@MOLECULE DB04126 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.5944 0.3285 1.4858 O.2 1 noname -0.2859 2 C1 1.4117 0.0710 1.1735 C.2 1 noname 0.0552 3 N1 0.9961 0.2561 -0.0869 N.3 1 noname -0.0625 4 C2 0.4832 -0.4313 2.1820 C.3 1 noname 0.1365 5 C3 -0.3379 -0.0343 -0.4392 C.3 1 noname 0.0880 6 O2 0.3621 0.5197 3.2295 O.3 1 noname -0.3832 7 C4 -0.8874 -0.6633 1.5428 C.3 1 noname 0.0680 8 C5 -0.3547 -1.0612 -1.4769 C.2 1 noname 0.0460 9 C6 -1.0140 1.2334 -0.9653 C.3 1 noname -0.0265 10 C7 -1.8159 -1.1657 2.5513 C.2 1 noname 0.1363 11 O3 -0.9320 -2.1503 -1.2691 O.2 1 noname -0.2908 12 N2 0.2488 -0.8363 -2.6519 N.3 1 noname -0.0747 13 C8 -0.9964 2.3096 0.1221 C.3 1 noname -0.0451 14 O4 -2.9986 -1.4232 2.2390 O.2 1 noname -0.2549 15 O5 -1.3972 -1.3522 3.8211 O.3 1 noname -0.2181 16 C9 0.2326 -1.8281 -3.6541 C.3 1 noname 0.0030 17 C10 -1.6725 3.5773 -0.4039 C.3 1 noname -0.0627 18 C11 0.4512 2.6247 0.5044 C.3 1 noname -0.0627 19 C12 0.9865 -1.3214 -4.8853 C.3 1 noname -0.0378 20 C13 0.9689 -2.3976 -5.9727 C.3 1 noname -0.0459 21 C14 1.7227 -1.8909 -7.2039 C.3 1 noname -0.0627 22 C15 1.6450 -3.6653 -5.4466 C.3 1 noname -0.0627 23 H1 1.6701 0.6051 -0.7533 H 1 noname 0.1319 24 H2 0.9000 -1.3353 2.6261 H 1 noname 0.0703 25 H3 -0.8133 -0.4282 0.4591 H 1 noname 0.0566 26 H4 0.2652 0.0619 4.0677 H 1 noname 0.2111 27 H5 -1.2757 0.3075 1.2350 H 1 noname 0.0404 28 H6 -0.7781 -1.4636 0.8109 H 1 noname 0.0404 29 H7 -0.3963 1.6030 -1.7838 H 1 noname 0.0290 30 H8 -2.0597 0.9820 -1.1423 H 1 noname 0.0290 31 H9 0.7036 0.0566 -2.7789 H 1 noname 0.1310 32 H10 -1.5335 1.9486 0.9993 H 1 noname 0.0298 33 H11 -1.3371 -2.2928 4.0034 H 1 noname 0.2213 34 H12 0.7881 -2.6683 -3.2374 H 1 noname 0.0433 35 H13 -0.8166 -1.9485 -3.9238 H 1 noname 0.0433 36 H14 -1.9993 4.1901 0.4361 H 1 noname 0.0233 37 H15 -0.9646 4.1412 -1.0114 H 1 noname 0.0233 38 H16 -2.5352 3.3036 -1.0114 H 1 noname 0.0233 39 H17 0.5440 2.6449 1.5902 H 1 noname 0.0233 40 H18 1.1097 1.8572 0.0976 H 1 noname 0.0233 41 H19 0.7310 3.5965 0.0976 H 1 noname 0.0233 42 H20 0.4221 -0.4732 -5.2728 H 1 noname 0.0282 43 H21 2.0268 -1.1930 -4.5864 H 1 noname 0.0282 44 H22 -0.0624 -2.6221 -6.2450 H 1 noname 0.0297 45 H23 2.0795 -2.7403 -7.7865 H 1 noname 0.0233 46 H24 1.0539 -1.2858 -7.8159 H 1 noname 0.0233 47 H25 2.5719 -1.2858 -6.8864 H 1 noname 0.0233 48 H26 1.6392 -3.6545 -4.3567 H 1 noname 0.0233 49 H27 1.1034 -4.5410 -5.8042 H 1 noname 0.0233 50 H28 2.6739 -3.7034 -5.8042 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 12 16 1 16 13 17 1 17 13 18 1 18 16 19 1 19 19 20 1 20 20 21 1 21 20 22 1 22 3 23 1 23 4 24 1 24 5 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 9 29 1 29 9 30 1 30 12 31 1 31 13 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 17 36 1 36 17 37 1 37 17 38 1 38 18 39 1 39 18 40 1 40 18 41 1 41 19 42 1 42 19 43 1 43 20 44 1 44 21 45 1 45 21 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 22 50 1 @SUBSTRUCTURE 1 noname 1