@MOLECULE DB04668 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1062 -0.3655 0.4551 O.2 1 noname -0.2772 2 C1 -0.1814 0.2078 -0.1711 C.2 1 noname 0.0823 3 N1 1.1078 -0.2107 -0.2357 N.3 1 noname 0.0661 4 C2 -0.2919 1.3674 -0.8770 C.2 1 noname 0.0750 5 C3 1.7432 0.5947 -1.1106 C.2 1 noname 0.0177 6 C4 1.6315 -1.2982 0.5639 C.3 1 noname 0.0988 7 N2 0.8855 1.5065 -1.4219 N.2 1 noname -0.1926 8 C5 -1.3321 2.2425 -1.0214 C.2 1 noname 0.0175 9 C6 3.0350 0.5220 -1.6047 C.2 1 noname 0.0378 10 C7 1.6714 -0.9101 1.9872 C.2 1 noname 0.1427 11 C8 -2.6789 2.3633 -0.5521 C.2 1 noname -0.0545 12 N3 3.5514 1.5375 -2.1879 N.2 1 noname -0.2633 13 C9 3.8944 -0.6328 -1.6035 C.3 1 noname 0.0014 14 O2 1.0745 -1.5911 2.8584 O.2 1 noname -0.2504 15 O3 2.3250 0.2257 2.3541 O.3 1 noname -0.2146 16 C10 -3.4409 3.4986 -1.0095 C.2 1 noname -0.0349 17 C11 -3.2744 1.4057 0.3408 C.2 1 noname -0.0349 18 C12 4.9208 -0.6868 -0.4565 C.3 1 noname 0.0391 19 C13 -4.7999 3.6756 -0.5989 C.2 1 noname -0.0280 20 C14 -4.6290 1.5611 0.7616 C.2 1 noname -0.0280 21 C15 5.7211 -1.9020 -0.5763 C.2 1 noname 0.1350 22 C16 -5.3699 2.6904 0.2794 C.2 1 noname 0.0038 23 O4 5.7220 -2.7434 0.3482 O.2 1 noname -0.2558 24 O5 6.4600 -2.1170 -1.6854 O.3 1 noname -0.2188 25 O6 -6.6796 2.8432 0.6775 O.3 1 noname -0.2858 26 H1 0.9145 -2.1145 0.4769 H 1 noname 0.0548 27 H2 2.6636 -1.4429 0.2447 H 1 noname 0.0548 28 H3 -1.0043 3.0489 -1.6774 H 1 noname 0.0653 29 H4 3.8840 2.1914 -1.4937 H 1 noname 0.1873 30 H5 3.2139 -1.4718 -1.4582 H 1 noname 0.0338 31 H6 4.4611 -0.5448 -2.5305 H 1 noname 0.0338 32 H7 2.3570 0.2813 3.3120 H 1 noname 0.2213 33 H8 -2.9839 4.2321 -1.6738 H 1 noname 0.0629 34 H9 -2.6947 0.5559 0.7012 H 1 noname 0.0629 35 H10 5.6154 0.1418 -0.5943 H 1 noname 0.0376 36 H11 4.3683 -0.7851 0.4780 H 1 noname 0.0376 37 H12 -5.3807 4.5313 -0.9432 H 1 noname 0.0650 38 H13 -5.0863 0.8355 1.4344 H 1 noname 0.0650 39 H14 6.5552 -3.0615 -1.8284 H 1 noname 0.2213 40 H15 -6.7240 2.8484 1.6365 H 1 noname 0.2181 @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 4 8 2 8 5 9 1 9 5 7 2 10 6 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 17 1 18 13 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 19 22 2 23 20 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 6 26 1 28 6 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 24 39 1 41 25 40 1 @SUBSTRUCTURE 1 noname 1