@MOLECULE DB01091 51 53 1 SMALL USER_CHARGES @ATOM 1 N1 3.3638 -0.8413 0.3650 N.3 1 noname -0.2977 2 C1 2.1540 -1.3341 -0.2917 C.3 1 noname 0.0241 3 C2 4.2849 -1.9545 0.5884 C.3 1 noname 0.0235 4 C3 4.0062 0.1598 -0.4849 C.3 1 noname -0.0126 5 C4 1.2342 -0.2225 -0.5148 C.2 1 noname -0.0345 6 C5 5.4929 -1.4623 1.2442 C.2 1 noname -0.0549 7 C6 0.2939 0.1068 0.4545 C.2 1 noname -0.0339 8 C7 1.2987 0.5065 -1.6965 C.2 1 noname -0.0479 9 C8 6.5203 -2.3436 1.5603 C.2 1 noname -0.0537 10 C9 5.6157 -0.1125 1.5524 C.2 1 noname -0.0537 11 C10 -0.5819 1.1651 0.2421 C.2 1 noname -0.0388 12 C11 0.2294 -0.6222 1.6362 C.2 1 noname -0.0452 13 C12 0.4229 1.5648 -1.9090 C.2 1 noname -0.0542 14 C13 7.6704 -1.8751 2.1846 C.2 1 noname -0.0597 15 C14 6.7659 0.3560 2.1767 C.2 1 noname -0.0597 16 C15 -0.5174 1.8941 -0.9397 C.2 1 noname -0.0468 17 C16 -1.5221 1.4944 1.2114 C.2 1 noname -0.0473 18 C17 -0.7109 -0.2929 2.6055 C.2 1 noname -0.0565 19 C18 7.7932 -0.5253 2.4928 C.2 1 noname -0.0542 20 C19 -1.5867 0.7654 2.3931 C.2 1 noname -0.0569 21 C20 9.0013 -0.0331 3.1485 C.3 1 noname 0.0152 22 C21 10.0253 0.3782 2.0888 C.3 1 noname -0.0561 23 C22 8.6529 1.1767 4.0179 C.3 1 noname -0.0561 24 C23 9.5916 -1.1387 4.0261 C.3 1 noname -0.0561 25 H1 2.4544 -1.6957 -1.2751 H 1 noname 0.0481 26 H2 1.6664 -2.0092 0.4117 H 1 noname 0.0481 27 H3 3.7982 -2.6298 1.2922 H 1 noname 0.0481 28 H4 4.5862 -2.3163 -0.3946 H 1 noname 0.0481 29 H5 4.4886 0.9114 0.1400 H 1 noname 0.0394 30 H6 4.7536 -0.3235 -1.1142 H 1 noname 0.0394 31 H7 3.2556 0.6379 -1.1142 H 1 noname 0.0394 32 H8 2.0360 0.2482 -2.4566 H 1 noname 0.0626 33 H9 6.4240 -3.4021 1.3187 H 1 noname 0.0626 34 H10 4.8101 0.5786 1.3044 H 1 noname 0.0626 35 H11 0.9161 -1.4521 1.8028 H 1 noname 0.0629 36 H12 0.4735 2.1364 -2.8357 H 1 noname 0.0622 37 H13 8.4761 -2.5662 2.4325 H 1 noname 0.0625 38 H14 6.8621 1.4145 2.4183 H 1 noname 0.0625 39 H15 -1.2041 2.7240 -1.1063 H 1 noname 0.0629 40 H16 -2.2089 2.3243 1.0448 H 1 noname 0.0629 41 H17 -0.7615 -0.8646 3.5322 H 1 noname 0.0622 42 H18 -2.3240 1.0236 3.1532 H 1 noname 0.0622 43 H19 10.9290 0.7413 2.5784 H 1 noname 0.0239 44 H20 10.2700 -0.4826 1.4665 H 1 noname 0.0239 45 H21 9.6065 1.1691 1.4665 H 1 noname 0.0239 46 H22 8.7317 0.9029 5.0700 H 1 noname 0.0239 47 H23 9.3446 1.9909 3.8015 H 1 noname 0.0239 48 H24 7.6341 1.4983 3.8015 H 1 noname 0.0239 49 H25 9.4542 -0.8812 5.0764 H 1 noname 0.0239 50 H26 9.0856 -2.0804 3.8137 H 1 noname 0.0239 51 H27 10.6557 -1.2420 3.8137 H 1 noname 0.0239 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 16 1 16 11 17 2 17 12 18 1 18 13 16 2 19 14 19 2 20 15 19 1 21 17 20 1 22 18 20 2 23 19 21 1 24 21 22 1 25 21 23 1 26 21 24 1 27 2 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 4 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 @SUBSTRUCTURE 1 noname 1