@MOLECULE DB04794 42 45 1 SMALL USER_CHARGES @ATOM 1 N1 2.1885 5.7948 2.2093 N.2 1 noname -0.2415 2 C1 1.9354 4.5036 1.9662 C.2 1 noname -0.0460 3 C2 1.8059 6.5246 1.1551 C.2 1 noname 0.0088 4 N2 1.3772 4.3793 0.7557 N.3 1 noname -0.0392 5 C3 1.2825 5.6329 0.2362 C.2 1 noname -0.0686 6 C4 1.2279 3.0941 0.1190 C.3 1 noname 0.0057 7 C5 1.9650 3.1415 -1.1870 C.2 1 noname -0.0427 8 C6 -0.1189 2.3192 0.2260 C.2 1 noname -0.0442 9 C7 1.2288 3.5009 -2.3679 C.2 1 noname -0.0491 10 C8 3.3991 3.1036 -1.1568 C.2 1 noname -0.0491 11 C9 -0.1506 1.0581 0.8096 C.2 1 noname -0.0537 12 C10 -1.2891 2.8888 -0.2621 C.2 1 noname -0.0537 13 C11 1.9562 3.8147 -3.5338 C.2 1 noname -0.0445 14 C12 4.1092 3.4252 -2.3546 C.2 1 noname -0.0445 15 C13 -1.3526 0.3665 0.9050 C.2 1 noname -0.0590 16 C14 -2.4910 2.1973 -0.1667 C.2 1 noname -0.0590 17 C15 3.4058 3.7738 -3.5705 C.2 1 noname -0.0436 18 C16 -2.5228 0.9361 0.4169 C.2 1 noname -0.0648 19 C17 4.0706 4.0104 -4.8730 C.2 1 noname -0.0409 20 C18 5.5122 3.9506 -4.9785 C.2 1 noname -0.0478 21 C19 3.3300 4.2867 -6.0982 C.2 1 noname -0.0478 22 C20 6.1899 4.1746 -6.2241 C.2 1 noname -0.0576 23 C21 3.9844 4.5123 -7.3455 C.2 1 noname -0.0576 24 C22 5.4092 4.4546 -7.3812 C.2 1 noname -0.0607 25 H1 2.1506 3.6809 2.6481 H 1 noname 0.1015 26 H2 1.8998 7.6068 1.0648 H 1 noname 0.0853 27 H3 0.8633 5.8784 -0.7396 H 1 noname 0.0808 28 H4 1.7756 2.4306 0.7883 H 1 noname 0.0612 29 H5 0.1393 3.5347 -2.3790 H 1 noname 0.0626 30 H6 3.9360 2.8372 -0.2464 H 1 noname 0.0626 31 H7 0.7670 0.6114 1.1924 H 1 noname 0.0626 32 H8 -1.2642 3.8778 -0.7198 H 1 noname 0.0626 33 H9 1.3884 4.0936 -4.4215 H 1 noname 0.0629 34 H10 5.1989 3.4042 -2.3405 H 1 noname 0.0629 35 H11 -1.3775 -0.6224 1.3627 H 1 noname 0.0622 36 H12 -3.4087 2.6440 -0.5495 H 1 noname 0.0622 37 H13 -3.4654 0.3938 0.4917 H 1 noname 0.0622 38 H14 6.1064 3.7300 -4.0917 H 1 noname 0.0629 39 H15 2.2409 4.3262 -6.0809 H 1 noname 0.0629 40 H16 7.2771 4.1327 -6.2901 H 1 noname 0.0622 41 H17 3.4106 4.7233 -8.2479 H 1 noname 0.0622 42 H18 5.9202 4.6311 -8.3277 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 5 2 5 6 4 1 6 4 5 1 7 6 7 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 16 2 17 13 17 2 18 14 17 1 19 15 18 2 20 16 18 1 21 17 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 2 25 1 29 3 26 1 30 5 27 1 31 6 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1