@MOLECULE 76964431 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7774 0.0469 -1.5908 O.3 1 noname -0.1441 2 O2 1.4706 0.7263 -1.1800 O.2 1 noname -0.2442 3 N1 -0.6427 4.5192 -2.9519 N.3 1 noname -0.3037 4 C1 -0.3669 1.9990 -0.1218 C.3 1 noname 0.1102 5 C2 -0.2305 3.3564 -0.8429 C.3 1 noname -0.0169 6 C3 -1.7209 1.4236 0.0319 C.2 1 noname -0.0036 7 C4 -0.7719 3.2331 -2.2686 C.3 1 noname -0.0001 8 C5 0.4409 2.0123 1.1989 C.2 1 noname -0.0460 9 C6 0.2437 0.8847 -1.0007 C.2 1 noname 0.1660 10 C7 -1.8544 0.2815 -0.7952 C.2 1 noname 0.0163 11 C8 -2.8004 1.8250 0.8880 C.2 1 noname -0.0386 12 C9 -1.1601 4.4014 -4.3142 C.3 1 noname -0.0046 13 C10 0.7661 4.9073 -2.9975 C.3 1 noname -0.0046 14 C11 0.1378 2.9388 2.1897 C.2 1 noname -0.0515 15 C12 1.4693 1.0976 1.3938 C.2 1 noname -0.0515 16 C13 -3.0268 -0.5305 -0.7747 C.2 1 noname -0.0158 17 C14 -3.9627 0.9983 0.9452 C.2 1 noname -0.0609 18 C15 -4.0672 -0.1705 0.1332 C.2 1 noname -0.0484 19 C16 0.8631 2.9507 3.3754 C.2 1 noname -0.0591 20 C17 2.1946 1.1095 2.5795 C.2 1 noname -0.0591 21 C18 0.9014 6.2532 -3.7125 C.3 1 noname -0.0524 22 C19 -2.6344 3.9952 -4.2665 C.3 1 noname -0.0524 23 C20 1.8915 2.0361 3.5703 C.2 1 noname -0.0613 24 H1 -0.7987 4.1136 -0.3027 H 1 noname 0.0297 25 H2 0.8198 3.6458 -0.8769 H 1 noname 0.0297 26 H3 -1.8223 2.9437 -2.2346 H 1 noname 0.0431 27 H4 -0.2037 2.4759 -2.8089 H 1 noname 0.0431 28 H5 -2.7388 2.6795 1.4416 H 1 noname 0.0626 29 H6 -1.0637 5.3602 -4.8236 H 1 noname 0.0427 30 H7 -0.5919 3.6442 -4.8545 H 1 noname 0.0427 31 H8 1.1519 4.9952 -1.9818 H 1 noname 0.0427 32 H9 1.3343 4.1501 -3.5378 H 1 noname 0.0427 33 H10 -0.6168 3.6100 2.0467 H 1 noname 0.0625 34 H11 1.6917 0.4177 0.6667 H 1 noname 0.0625 35 H12 -3.1184 -1.3405 -1.3878 H 1 noname 0.0650 36 H13 -4.7271 1.2457 1.5736 H 1 noname 0.0622 37 H14 -4.8983 -0.7576 0.2028 H 1 noname 0.0623 38 H15 0.6407 3.6306 4.1025 H 1 noname 0.0622 39 H16 2.9492 0.4383 2.7225 H 1 noname 0.0622 40 H17 1.9517 6.5426 -3.7465 H 1 noname 0.0243 41 H18 0.3332 7.0104 -3.1723 H 1 noname 0.0243 42 H19 -3.0201 3.9073 -5.2821 H 1 noname 0.0243 43 H20 -3.2026 4.7524 -3.7262 H 1 noname 0.0243 44 H21 -2.7308 3.0363 -3.7570 H 1 noname 0.0243 45 H22 0.5156 6.1654 -4.7282 H 1 noname 0.0243 46 H23 2.4237 2.0448 4.4404 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 10 1 3 2 9 2 4 3 7 1 5 3 12 1 6 3 13 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 11 2 16 7 26 1 17 7 27 1 18 8 14 2 19 8 15 1 20 10 16 2 21 11 17 1 22 11 28 1 23 12 22 1 24 12 29 1 25 12 30 1 26 13 21 1 27 13 31 1 28 13 32 1 29 14 19 1 30 14 33 1 31 15 20 2 32 15 34 1 33 16 18 1 34 16 35 1 35 17 18 2 36 17 36 1 37 18 37 1 38 19 23 2 39 19 38 1 40 20 23 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 45 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1