@MOLECULE DB00900 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3140 1.1082 -2.8298 O.2 1 noname -0.2483 2 C1 -2.3968 1.9180 -2.5742 C.2 1 noname 0.1389 3 N1 -1.9373 2.8034 -3.5162 N.2 1 noname -0.1643 4 C2 -1.7866 1.9643 -1.3057 C.2 1 noname 0.0585 5 C3 -0.9309 3.7107 -3.2983 C.2 1 noname 0.0169 6 N2 -2.0324 1.2611 -0.1990 N.2 1 noname -0.2104 7 C4 -0.7486 2.8752 -1.0915 C.2 1 noname 0.0075 8 N3 -0.3238 3.7430 -2.0726 N.3 1 noname 0.0708 9 C5 -1.1422 1.7089 0.7002 C.2 1 noname -0.0362 10 N4 -0.3387 2.6660 0.1712 N.3 1 noname 0.0132 11 C6 0.7767 3.3473 0.7761 C.3 1 noname 0.1291 12 O2 1.9613 3.0981 0.0339 O.3 1 noname -0.3541 13 C7 1.1616 2.9987 2.2281 C.3 1 noname -0.0068 14 C8 2.9504 3.7280 0.8417 C.3 1 noname 0.0832 15 C9 2.6088 3.4485 2.3082 C.3 1 noname -0.0203 16 C10 4.3247 3.1391 0.5171 C.3 1 noname 0.0695 17 O3 4.6224 3.3598 -0.8537 O.3 1 noname -0.3935 18 H1 -0.6184 4.3953 -4.0868 H 1 noname 0.0841 19 H2 0.4254 4.3966 -1.8949 H 1 noname 0.0659 20 H3 -1.0799 1.3434 1.7252 H 1 noname 0.1016 21 H4 0.4132 4.3715 0.6920 H 1 noname 0.0823 22 H5 0.5769 3.6272 2.8999 H 1 noname 0.0311 23 H6 1.1402 1.9146 2.3394 H 1 noname 0.0311 24 H7 2.9194 4.7914 0.6047 H 1 noname 0.0628 25 H8 2.6407 4.3914 2.8541 H 1 noname 0.0295 26 H9 3.2081 2.6029 2.6455 H 1 noname 0.0295 27 H10 5.0738 3.7042 1.0719 H 1 noname 0.0590 28 H11 4.2638 2.0568 0.6309 H 1 noname 0.0590 29 H12 4.7193 2.5154 -1.3000 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 8 1 11 9 10 1 12 11 10 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 15 1 19 16 17 1 20 5 18 1 21 8 19 1 22 9 20 1 23 11 21 1 24 13 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 16 27 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1