@MOLECULE DB07078 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.2140 0.9851 -2.0921 O.2 1 noname -0.2754 2 C1 1.3863 0.9127 -1.1583 C.2 1 noname 0.1007 3 N1 1.1958 -0.1735 -0.3058 N.3 1 noname -0.1336 4 C2 0.4494 1.9402 -0.7626 C.2 1 noname 0.0485 5 C3 0.1873 0.1655 0.4615 C.2 1 noname 0.0046 6 C4 -0.3097 1.4646 0.2370 C.2 1 noname -0.0120 7 C5 0.3850 3.1828 -1.2873 C.2 1 noname -0.0019 8 C6 -0.4318 -0.6829 1.3819 C.2 1 noname -0.0171 9 C7 -1.3827 2.0638 0.9366 C.2 1 noname -0.0267 10 C8 1.3178 3.8174 -2.0987 C.2 1 noname -0.0997 11 C9 -1.5706 -0.1848 2.0982 C.2 1 noname -0.0243 12 C10 -1.9882 1.1803 1.8632 C.2 1 noname -0.0427 13 N2 1.1665 5.0238 -2.6588 N.3 1 noname -0.0724 14 C11 2.6498 3.4287 -2.2479 C.2 1 noname -0.0391 15 C12 -2.2901 -1.0508 3.0308 C.2 1 noname -0.0441 16 C13 2.3829 5.4350 -3.0658 C.2 1 noname -0.1142 17 C14 3.3529 4.4662 -2.8123 C.2 1 noname -0.0503 18 C15 -3.4483 -0.5756 3.7560 C.2 1 noname -0.0083 19 C16 -1.8827 -2.4205 3.2695 C.2 1 noname -0.0492 20 C17 -4.1691 -1.3932 4.6732 C.2 1 noname 0.0276 21 C18 -2.5677 -3.2781 4.1744 C.2 1 noname -0.0197 22 O2 -5.2463 -0.9294 5.3418 O.3 1 noname -0.2671 23 C19 -3.6952 -2.7260 4.8493 C.2 1 noname 0.0257 24 C20 -6.4193 -1.1809 4.5820 C.3 1 noname 0.0424 25 O3 -4.3602 -3.5201 5.7151 O.3 1 noname -0.2759 26 H1 1.6978 -1.0483 -0.2535 H 1 noname 0.1374 27 H2 -0.5189 3.7339 -1.0276 H 1 noname 0.0650 28 H3 -0.0433 -1.6898 1.5346 H 1 noname 0.0646 29 H4 -1.7070 3.0925 0.7791 H 1 noname 0.0629 30 H5 -2.8296 1.5764 2.4319 H 1 noname 0.0629 31 H6 0.2973 5.5290 -2.7560 H 1 noname 0.1521 32 H7 3.0748 2.4649 -1.9675 H 1 noname 0.0642 33 H8 2.5563 6.4057 -3.5304 H 1 noname 0.0789 34 H9 4.4237 4.5102 -3.0112 H 1 noname 0.0636 35 H10 -3.7942 0.4469 3.6043 H 1 noname 0.0657 36 H11 -1.0188 -2.8255 2.7426 H 1 noname 0.0630 37 H12 -2.2451 -4.3057 4.3421 H 1 noname 0.0651 38 H13 -7.2570 -1.3605 5.2558 H 1 noname 0.0535 39 H14 -6.6372 -0.3174 3.9535 H 1 noname 0.0535 40 H15 -6.2640 -2.0578 3.9535 H 1 noname 0.0535 41 H16 -4.1452 -3.2633 6.6148 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 10 13 1 14 10 14 2 15 11 15 1 16 11 12 1 17 13 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 17 2 22 18 20 1 23 19 21 2 24 20 22 1 25 20 23 2 26 21 23 1 27 22 24 1 28 23 25 1 29 3 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 21 37 1 41 24 38 1 42 24 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1