@MOLECULE DB03921 33 36 1 SMALL USER_CHARGES @ATOM 1 N1 1.2646 -0.2013 0.0724 N.2 1 noname -0.2415 2 C1 -0.1017 -0.1831 0.0586 C.2 1 noname 0.0333 3 C2 2.0723 0.8858 0.2356 C.2 1 noname -0.0023 4 C3 -0.7825 1.1029 0.1773 C.2 1 noname 0.0173 5 C4 -0.8107 -1.4262 -0.0242 C.2 1 noname -0.0147 6 C5 1.4642 2.1383 0.3872 C.2 1 noname -0.0126 7 C6 0.0507 2.2863 0.3299 C.2 1 noname -0.0114 8 C7 -2.2190 1.1063 0.1718 C.2 1 noname -0.0348 9 C8 -2.2297 -1.3783 0.0200 C.2 1 noname -0.0504 10 C9 -0.4007 3.6480 0.5269 C.2 1 noname 0.0303 11 C10 -2.9188 -0.1367 0.1185 C.2 1 noname -0.0577 12 C11 0.0671 4.9068 0.0645 C.2 1 noname 0.0552 13 C12 -1.4263 3.9787 1.4123 C.2 1 noname -0.0678 14 N2 -0.7042 5.8471 0.6497 N.2 1 noname -0.2871 15 C13 1.1308 5.2952 -0.8155 C.2 1 noname 0.0278 16 N3 -1.5703 5.3036 1.4306 N.3 1 noname -0.0314 17 N4 1.6141 6.5928 -0.6812 N.2 1 noname -0.2301 18 C14 1.7211 4.4254 -1.7913 C.2 1 noname -0.0018 19 C15 2.6746 7.1089 -1.3991 C.2 1 noname 0.0038 20 C16 2.8153 4.9237 -2.5493 C.2 1 noname -0.0342 21 C17 3.2988 6.2476 -2.3526 C.2 1 noname -0.0208 22 H1 3.1549 0.7592 0.2445 H 1 noname 0.0839 23 H2 -0.2873 -2.3778 -0.1179 H 1 noname 0.0645 24 H3 2.0989 3.0089 0.5519 H 1 noname 0.0645 25 H4 -2.7733 2.0442 0.2078 H 1 noname 0.0629 26 H5 -2.7979 -2.3075 -0.0221 H 1 noname 0.0623 27 H6 -4.0082 -0.1378 0.1539 H 1 noname 0.0622 28 H7 -2.0319 3.2958 2.0080 H 1 noname 0.0813 29 H8 -2.2476 5.8275 1.9662 H 1 noname 0.1747 30 H9 1.3486 3.4137 -1.9522 H 1 noname 0.0646 31 H10 2.9995 8.1344 -1.2236 H 1 noname 0.0839 32 H11 3.2901 4.2818 -3.2915 H 1 noname 0.0623 33 H12 4.1496 6.6030 -2.9339 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 7 2 10 7 10 1 11 8 11 1 12 9 11 2 13 10 12 1 14 10 13 2 15 12 14 2 16 12 15 1 17 13 16 1 18 14 16 1 19 15 17 2 20 15 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 20 21 1 25 3 22 1 26 5 23 1 27 6 24 1 28 8 25 1 29 9 26 1 30 11 27 1 31 13 28 1 32 16 29 1 33 18 30 1 34 19 31 1 35 20 32 1 36 21 33 1 @SUBSTRUCTURE 1 noname 1