@MOLECULE DB06800 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.2555 -1.9608 -3.6144 O.2 1 noname -0.2882 2 C1 0.7901 -0.9963 -3.0258 C.2 1 noname 0.1546 3 C2 0.1871 -0.3449 -1.7473 C.3 1 noname 0.1355 4 C3 2.1084 -0.3453 -3.5037 C.3 1 noname 0.0119 5 O2 -0.5781 0.8600 -2.0211 O.3 1 noname -0.2547 6 C4 1.2430 -0.0118 -0.6550 C.3 1 noname 0.0735 7 C5 3.1919 -0.0810 -2.4158 C.3 1 noname -0.0095 8 C6 0.0012 1.9138 -1.3848 C.2 1 noname 0.0325 9 C7 1.1005 1.4733 -0.6470 C.2 1 noname -0.0068 10 C8 2.7611 -0.4273 -0.9483 C.3 1 noname 0.1287 11 C9 0.7768 -0.7083 0.6647 C.3 1 noname 0.0114 12 C10 -0.0701 3.2376 -1.8026 C.2 1 noname 0.0243 13 C11 2.0747 2.3497 -0.1443 C.2 1 noname -0.0475 14 O3 3.0020 -1.8400 -0.8652 O.3 1 noname -0.3816 15 C12 3.5971 0.2897 0.1825 C.3 1 noname 0.0355 16 C13 1.7444 -0.3974 1.8515 C.3 1 noname -0.0089 17 O4 -0.8580 3.6229 -2.8288 O.3 1 noname -0.2760 18 C14 0.7611 4.1888 -1.0624 C.2 1 noname -0.0223 19 C15 1.8409 3.7193 -0.1830 C.2 1 noname -0.0573 20 C16 3.4168 1.8613 0.2824 C.3 1 noname 0.0401 21 N1 3.2068 -0.3653 1.4775 N.4 1 noname 0.0150 22 C17 3.9770 0.2225 2.5724 C.3 1 noname -0.0071 23 C18 3.5256 -1.7789 1.2837 C.3 1 noname -0.0208 24 C19 5.4702 0.0042 2.3202 C.3 1 noname 0.0072 25 C20 6.2763 0.6192 3.4660 C.3 1 noname -0.0438 26 C21 6.0470 -0.8927 3.4173 C.3 1 noname -0.0438 27 H1 -0.5398 -1.0659 -1.3731 H 1 noname 0.0702 28 H2 2.5528 -1.0719 -4.1838 H 1 noname 0.0348 29 H3 1.8209 0.6400 -3.8707 H 1 noname 0.0348 30 H4 4.0105 -0.7611 -2.6508 H 1 noname 0.0303 31 H5 3.3578 0.9963 -2.4277 H 1 noname 0.0303 32 H6 -0.1819 -0.2601 0.9257 H 1 noname 0.0344 33 H7 0.8462 -1.7813 0.4860 H 1 noname 0.0344 34 H8 3.0469 -2.1032 0.0569 H 1 noname 0.2112 35 H9 4.6581 0.1391 -0.0168 H 1 noname 0.1012 36 H10 1.5141 0.6169 2.1773 H 1 noname 0.0940 37 H11 1.6500 -1.2289 2.5499 H 1 noname 0.0940 38 H12 -1.2021 2.8468 -3.2770 H 1 noname 0.2183 39 H13 0.5742 5.2575 -1.1670 H 1 noname 0.0651 40 H14 2.4580 4.3760 0.4302 H 1 noname 0.0626 41 H15 4.1102 2.3065 -0.4311 H 1 noname 0.0387 42 H16 3.4802 2.1217 1.3389 H 1 noname 0.0387 43 H17 3.7897 1.2954 2.5291 H 1 noname 0.0943 44 H18 3.7084 -0.3421 3.4652 H 1 noname 0.0943 45 H19 3.6348 -2.2631 2.2541 H 1 noname 0.0902 46 H20 2.7217 -2.2595 0.7262 H 1 noname 0.0902 47 H21 4.4580 -1.8679 0.7262 H 1 noname 0.0902 48 H22 5.5184 0.0319 1.2316 H 1 noname 0.0369 49 H23 7.2819 0.9526 3.2098 H 1 noname 0.0272 50 H24 5.6964 1.1607 4.2134 H 1 noname 0.0272 51 H25 5.3258 -1.2841 4.1348 H 1 noname 0.0272 52 H26 6.9112 -1.4922 3.1312 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 2 20 13 19 2 21 13 20 1 22 15 21 1 23 15 20 1 24 16 21 1 25 18 19 1 26 21 22 1 27 21 23 1 28 22 24 1 29 24 25 1 30 24 26 1 31 25 26 1 32 3 27 1 33 4 28 1 34 4 29 1 35 7 30 1 36 7 31 1 37 11 32 1 38 11 33 1 39 14 34 1 40 15 35 1 41 16 36 1 42 16 37 1 43 17 38 1 44 18 39 1 45 19 40 1 46 20 41 1 47 20 42 1 48 22 43 1 49 22 44 1 50 23 45 1 51 23 46 1 52 23 47 1 53 24 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 @SUBSTRUCTURE 1 noname 1