@MOLECULE DB00919 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6839 1.9596 0.8728 O.2 1 noname -0.2747 2 C1 -1.8201 1.4858 0.1034 C.2 1 noname 0.1810 3 C2 -1.6562 -0.0335 -0.1051 C.3 1 noname 0.2797 4 C3 -0.8510 2.3883 -0.6971 C.3 1 noname 0.0382 5 O2 -0.5935 -0.5981 0.7175 O.3 1 noname -0.3318 6 O3 -2.9305 -0.5594 0.2397 O.3 1 noname -0.3556 7 C4 -1.4064 -0.3914 -1.6020 C.3 1 noname 0.2208 8 C5 -0.7219 1.8407 -2.1423 C.3 1 noname 0.0653 9 C6 -0.6356 -2.0332 0.6896 C.3 1 noname 0.1084 10 O4 -1.2470 -1.8304 -1.7426 O.3 1 noname -0.3383 11 O5 -0.3444 0.4319 -2.1740 O.3 1 noname -0.3437 12 C7 0.2904 2.7302 -2.8727 C.3 1 noname -0.0381 13 C8 -0.5223 -2.6178 -0.7623 C.3 1 noname 0.1163 14 C9 0.2748 -2.8164 1.6828 C.3 1 noname 0.0637 15 C10 -1.0184 -4.1063 -0.7550 C.3 1 noname 0.1008 16 N1 0.1831 -2.2097 3.0098 N.3 1 noname -0.3122 17 C11 -0.2268 -4.2876 1.7493 C.3 1 noname 0.0899 18 O6 -0.7947 -4.6861 -2.0317 O.3 1 noname -0.3885 19 C12 -0.2951 -4.9672 0.3462 C.3 1 noname 0.0633 20 C13 1.0371 -2.9444 3.9416 C.3 1 noname -0.0159 21 O7 -1.5104 -4.3231 2.3554 O.3 1 noname -0.3895 22 N2 -0.9592 -6.2643 0.4648 N.3 1 noname -0.3122 23 C14 -0.2873 -7.0641 1.4877 C.3 1 noname -0.0159 24 H1 -1.3217 3.3686 -0.7710 H 1 noname 0.0375 25 H2 0.1297 2.2882 -0.2319 H 1 noname 0.0375 26 H3 -3.0145 -0.5940 1.1954 H 1 noname 0.2142 27 H4 -2.2370 -0.1711 -2.2725 H 1 noname 0.0987 28 H5 -1.6800 1.8193 -2.6615 H 1 noname 0.0605 29 H6 -1.6444 -2.0971 1.0973 H 1 noname 0.0650 30 H7 0.8982 3.2643 -2.1423 H 1 noname 0.0257 31 H8 0.9339 2.1109 -3.4976 H 1 noname 0.0257 32 H9 -0.2410 3.4480 -3.4976 H 1 noname 0.0257 33 H10 0.5002 -2.5284 -1.1293 H 1 noname 0.0660 34 H11 1.3267 -2.7594 1.4027 H 1 noname 0.0520 35 H12 -2.0992 -4.1421 -0.6179 H 1 noname 0.0646 36 H13 -0.3828 -1.4073 3.2463 H 1 noname 0.1223 37 H14 0.4221 -4.8645 2.4082 H 1 noname 0.0635 38 H15 -0.8081 -5.6430 -1.9555 H 1 noname 0.2106 39 H16 0.7277 -5.1561 0.0201 H 1 noname 0.0520 40 H17 0.7529 -2.6999 4.9651 H 1 noname 0.0391 41 H18 0.9173 -4.0153 3.7772 H 1 noname 0.0391 42 H19 2.0781 -2.6659 3.7772 H 1 noname 0.0391 43 H20 -1.4135 -4.3204 3.3105 H 1 noname 0.2105 44 H21 -1.7585 -6.5618 -0.0762 H 1 noname 0.1223 45 H22 -0.5828 -6.7123 2.4762 H 1 noname 0.0391 46 H23 -0.5704 -8.1106 1.3748 H 1 noname 0.0391 47 H24 0.7924 -6.9656 1.3748 H 1 noname 0.0391 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 9 5 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 11 1 13 9 13 1 14 9 14 1 15 13 10 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 17 21 1 23 17 19 1 24 19 22 1 25 22 23 1 26 4 24 1 27 4 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @SUBSTRUCTURE 1 noname 1