51398092 -OEChem-05102418293D 61 64 0 1 0 0 0 0 0999 V2000 1.7848 0.0805 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -2.6768 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.6264 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.6241 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3269 -0.1589 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 1.0200 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -0.0249 -0.6554 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0762 1.2031 -0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0931 1.1043 0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8507 -0.2526 0.7884 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0651 0.3271 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1925 -1.3749 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -0.4169 -0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7916 -1.3797 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8967 2.3949 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 1.8241 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 2.2803 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -0.0823 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 0.8889 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 2.1667 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.5628 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -0.7630 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -0.4711 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -1.5879 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2734 0.9587 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 -0.2579 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 0.2254 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -0.1029 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -1.1109 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.3819 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 1.1946 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -0.2519 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -2.1489 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -1.7504 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -1.2543 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 3.0801 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 2.9863 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 2.3264 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 2.0493 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 3.2395 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.3121 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.9695 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.1285 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 0.7963 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 3.0440 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 2.2011 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -2.5437 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -1.4655 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -0.6934 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.0923 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.7889 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 0.4835 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 -2.3512 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 -1.8334 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -3.3176 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 1.9077 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 1.1101 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 0.5007 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -1.3728 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -0.6814 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 -1.9990 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 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 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 51398092 > 0.8 > 1 22 15 7 38 9 36 4 12 34 30 11 26 37 19 28 3 29 20 32 17 10 5 8 25 35 24 33 13 14 6 18 16 2 21 27 31 23 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 031045CC00000001 > 97.9645 > 55.997 > 10 15 18201145638566777936 10076449 9 17385443228384041214 10165383 225 10809341140017009629 10906281 52 18269577020832066556 11315181 36 17894918446810564368 11524674 6 16200429182464592278 11578080 2 14332028979196111609 12011746 2 18411698777384044784 12107698 1 18341611533784447501 12166972 35 17822012042301542413 12236239 1 17603864472990143192 12516196 113 18411698786174640896 12788726 201 18341045203465067521 13288520 33 18410011039894073189 13533116 47 18335130948274499130 14251764 18 18333448742332450450 15183329 4 18259984856085723490 15849732 13 17894349981718332158 16087824 20 18338517414619779213 17349148 13 18407759248337883261 17492 89 17975978979527980379 18608769 82 18409168848431708227 18681886 176 18409441522809127585 21033648 29 17489289863675405257 21236236 1 18412826854813127648 21267235 1 18409171021642552553 22224240 67 16343980312775523254 23402539 116 18412541028986898127 23559900 14 18339636866624955592 3004659 81 18187080680479792696 335352 9 18408602578684299271 3383291 50 18334295413415220490 34797466 226 17275389820227376668 350125 39 18342175587539273600 4073 2 18114748239327718482 484989 97 17969788677988276611 5104073 3 18129942252302537130 59755656 215 18411420592057371110 59755656 520 18040430023159955555 6138700 20 18408604751294367531 6328613 192 18041566939778790188 > 561.59 16.38 2.16 1.1 18.88 0.41 -0.31 -3.62 0.38 -1.08 0.22 0 -0.13 0.3 > 1200.158 > 307.1 > 2 5 10 $$$$