@MOLECULE DB04270 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 7.8079 -2.7219 -8.3187 O.2 1 noname -0.2450 2 C1 8.1974 -3.0673 -7.1822 C.2 1 noname 0.1502 3 O2 9.4748 -3.4632 -6.9979 O.3 1 noname -0.2104 4 C2 7.2708 -3.0426 -6.0542 C.3 1 noname 0.1468 5 O3 7.1501 -4.3495 -5.5121 O.3 1 noname -0.3676 6 C3 7.8011 -2.0916 -4.9794 C.3 1 noname 0.0083 7 C4 6.6580 -5.2322 -6.5097 C.3 1 noname 0.0450 8 C5 6.8745 -2.0669 -3.8514 C.2 1 noname -0.0644 9 C6 6.5280 -6.6403 -5.9255 C.3 1 noname -0.0415 10 C7 7.0314 -2.9662 -2.8032 C.2 1 noname -0.0466 11 C8 5.8354 -1.1440 -3.8256 C.2 1 noname -0.0466 12 C9 6.1492 -2.9427 -1.7293 C.2 1 noname -0.0290 13 C10 4.9532 -1.1205 -2.7517 C.2 1 noname -0.0290 14 C11 5.1101 -2.0198 -1.7035 C.2 1 noname 0.0000 15 O4 4.2533 -1.9970 -0.6605 O.3 1 noname -0.2740 16 C12 3.2879 -0.9757 -0.8633 C.3 1 noname 0.0695 17 C13 2.3168 -0.9498 0.3188 C.3 1 noname -0.0437 18 N1 1.3581 0.0644 0.1174 N.3 1 noname -0.0563 19 C14 0.1690 -0.0705 -0.5108 C.2 1 noname -0.0799 20 C15 1.4578 1.3531 0.5171 C.2 1 noname -0.0799 21 C16 -0.5122 1.1786 -0.5409 C.2 1 noname -0.0249 22 C17 -0.4010 -1.2346 -1.1035 C.2 1 noname -0.0420 23 C18 0.3339 2.0984 0.0719 C.2 1 noname -0.0249 24 C19 2.4978 1.9757 1.2730 C.2 1 noname -0.0420 25 C20 -1.7933 1.3443 -1.1495 C.2 1 noname -0.0373 26 C21 -1.6807 -1.0823 -1.7177 C.2 1 noname -0.0508 27 C22 0.2074 3.5035 0.2723 C.2 1 noname -0.0373 28 C23 2.3723 3.3776 1.4934 C.2 1 noname -0.0508 29 C24 -2.3582 0.1779 -1.7446 C.2 1 noname -0.0535 30 C25 1.2643 4.1224 0.9989 C.2 1 noname -0.0535 31 H1 9.6596 -3.5204 -6.0576 H 1 noname 0.2214 32 H2 6.2820 -2.7610 -6.4161 H 1 noname 0.0716 33 H3 8.7297 -2.5137 -4.5953 H 1 noname 0.0348 34 H4 7.7918 -1.0848 -5.3970 H 1 noname 0.0348 35 H5 5.6574 -4.8720 -6.7486 H 1 noname 0.0563 36 H6 7.4273 -5.2565 -7.2815 H 1 noname 0.0563 37 H7 6.5332 -6.5840 -4.8370 H 1 noname 0.0254 38 H8 5.5929 -7.0882 -6.2617 H 1 noname 0.0254 39 H9 7.3653 -7.2518 -6.2617 H 1 noname 0.0254 40 H10 7.8462 -3.6899 -2.8234 H 1 noname 0.0626 41 H11 5.7123 -0.4387 -4.6475 H 1 noname 0.0626 42 H12 6.2723 -3.6480 -0.9074 H 1 noname 0.0650 43 H13 4.1384 -0.3968 -2.7315 H 1 noname 0.0650 44 H14 3.8484 -0.0409 -0.8603 H 1 noname 0.0588 45 H15 2.7308 -1.2743 -1.7514 H 1 noname 0.0588 46 H16 1.7541 -1.8833 0.3167 H 1 noname 0.0497 47 H17 2.8717 -0.6498 1.2078 H 1 noname 0.0497 48 H18 0.1163 -2.1939 -1.0879 H 1 noname 0.0642 49 H19 3.3442 1.4096 1.6620 H 1 noname 0.0642 50 H20 -2.3095 2.3042 -1.1593 H 1 noname 0.0629 51 H21 -2.1526 -1.9505 -2.1777 H 1 noname 0.0623 52 H22 -0.6439 4.0692 -0.1062 H 1 noname 0.0629 53 H23 3.1477 3.8962 2.0574 H 1 noname 0.0623 54 H24 -3.3306 0.2515 -2.2315 H 1 noname 0.0622 55 H25 1.2239 5.1962 1.1816 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 1 26 21 23 1 27 22 26 2 28 23 27 1 29 24 28 2 30 25 29 2 31 26 29 1 32 27 30 2 33 28 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 22 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1