@MOLECULE 72941957 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.0092 -1.0151 2.5442 O.3 1 noname -0.2860 2 O2 3.5094 1.2019 -0.2201 O.3 1 noname -0.3861 3 O3 1.6870 -1.2131 -0.0782 O.2 1 noname -0.2810 4 O4 -2.2516 0.7658 -0.9334 O.2 1 noname -0.2875 5 O5 2.9996 6.7454 -2.9709 O.3 1 noname -0.2861 6 N1 -0.0570 1.8496 -0.9308 N.3 1 noname -0.0620 7 C1 -2.0877 0.0656 2.2124 C.3 1 noname 0.0036 8 C2 -1.9709 0.9063 3.4853 C.3 1 noname -0.0418 9 C3 -1.1585 2.1687 3.1901 C.3 1 noname -0.0401 10 C4 1.2072 1.0986 -0.9235 C.3 1 noname 0.1081 11 C5 -0.7811 -0.3027 1.7629 C.2 1 noname 0.0285 12 C6 -0.3621 0.0724 0.5577 C.2 1 noname 0.1103 13 C7 -1.8607 2.9845 2.1027 C.3 1 noname -0.0324 14 C8 2.2886 1.9272 -0.2272 C.3 1 noname 0.1023 15 C9 0.9679 -0.1924 -0.1367 C.2 1 noname 0.1507 16 C10 -2.9001 -1.1968 2.5076 C.3 1 noname -0.0564 17 C11 -1.0417 3.0094 4.4631 C.3 1 noname -0.0622 18 C12 -1.0802 0.8882 -0.5145 C.2 1 noname 0.0547 19 C13 2.4743 3.1856 -0.9438 C.2 1 noname -0.0538 20 C14 -1.1013 4.1643 1.8268 C.2 1 noname -0.0896 21 C15 1.7144 3.4600 -2.0749 C.2 1 noname -0.0394 22 C16 3.4110 4.1093 -0.4950 C.2 1 noname -0.0394 23 C17 -1.5251 5.0284 0.9088 C.2 1 noname -0.0905 24 C18 1.8911 4.6581 -2.7571 C.2 1 noname -0.0288 25 C19 3.5878 5.3074 -1.1772 C.2 1 noname -0.0288 26 C20 2.8279 5.5818 -2.3083 C.2 1 noname -0.0012 27 C21 -0.7658 6.2083 0.6329 C.3 1 noname -0.0470 28 H1 -2.5879 0.6468 1.4377 H 1 noname 0.0370 29 H2 -2.9669 1.1871 3.8279 H 1 noname 0.0276 30 H3 -1.4706 0.3252 4.2600 H 1 noname 0.0276 31 H4 -0.1625 1.8879 2.8475 H 1 noname 0.0303 32 H5 1.5692 0.8999 -1.9323 H 1 noname 0.0586 33 H6 -2.8566 3.2652 2.4453 H 1 noname 0.0312 34 H7 -1.9438 2.3855 1.1959 H 1 noname 0.0312 35 H8 1.9833 2.1347 0.7984 H 1 noname 0.0673 36 H9 -2.9833 -1.7957 1.6007 H 1 noname 0.0237 37 H10 -3.8961 -0.9160 2.8502 H 1 noname 0.0237 38 H11 -2.3999 -1.7779 3.2823 H 1 noname 0.0237 39 H12 -0.1857 2.7828 -1.1621 H 1 noname 0.1322 40 H13 -0.4629 3.9088 4.2527 H 1 noname 0.0233 41 H14 -2.0377 3.2902 4.8057 H 1 noname 0.0233 42 H15 -0.5414 2.4283 5.2377 H 1 noname 0.0233 43 H16 -0.2601 4.3380 2.3190 H 1 noname 0.0572 44 H17 0.8602 -1.1783 2.0865 H 1 noname 0.2177 45 H18 3.7839 1.0154 -1.1422 H 1 noname 0.2110 46 H19 1.0270 2.7822 -2.4042 H 1 noname 0.0627 47 H20 3.9687 3.9079 0.3350 H 1 noname 0.0627 48 H21 -2.3664 4.8547 0.4166 H 1 noname 0.0569 49 H22 1.3335 4.8594 -3.5871 H 1 noname 0.0650 50 H23 4.2752 5.9852 -0.8479 H 1 noname 0.0650 51 H24 -1.3758 7.0886 0.8352 H 1 noname 0.0273 52 H25 -0.4631 6.2089 -0.4143 H 1 noname 0.0273 53 H26 0.1204 6.2267 1.2673 H 1 noname 0.0273 54 H27 2.3900 6.7778 -3.7376 H 1 noname 0.2181 @BOND 1 1 11 1 2 1 44 1 3 2 14 1 4 2 45 1 5 3 15 2 6 4 18 2 7 5 26 1 8 5 54 1 9 6 10 1 10 6 18 1 11 6 39 1 12 7 8 1 13 7 11 1 14 7 16 1 15 7 28 1 16 8 9 1 17 8 29 1 18 8 30 1 19 9 13 1 20 9 17 1 21 9 31 1 22 10 14 1 23 10 15 1 24 10 32 1 25 11 12 2 26 12 15 1 27 12 18 1 28 13 20 1 29 13 33 1 30 13 34 1 31 14 19 1 32 14 35 1 33 16 36 1 34 16 37 1 35 16 38 1 36 17 40 1 37 17 41 1 38 17 42 1 39 19 21 2 40 19 22 1 41 20 23 2 42 20 43 1 43 21 24 1 44 21 46 1 45 22 25 2 46 22 47 1 47 23 27 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 26 1 52 25 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1