@MOLECULE DB04010 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3664 -3.2936 0.1096 O.2 1 noname -0.2949 2 C1 -0.5077 -2.3876 0.0448 C.2 1 noname 0.0214 3 N1 0.7911 -2.7014 -0.0567 N.3 1 noname -0.0860 4 C2 -0.9000 -1.0545 0.0779 C.2 1 noname 0.0332 5 C3 0.0463 0.0122 0.0066 C.2 1 noname 0.0334 6 C4 -2.2700 -0.6752 0.1851 C.2 1 noname -0.0101 7 N2 1.3926 -0.0234 -0.0375 N.2 1 noname -0.2168 8 C5 -0.3430 1.3667 0.0210 C.2 1 noname -0.0499 9 C6 -2.6652 0.7065 0.2492 C.2 1 noname -0.0365 10 C7 1.8167 1.2573 -0.0963 C.2 1 noname -0.0174 11 N3 0.7710 2.1135 -0.0865 N.3 1 noname -0.0176 12 C8 -1.7102 1.7620 0.1679 C.2 1 noname -0.0288 13 C9 3.1505 1.6434 -0.1587 C.2 1 noname -0.0133 14 C10 3.4816 2.9921 -0.2164 C.2 1 noname -0.0013 15 C11 4.1532 0.6808 -0.1633 C.2 1 noname -0.0423 16 C12 4.8155 3.3783 -0.2788 C.2 1 noname 0.0098 17 C13 5.4870 1.0669 -0.2257 C.2 1 noname -0.0417 18 O2 5.1370 4.6882 -0.3349 O.3 1 noname -0.2765 19 C14 5.8182 2.4157 -0.2834 C.2 1 noname -0.0224 20 C15 5.2993 5.1926 0.9826 C.3 1 noname 0.0423 21 H1 1.0751 -3.6699 -0.0950 H 1 noname 0.1274 22 H2 1.4860 -1.9694 -0.0950 H 1 noname 0.1274 23 H3 -3.0295 -1.4562 0.2186 H 1 noname 0.0631 24 H4 -3.7189 0.9611 0.3628 H 1 noname 0.0623 25 H5 0.8139 3.1207 -0.1479 H 1 noname 0.1543 26 H6 -2.0079 2.8094 0.2154 H 1 noname 0.0643 27 H7 2.6953 3.7470 -0.2128 H 1 noname 0.0657 28 H8 3.8936 -0.3769 -0.1181 H 1 noname 0.0630 29 H9 6.2733 0.3120 -0.2293 H 1 noname 0.0623 30 H10 6.8641 2.7184 -0.3323 H 1 noname 0.0650 31 H11 5.3854 4.3610 1.6820 H 1 noname 0.0535 32 H12 6.2018 5.8020 1.0298 H 1 noname 0.0535 33 H13 4.4352 5.8020 1.2473 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 2 10 8 11 1 11 8 12 2 12 9 12 1 13 10 13 1 14 10 11 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 3 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 11 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 19 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @SUBSTRUCTURE 1 noname 1