@MOLECULE DB07184 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1944 -2.0761 -0.2272 S.3 1 noname -0.0987 2 C1 0.4135 -0.5804 0.5513 C.2 1 noname -0.0047 3 C2 -2.0334 -2.1210 -0.3429 C.3 1 noname 0.0105 4 N1 0.5650 0.5767 -0.2170 N.3 1 noname 0.0526 5 C3 0.8524 -0.5514 1.9262 C.2 1 noname 0.0673 6 C4 -2.4329 -2.4556 -1.8191 C.3 1 noname -0.0409 7 C5 -2.8465 -0.8810 0.1742 C.3 1 noname -0.0409 8 C6 0.9752 1.7462 0.3686 C.2 1 noname 0.0349 9 C7 0.3517 0.6288 -1.6535 C.3 1 noname 0.1120 10 C8 1.3998 0.6652 2.4309 C.2 1 noname 0.0721 11 C9 0.7260 -1.7085 2.8362 C.3 1 noname -0.0148 12 C10 -3.9734 -2.5379 -2.0982 C.3 1 noname -0.0522 13 C11 -4.3439 -1.2944 0.2745 C.3 1 noname -0.0522 14 O1 1.0311 2.8496 -0.2403 O.2 1 noname -0.2789 15 N2 1.3874 1.7698 1.6555 N.3 1 noname 0.0817 16 O2 -1.0186 0.6530 -2.0263 O.3 1 noname -0.3653 17 O3 1.8882 0.8313 3.5809 O.2 1 noname -0.2868 18 C12 -0.6221 -1.6456 3.5571 C.3 1 noname -0.0584 19 C13 1.8571 -1.6734 3.8660 C.3 1 noname -0.0584 20 C14 -4.9578 -1.9436 -1.0179 C.3 1 noname -0.0532 21 C15 -1.1232 0.7035 -3.4415 C.3 1 noname 0.0457 22 C16 -2.5994 0.7296 -3.8431 C.3 1 noname -0.0415 23 H1 -2.5155 -2.8523 0.3059 H 1 noname 0.0420 24 H2 -2.0731 -1.6165 -2.4147 H 1 noname 0.0278 25 H3 -2.0492 -3.4590 -2.0036 H 1 noname 0.0278 26 H4 -2.5062 -0.6719 1.1884 H 1 noname 0.0278 27 H5 -2.7808 -0.1091 -0.5926 H 1 noname 0.0278 28 H6 0.7605 1.5819 -1.9892 H 1 noname 0.0749 29 H7 0.7452 -0.3048 -2.0554 H 1 noname 0.0749 30 H8 0.7913 -2.6126 2.2308 H 1 noname 0.0349 31 H9 -4.1276 -1.9268 -2.9875 H 1 noname 0.0267 32 H10 -4.1942 -3.6049 -2.1251 H 1 noname 0.0267 33 H11 -4.3764 -2.0720 1.0376 H 1 noname 0.0267 34 H12 -4.8895 -0.3624 0.4225 H 1 noname 0.0267 35 H13 1.6976 2.6452 2.0524 H 1 noname 0.1418 36 H14 -0.4586 -1.6532 4.6347 H 1 noname 0.0236 37 H15 -1.1425 -0.7304 3.2750 H 1 noname 0.0236 38 H16 -1.2255 -2.5084 3.2750 H 1 noname 0.0236 39 H17 1.4344 -1.6865 4.8706 H 1 noname 0.0236 40 H18 2.4989 -2.5439 3.7305 H 1 noname 0.0236 41 H19 2.4438 -0.7648 3.7305 H 1 noname 0.0236 42 H20 -5.4689 -1.1247 -1.5240 H 1 noname 0.0266 43 H21 -5.5266 -2.7998 -0.6551 H 1 noname 0.0266 44 H22 -0.6774 1.6547 -3.7323 H 1 noname 0.0564 45 H23 -0.6926 -0.2320 -3.7985 H 1 noname 0.0564 46 H24 -3.2196 0.7405 -2.9469 H 1 noname 0.0254 47 H25 -2.7993 1.6232 -4.4343 H 1 noname 0.0254 48 H26 -2.8307 -0.1565 -4.4343 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 2 17 10 15 1 18 11 18 1 19 11 19 1 20 12 20 1 21 13 20 1 22 16 21 1 23 21 22 1 24 3 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 15 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 @SUBSTRUCTURE 1 noname 1