71314996 -OEChem-12022220203D 40 41 0 1 0 0 0 0 0999 V2000 -1.8070 0.3693 0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -1.7616 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -1.0818 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 1.5309 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -2.8941 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 3.4718 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 2.8307 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 1.4980 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 0.3611 -1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 -0.7128 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1894 0.7776 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2796 -1.5574 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7762 1.1801 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9181 -1.0057 -0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4545 2.5573 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -1.4145 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -0.9955 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 -1.4805 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -0.6425 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.1274 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -0.7086 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 -0.3422 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.4193 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 0.7287 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -0.9121 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 1.0166 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -1.6116 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 1.1510 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 -1.1188 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -0.9365 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 1.3346 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -2.8678 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -0.9461 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -1.8213 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 4.3835 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -0.3414 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.1879 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -0.7172 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 0.8443 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 1.7329 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 15 2 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > 71314996 > 0.8 > 1 32 12 5 20 34 41 17 38 24 37 10 30 16 23 42 36 25 35 7 15 13 29 26 40 9 4 31 2 11 14 3 19 22 33 21 18 28 8 6 39 27 > 35 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.34 14 0.56 15 0.66 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.18 23 -0.14 24 0.71 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.15 35 0.5 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.5 5 -0.68 6 -0.65 7 -0.57 8 -0.65 9 -0.57 > 6.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 15 anion 3 8 9 24 anion 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings > 24 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 04402E3400000001 > 70.6364 > 81.391 > 10087517 78 18334292085026003492 10366900 7 17845641582643606243 10411042 1 17976823413433500115 10498660 4 18194964033022654965 10670039 82 18409165498483622696 10730089 173 18410293614308370250 11991303 11 17203049711846283214 12107183 9 17756977918716178250 12236239 1 17748823003759629762 12403259 415 17846491565446126922 12596602 18 17530961380496433674 12916748 109 18409172108359163482 12969540 114 16630238174131653726 13402501 40 18272649078043095680 13403585 85 18409447020372384934 13726171 33 18270403780430433384 13911987 19 16917071083630992254 13947920 24 18202001018998496568 13965767 371 17318172714499753909 14251764 38 18335990847940266564 14251764 75 17765439747029178409 14739800 52 18336248103775081216 15183329 4 18340774750408139626 15348495 7 11097862921473986558 15961568 22 18409731746766452884 18336668 15 18040437723914784141 20281389 69 18408602574558130392 20510252 161 18340771417281273187 20511986 3 17531796953388509981 21033648 29 18059846316675095450 21315764 268 18410287030672722780 22956985 138 16962677979669095099 23402539 116 18337106864699865870 23522609 53 12174797250684996386 23557571 272 18413394245530747839 23559900 14 18342166799825501449 26918003 58 11602537628714481390 2838139 119 18341604920157252020 2916195 48 18410571803925217402 441001 317 18409449176461739826 445580 37 18335150799734010820 5104073 3 18041563520531174858 57527585 21 17629463225731753789 6299153 45 18042960979279383234 7808743 9 18337107865268808328 9981440 41 18187369813299037162 999808 66 11743837018797990597 > 441.08 15.18 2.79 1.02 22.16 1.83 0.02 5.72 -1.23 -3.92 0.03 0.72 -0.11 0.7 > 933.138 > 243.3 > 2 5 10 $$$$