60189415 -OEChem-04262404413D 56 59 0 1 0 0 0 0 0999 V2000 0.1716 -3.6308 -2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -1.8212 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 0.2584 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 2.4453 -2.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -0.4931 -0.5359 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2353 1.1592 -1.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -1.2222 2.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -0.8689 -1.7073 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0192 -0.2296 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7303 -1.9395 -1.0976 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7613 -1.5796 0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6083 0.3240 -2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 0.9496 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 0.5689 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -3.3558 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 0.5168 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -1.5531 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 1.7717 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 1.6622 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -0.8276 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.2048 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 1.5282 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -0.8222 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 2.8592 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 3.0813 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -1.1496 3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 0.1637 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -1.2793 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -0.1096 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -1.8810 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -2.3298 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -0.0151 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 0.9900 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 1.5659 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 0.4396 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 -3.4629 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -4.0889 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 0.6373 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 1.6369 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 1.6327 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 2.6310 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -1.6558 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 -1.0081 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -1.0308 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9074 1.6566 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 2.3004 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 -1.7534 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 -0.7496 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 3.4905 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -4.5350 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 3.8953 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -1.2520 4.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -1.9897 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 0.3001 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 1.0118 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 0.1902 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 60189415 > 1 > 1 5 9 10 7 4 13 3 2 8 12 6 11 > 27 1 -0.68 11 0.06 12 0.3 13 -0.03 14 0.27 15 0.28 17 0.57 18 -0.15 2 -0.57 21 0.62 22 0.28 23 0.28 24 -0.15 25 -0.14 26 0.3 3 -0.56 39 0.15 4 -0.57 44 0.37 49 0.15 5 -0.81 50 0.4 51 0.15 6 -0.47 7 -0.73 8 0.27 9 0.41 > 8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 3 16 19 20 22 23 rings 6 6 13 18 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03966AE700000001 > 61.68 > 50.752 > 10006869 2 17907290306424164419 10764073 3 17617072738623581648 107951 10 17245020321008954772 12422481 6 18191840402361496056 12633257 1 18261104154516978235 133893 2 17391034344191285306 13583140 156 17678148582485504715 14955137 171 18341619166078333166 15238133 3 18057900043518406489 1601671 61 18339360760610019978 16945 1 18125977430721476566 17980427 23 18338216207665518059 18681886 176 18342750623466920820 18785283 64 17530962531711698992 20600515 1 17465092752369018629 20723712 36 18272358755296150488 20739085 24 18200307698198758922 21033648 29 17628896968525978907 21524375 3 18118980310431610765 23419403 2 16154523468483386358 23558518 356 17333082530227807933 23559900 14 18127988403783061727 25222932 49 17463151363613662083 3380486 145 17834074634193418174 3411729 13 18187373159373796604 394222 165 18262811785805289416 427121 178 18190760810554369013 497634 4 15868841537506262666 5104073 3 18114478794918388241 539174 4 17901916924210323980 5895379 119 17700434489338261777 6442390 28 18055935409412248591 81228 2 17184747991975916501 9841814 1 17895485708784531155 9999458 23 17313960730556737948 > 517.23 8.22 3.55 2.77 14 0.63 0.16 -2.81 6.84 -2.6 -2.04 -3.19 0.72 -1.65 > 1098.464 > 285.3 > 2 5 10 $$$$