60188748 -OEChem-04192419283D 55 58 0 1 0 0 0 0 0999 V2000 4.8087 -1.4436 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -1.5813 -2.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 0.3247 -2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.8065 0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 2.1962 0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.7506 -0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0772 -1.2164 1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0647 -0.0489 1.2567 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9521 0.4795 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -0.6814 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 1.7144 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 0.1808 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -1.4422 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -0.8884 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 2.1563 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 0.8804 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 1.1963 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.1991 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -1.6793 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 0.4957 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -1.3826 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.2950 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 0.0132 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 0.3111 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 0.0069 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3470 0.6028 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7251 0.2987 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2123 0.5967 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 1.5635 -2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -2.7923 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -1.8865 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.0592 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 0.6857 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 1.4897 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 2.5213 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 0.6335 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -0.8838 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 -0.4292 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -2.1587 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 2.8822 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 2.6245 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 0.2716 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 1.0798 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 0.7997 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -2.5800 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -1.3824 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 1.3450 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -2.0288 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 -0.2294 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 0.8351 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3992 0.2923 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 0.8234 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 1.4018 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 1.9247 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 2.3135 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 46 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60188748 > 1 > 1 7 5 8 17 15 12 16 20 22 19 10 11 6 2 21 3 9 4 14 18 13 > 32 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396684C00000001 > 97.752 > 45.678 > 10 15 17385443241042154488 10693767 8 15769229245767193974 10906281 52 18129679563586716386 11646440 116 17095529478387218341 11796584 16 14189569737035526575 11991303 11 18340204210557118494 12166972 35 15140684686888848716 12236239 1 17418374671394090291 12596602 18 15140951855356356849 12788726 201 16271658784402326603 13402501 40 17967247607156842565 13540713 5 16700072430603631258 13668630 136 13542464271942111809 13911987 19 18340758278997316159 14028597 1 13118270465416904300 14068700 675 16630525128737756728 14251764 18 13262684750883510738 14739800 52 16878486969548679793 14767858 380 17704071797987068186 14840074 17 17917991676718305997 15131766 46 17098633563960547900 15183329 4 18272088309600510928 15238133 3 16081091463192990726 15537594 2 16272205271867148335 15840311 113 16805325522240226004 18608769 82 17894915170109253227 20157964 124 18410294697115278946 21033648 29 17386563699948516000 21130935 74 15357691981359437344 21150785 3 18343016710251205283 22393880 68 15267050463237281583 23516275 137 14907363926082395887 23522609 53 16844755073910476219 23559900 14 17417801898381010667 24771750 20 17979363284465351144 249057 3 15267338527374105529 2838139 119 18336818766999447444 3004659 81 15051729798186933434 4325135 7 17346882234611517612 4340502 62 16587740936952447378 5104073 3 16443897255128706153 5265222 85 14764053614724477485 > 569.24 18.69 1.84 1.71 1.4 0.69 0.72 8.02 -1.19 -1.06 0.4 0.56 -0.02 1.77 > 1236.967 > 310 > 2 5 10 $$$$