@MOLECULE 118796482 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.0268 -0.2287 1.6827 O.3 1 noname -0.2674 2 O2 -5.0847 -6.1469 1.5106 O.3 1 noname -0.2653 3 O3 -8.4345 -3.0875 2.9041 O.3 1 noname -0.2653 4 O4 2.6747 1.8657 1.0458 O.3 1 noname -0.2674 5 O5 -7.5835 -5.6644 2.5258 O.3 1 noname -0.2574 6 N1 -2.9556 -1.9077 0.7084 N.3 1 noname -0.3123 7 C1 -0.7514 -1.3303 -0.1735 C.3 1 noname 0.0263 8 C2 -2.0763 -0.7902 0.3686 C.3 1 noname -0.0003 9 C3 -4.2216 -1.3916 1.2264 C.3 1 noname 0.0208 10 C4 0.1267 -0.2143 -0.5129 C.2 1 noname -0.0191 11 C5 -5.0997 -2.5076 1.5658 C.2 1 noname -0.0424 12 C6 0.9952 0.3019 0.4417 C.2 1 noname 0.0190 13 C7 -6.3673 -2.2628 2.0808 C.2 1 noname -0.0263 14 C8 -4.6680 -3.8148 1.3739 C.2 1 noname -0.0263 15 C9 0.0941 0.3320 -1.7906 C.2 1 noname -0.0675 16 C10 -5.5039 -4.8773 1.6970 C.2 1 noname 0.0353 17 C11 -7.2033 -3.3252 2.4039 C.2 1 noname 0.0353 18 C12 1.8312 1.3644 0.1186 C.2 1 noname 0.0226 19 C13 -6.7716 -4.6325 2.2120 C.2 1 noname 0.0491 20 C14 0.9301 1.3945 -2.1138 C.2 1 noname -0.0654 21 C15 1.7986 1.9106 -1.1591 C.2 1 noname -0.0314 22 C16 1.9829 -1.2778 1.7247 C.3 1 noname 0.0424 23 C17 -5.4388 -6.5754 0.2039 C.3 1 noname 0.0424 24 C18 -9.3672 -2.9874 1.8381 C.3 1 noname 0.0424 25 C19 2.0255 2.9045 1.7639 C.3 1 noname 0.0424 26 C20 -7.3671 -6.0430 3.8772 C.3 1 noname 0.0425 27 H1 -0.9403 -1.9281 -1.0652 H 1 noname 0.0330 28 H2 -0.2741 -1.9504 0.5853 H 1 noname 0.0330 29 H3 -2.5536 -0.1701 -0.3903 H 1 noname 0.0431 30 H4 -1.8873 -0.1923 1.2602 H 1 noname 0.0431 31 H5 -4.6988 -0.7715 0.4676 H 1 noname 0.0478 32 H6 -4.0326 -0.7938 2.1180 H 1 noname 0.0478 33 H7 -2.5081 -2.4891 1.4199 H 1 noname 0.1225 34 H8 -6.6841 -1.3035 2.2216 H 1 noname 0.0654 35 H9 -3.7377 -3.9945 0.9960 H 1 noname 0.0654 36 H10 -0.5432 -0.0468 -2.4912 H 1 noname 0.0626 37 H11 0.9062 1.7953 -3.0514 H 1 noname 0.0623 38 H12 2.4121 2.6903 -1.3962 H 1 noname 0.0651 39 H13 2.0084 -1.7062 2.7267 H 1 noname 0.0535 40 H14 1.7070 -2.0498 1.0064 H 1 noname 0.0535 41 H15 2.9672 -0.8827 1.4733 H 1 noname 0.0535 42 H16 -5.1003 -7.6005 0.0535 H 1 noname 0.0535 43 H17 -6.5216 -6.5295 0.0875 H 1 noname 0.0535 44 H18 -4.9663 -5.9250 -0.5322 H 1 noname 0.0535 45 H19 -10.3613 -2.7954 2.2419 H 1 noname 0.0535 46 H20 -9.3776 -3.9210 1.2755 H 1 noname 0.0535 47 H21 -9.0787 -2.1690 1.1785 H 1 noname 0.0535 48 H22 2.7066 3.3093 2.5125 H 1 noname 0.0535 49 H23 1.1388 2.5061 2.2570 H 1 noname 0.0535 50 H24 1.7328 3.6955 1.0735 H 1 noname 0.0535 51 H25 -8.0227 -6.8761 4.1306 H 1 noname 0.0535 52 H26 -7.5845 -5.1979 4.5305 H 1 noname 0.0535 53 H27 -6.3281 -6.3454 4.0079 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 22 1 3 2 16 1 4 2 23 1 5 3 17 1 6 3 24 1 7 4 18 1 8 4 25 1 9 5 19 1 10 5 26 1 11 6 8 1 12 6 9 1 13 6 33 1 14 7 8 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 2 24 10 15 1 25 11 13 2 26 11 14 1 27 12 18 1 28 13 17 1 29 13 34 1 30 14 16 2 31 14 35 1 32 15 20 2 33 15 36 1 34 16 19 1 35 17 19 2 36 18 21 2 37 20 21 1 38 20 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 26 53 1 @SUBSTRUCTURE 1 noname 1