@MOLECULE DB04509 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 4.2492 -5.4474 -0.8985 O.2 1 noname -0.2882 2 C1 3.8570 -4.3007 -1.2049 C.2 1 noname 0.1546 3 C2 2.5084 -3.7053 -0.7053 C.3 1 noname 0.1355 4 C3 4.6687 -3.3490 -2.1135 C.3 1 noname 0.0119 5 O2 1.4345 -3.8164 -1.6783 O.3 1 noname -0.2547 6 C4 2.6061 -2.2191 -0.2575 C.3 1 noname 0.0735 7 C5 4.8250 -1.8786 -1.6229 C.3 1 noname -0.0095 8 C6 1.0056 -2.5706 -2.0174 C.2 1 noname 0.0325 9 C7 1.7055 -1.6139 -1.2814 C.2 1 noname -0.0068 10 C8 4.0506 -1.5300 -0.3046 C.3 1 noname 0.1287 11 C9 2.0591 -2.1412 1.2048 C.3 1 noname 0.0114 12 C10 0.4310 -2.2269 -3.2355 C.2 1 noname 0.0243 13 C11 1.7148 -0.2530 -1.6247 C.2 1 noname -0.0475 14 O3 4.9430 -1.9831 0.7244 O.3 1 noname -0.3816 15 C12 3.7676 0.0066 -0.0799 C.3 1 noname 0.0358 16 C13 2.0633 -0.6742 1.7428 C.3 1 noname -0.0087 17 O4 0.1124 -3.1539 -4.1637 O.3 1 noname -0.2760 18 C14 0.1922 -0.7985 -3.4509 C.2 1 noname -0.0223 19 C15 0.8309 0.2091 -2.5928 C.2 1 noname -0.0573 20 C16 2.7527 0.6771 -1.0962 C.3 1 noname 0.0401 21 N1 3.2638 0.1428 1.3293 N.4 1 noname 0.0176 22 C17 4.3617 -0.0966 2.2646 C.3 1 noname 0.0089 23 C18 2.8991 1.5430 1.5386 C.3 1 noname -0.0206 24 C19 3.8824 0.0330 3.6056 C.2 1 noname -0.0583 25 C20 4.7134 -0.1437 4.6289 C.2 1 noname -0.0761 26 H1 2.2056 -4.3395 0.1279 H 1 noname 0.0702 27 H2 5.6784 -3.7594 -2.1232 H 1 noname 0.0348 28 H3 4.0972 -3.2856 -3.0395 H 1 noname 0.0348 29 H4 5.8820 -1.7640 -1.3827 H 1 noname 0.0303 30 H5 4.3732 -1.2637 -2.4013 H 1 noname 0.0303 31 H6 1.0140 -2.4471 1.1579 H 1 noname 0.0344 32 H7 2.7623 -2.6968 1.8252 H 1 noname 0.0344 33 H8 4.9548 -2.9429 0.7380 H 1 noname 0.2112 34 H9 4.6997 0.5572 -0.2069 H 1 noname 0.1012 35 H10 1.2106 -0.1760 1.2816 H 1 noname 0.0941 36 H11 2.1310 -0.7458 2.8283 H 1 noname 0.0941 37 H12 -0.1654 -3.9622 -3.7265 H 1 noname 0.2183 38 H13 -0.4678 -0.4820 -4.2585 H 1 noname 0.0651 39 H14 0.6519 1.2813 -2.6730 H 1 noname 0.0626 40 H15 3.3293 0.9714 -1.9732 H 1 noname 0.0387 41 H16 2.1911 1.4254 -0.5370 H 1 noname 0.0387 42 H17 4.6647 -1.1368 2.1453 H 1 noname 0.0989 43 H18 5.0883 0.7028 2.1190 H 1 noname 0.0989 44 H19 2.8455 1.7487 2.6076 H 1 noname 0.0903 45 H20 3.6512 2.1865 1.0820 H 1 noname 0.0903 46 H21 1.9287 1.7378 1.0820 H 1 noname 0.0903 47 H22 2.8494 0.2744 3.8561 H 1 noname 0.0637 48 H23 5.7867 -0.2161 4.4531 H 1 noname 0.0537 49 H24 4.3212 -0.2161 5.6433 H 1 noname 0.0537 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 2 20 13 19 2 21 13 20 1 22 15 21 1 23 15 20 1 24 16 21 1 25 18 19 1 26 21 22 1 27 21 23 1 28 22 24 1 29 24 25 2 30 3 26 1 31 4 27 1 32 4 28 1 33 7 29 1 34 7 30 1 35 11 31 1 36 11 32 1 37 14 33 1 38 15 34 1 39 16 35 1 40 16 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 @SUBSTRUCTURE 1 noname 1