344 5758199 1 10881400919829469861 59755656 215 18410291389251963231 6081469 158 18259979349726549813 6138700 20 18410292519424389371 636775 8 18337966657471375958 6700243 42 17982482350625802780 9996256 80 18410575050841378314 999808 66 18188219792202170323 > 527.84 23.08 2.59 0.86 18.53 0 0.08 12.33 3.38 -3.11 -0.64 -0.01 0.16 1.02 > 1135.856 > 290.1 > 2 5 10 $$$$