69756185 -OEChem-05122401273D 43 45 0 0 0 0 0 0 0999 V2000 -4.2882 1.6743 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -1.0468 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.9147 1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -2.0498 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.1312 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -1.0704 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.0098 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -0.6672 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 1.4040 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.1899 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.2879 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 0.6582 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -1.6176 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 0.2535 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -1.1294 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 1.1866 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 -1.5308 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 0.7571 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -0.6034 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 3.0500 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -1.2261 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -1.6748 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -1.7304 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 0.4654 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 1.9298 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -1.5694 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -0.1239 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 2.0910 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 1.9520 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -0.4122 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 0.5156 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 1.7648 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 0.3746 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 1.7191 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.4344 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 2.2352 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -2.5934 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 3.6367 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 3.3412 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 3.2962 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 -1.5753 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -1.9788 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 -0.2792 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 69756185 > 0.6 > 1 6 19 27 13 21 30 17 16 26 11 15 4 8 31 29 25 9 28 5 23 3 20 24 14 7 18 12 22 10 2 > 21 1 -0.36 11 -0.14 12 -0.15 13 0.16 15 0.31 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.99 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.41 > 4.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 14 15 16 17 18 19 rings 6 4 11 12 13 14 15 rings 6 5 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0428651900000001 > 72.603 > 40.632 > 10366900 7 18410853300139647963 10411042 1 17978231891954797923 10498660 4 18410293588222665964 10595046 47 18335422395800624126 10670039 82 18334861610627252108 10912923 1 17968093105838795920 11315181 36 17967535705220432576 12107183 9 17757263787011539178 12236239 1 17894348895144294990 12390115 104 18200607891038597465 12403259 415 18131064943932242904 12403260 363 18409725175081023357 12670546 56 16805594859191003644 12916748 109 18409174337083050354 13540713 5 18194107531219343875 13862211 1 18341325664808403066 14251764 18 18260545624628196882 14528608 73 18335421287656896340 14790565 3 18335146375443318588 15042514 8 18194967563876519683 15183329 4 18113621171289777046 15196674 1 18409730629858177442 16752209 62 18412539929127286218 17349148 13 18409164424171937207 17844677 252 18272091616941886040 17980427 23 18186811266272227941 1813 80 13542198220082360856 18681886 176 18341611530201201578 200 152 14979964661689446642 21033650 10 18126315011098828012 21236236 1 18411982447305470921 21267235 1 18410300228373818539 21279426 13 18198347252013411886 21709351 56 18335416837865224988 221357 26 18201717383727107929 23366157 5 17970912146015305483 23402539 116 18341890770930040932 23557571 272 18201726149676146989 23559900 14 18268707393086615352 25147074 1 18264759979166248659 3004659 81 18337113372435045182 34797466 226 17774733068715131980 350125 39 18410578392500443257 3545911 37 18341332189464859169 4214541 1 18409731742144093176 474 4 17168432683209123132 4990 188 17989211434374174254 5104073 3 18335420140737137704 542803 24 18040719164599768880 54446538 1 18334858337840735412 559249 180 18338514136773112290 633830 44 17821731611286396234 9709674 26 18412269402149281071 > 410.47 12.63 2.16 0.94 3.38 0.89 -0.09 1.39 -3.07 -2.39 0.02 0.48 0.09 -1.08 > 881.764 > 226.4 > 2 5 10 $$$$