@MOLECULE DB03173 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 6.0809 2.1975 -1.9009 O.3 1 noname -0.2758 2 C1 5.0658 2.5721 -1.0795 C.2 1 noname -0.0214 3 C2 7.3455 2.7302 -1.4950 C.3 1 noname 0.0642 4 C3 4.7327 1.7009 0.0076 C.2 1 noname 0.0000 5 C4 4.3635 3.8089 -1.2588 C.2 1 noname -0.0401 6 C5 8.4047 2.3396 -2.4916 C.3 1 noname -0.0262 7 C6 7.9252 2.2287 -0.1691 C.3 1 noname -0.0262 8 O2 5.3377 0.5018 0.1441 O.3 1 noname -0.8321 9 C7 3.7425 2.1339 0.9448 C.2 1 noname -0.0480 10 C8 3.3591 4.2565 -0.3671 C.2 1 noname -0.0855 11 C9 9.6504 2.8292 -1.7764 C.3 1 noname -0.0507 12 C10 9.3956 2.6330 -0.2791 C.3 1 noname -0.0507 13 C11 3.4517 1.2935 2.0454 C.2 1 noname -0.0878 14 C12 3.0823 3.3955 0.7326 C.2 1 noname -0.0644 15 N1 4.3602 0.4893 2.6666 N.3 1 noname -0.0618 16 C13 2.1690 1.1614 2.6223 C.2 1 noname -0.0194 17 C14 3.7055 -0.1460 3.6371 C.2 1 noname -0.0805 18 C15 2.3491 0.2333 3.6204 C.2 1 noname -0.0219 19 C16 4.2070 -1.0740 4.5922 C.2 1 noname -0.0327 20 C17 1.3785 -0.2830 4.5089 C.2 1 noname -0.0035 21 C18 3.2489 -1.6089 5.5020 C.2 1 noname -0.0136 22 C19 1.8680 -1.2295 5.4591 C.2 1 noname -0.0029 23 C20 1.0007 -1.7855 6.3468 C.2 1 noname 0.0007 24 N2 1.4200 -2.6326 7.2025 N.2 1 noname 0.1638 25 N3 -0.2656 -1.4508 6.3228 N.3 1 noname -0.1009 26 H1 7.0689 3.7830 -1.4383 H 1 noname 0.0608 27 H2 4.6048 4.4394 -2.1146 H 1 noname 0.0649 28 H3 8.4397 1.2518 -2.5518 H 1 noname 0.0293 29 H4 8.2645 2.9312 -3.3963 H 1 noname 0.0293 30 H5 7.4735 2.8023 0.6402 H 1 noname 0.0293 31 H6 7.8705 1.1401 -0.1621 H 1 noname 0.0293 32 H7 2.8345 5.2002 -0.5170 H 1 noname 0.0623 33 H8 10.4682 2.1669 -2.0605 H 1 noname 0.0267 34 H9 9.7284 3.9009 -1.9592 H 1 noname 0.0267 35 H10 9.5084 3.6027 0.2058 H 1 noname 0.0267 36 H11 9.9965 1.7855 0.0507 H 1 noname 0.0267 37 H12 2.3264 3.7185 1.4483 H 1 noname 0.0629 38 H13 5.3405 0.3834 2.4476 H 1 noname 0.1528 39 H14 1.2407 1.6664 2.3550 H 1 noname 0.0649 40 H15 5.2590 -1.3573 4.6249 H 1 noname 0.0642 41 H16 0.3338 0.0248 4.4649 H 1 noname 0.0638 42 H17 3.5814 -2.3278 6.2509 H 1 noname 0.0632 43 H18 0.8022 -3.3562 7.5415 H 1 noname 0.2870 44 H19 2.3700 -2.5801 7.5415 H 1 noname 0.2870 45 H20 -0.5302 -0.4762 6.3135 H 1 noname 0.1297 46 H21 -0.9773 -2.1674 6.3135 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 7 12 1 12 9 13 1 13 9 14 2 14 10 14 1 15 11 12 1 16 13 15 1 17 13 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 2 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 3 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1