@MOLECULE DB02745 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0366 0.8849 0.0496 O.2 1 noname -0.2797 2 C1 -1.6097 0.4034 1.1212 C.2 1 noname 0.0299 3 N1 -0.6228 -0.5693 1.1227 N.3 1 noname 0.0360 4 N2 -2.1039 0.8220 2.3288 N.3 1 noname 0.0788 5 C2 -0.1780 -1.1227 2.3134 C.2 1 noname -0.0415 6 C3 -0.0312 -1.0971 -0.0808 C.3 1 noname 0.1509 7 C4 -1.6672 0.2883 3.5223 C.2 1 noname 0.0604 8 C5 -0.6789 -0.7241 3.5789 C.2 1 noname 0.0383 9 O2 -0.8025 -2.2036 -0.5553 O.3 1 noname -0.3509 10 C6 0.1779 -0.1818 -1.3076 C.3 1 noname 0.1230 11 O3 -2.1600 0.7122 4.5900 O.2 1 noname -0.2902 12 C7 -0.1568 -2.4738 -1.7994 C.3 1 noname 0.1114 13 O4 1.4454 0.4516 -1.2149 O.3 1 noname -0.3860 14 C8 0.1773 -1.1464 -2.4866 C.3 1 noname 0.1123 15 C9 -1.0930 -3.2893 -2.6934 C.3 1 noname 0.0722 16 O5 1.4825 -1.2161 -3.0417 O.3 1 noname -0.3873 17 O6 -1.4132 -4.5143 -2.0506 O.3 1 noname -0.3934 18 H1 -2.8098 1.5442 2.3395 H 1 noname 0.1417 19 H2 0.5890 -1.8948 2.2528 H 1 noname 0.0759 20 H3 0.9355 -1.3790 0.3364 H 1 noname 0.0816 21 H4 -0.3333 -1.1594 4.5166 H 1 noname 0.0685 22 H5 -0.5248 0.6461 -1.4009 H 1 noname 0.0671 23 H6 0.7436 -3.0380 -1.5563 H 1 noname 0.0656 24 H7 1.6782 0.5680 -0.2909 H 1 noname 0.2107 25 H8 -0.4500 -0.8670 -3.3330 H 1 noname 0.0657 26 H9 -2.0361 -2.7492 -2.7764 H 1 noname 0.0591 27 H10 -0.5435 -3.5678 -3.5927 H 1 noname 0.0591 28 H11 2.1299 -1.2507 -2.3338 H 1 noname 0.2106 29 H12 -1.3818 -4.3940 -1.0987 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 8 1 12 9 12 1 13 10 13 1 14 10 14 1 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1