19187798 -OEChem-04192404283D 43 45 0 1 0 0 0 0 0999 V2000 -1.7973 1.9248 -0.0441 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 2.8092 1.4588 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -2.0963 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -2.9927 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 1.0773 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -0.9181 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 0.4852 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 1.0875 0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 0.9899 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6906 -0.3419 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 1.9144 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.1225 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -0.2267 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.1477 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 0.7571 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.6393 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 0.4294 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -2.0027 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4107 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -3.4032 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -0.0152 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 0.0170 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -0.8620 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -0.3042 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 0.8748 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 1.5023 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -0.1173 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -0.9763 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 2.7379 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 2.3611 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -1.9056 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 -1.6213 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 0.1029 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 0.3002 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 1.7061 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -0.4098 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 1.7697 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -3.8525 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -4.0325 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -3.3023 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -1.7888 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 -0.7107 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3351 1.6425 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 21 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 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 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 19187798 > 0.8 > 1 40 37 33 65 22 25 51 27 57 11 70 63 43 23 6 13 47 12 64 68 41 30 35 14 62 10 58 60 56 32 34 8 3 39 24 26 45 53 67 46 69 49 61 48 42 18 66 15 38 31 4 55 52 5 20 50 36 59 7 44 19 29 16 54 9 2 21 28 17 > 27 1 -0.08 11 0.18 12 0.18 13 -0.18 14 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.43 36 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 > 7.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 13 14 16 17 rings 5 5 22 23 24 25 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0124C85600000001 > 60.688 > 45.76 > 10411042 1 17904486560622064347 107951 10 17313107453303870739 10835480 77 18270396213489243888 10906281 52 17987259814136052568 11315181 36 18411425024495269096 11646440 116 18201447981692476920 12011746 2 18411979156775037885 12236239 1 17022620879587048936 12516196 113 17703789215362982488 12788726 201 18201158728989033128 12838862 33 18336529573665760340 13257819 101 16661191560888959591 13402501 40 18342741818942297332 13544592 145 18342172310320906473 14251752 14 18260263027852645084 14790565 3 18337956671070844081 14931854 50 18341049614448896452 15099037 51 18412546517760033841 15183329 4 18410572860165496800 15849732 13 17749111097090734565 15927050 60 18407759244017776875 18608769 82 18336271249185475579 20567600 254 18260264131569894407 20642791 13 17988090971970489552 21267235 1 18410296952162623545 21279426 13 18410860936628754486 21360443 120 17967537844515865522 22122407 14 15285653053080858629 2215653 11 18202843258006513156 23402539 116 18411979174049820341 23559900 14 18200305649220011304 249057 3 18187651323595295836 3004659 81 18335423444421536182 3178227 256 18336561468731042201 335352 9 18413108377340472885 3383291 50 18340770424448067483 340366 18 17895482526219436204 350125 39 18409448064429544945 4015057 19 17916576673682996449 4073 2 18188776175656523730 437815 12 17989208148571842072 5265222 85 18189909776017559508 5283173 99 18411983529648220904 57527306 92 16226045587115067988 59755656 215 18412544284334868206 59755656 520 18408316688017524087 6138700 20 18340489980389601310 7226269 152 18342462534050969056 9709674 26 18053660557902534474 > 488.75 16.06 2.85 1.04 14.26 1.52 0.11 -2.97 5.6 -0.88 -1.15 -0.39 -0.13 1.03 > 1021.571 > 279 > 2 5 10 $$$$