@MOLECULE DB06706 29 28 1 SMALL USER_CHARGES @ATOM 1 N1 3.0975 -2.1566 0.1925 N.3 1 noname -0.3172 2 C1 1.9153 -1.4537 -0.3033 C.3 1 noname 0.0040 3 C2 4.2768 -1.7077 -0.5459 C.3 1 noname -0.0161 4 C3 2.0976 0.0526 -0.1062 C.3 1 noname -0.0345 5 C4 0.6812 -1.9235 0.4695 C.3 1 noname -0.0498 6 C5 0.8604 0.7882 -0.6251 C.3 1 noname -0.0333 7 C6 1.0308 2.1960 -0.4409 C.2 1 noname -0.0839 8 C7 0.0737 3.0372 -0.8220 C.2 1 noname -0.0822 9 C8 0.2440 4.4450 -0.6379 C.3 1 noname -0.0442 10 C9 -1.1258 2.5338 -1.4160 C.3 1 noname -0.0442 11 H1 3.0992 -2.8457 0.9309 H 1 noname 0.1221 12 H2 1.8212 -1.6947 -1.3621 H 1 noname 0.0461 13 H3 5.0549 -1.4115 0.1576 H 1 noname 0.0391 14 H4 4.6439 -2.5203 -1.1729 H 1 noname 0.0391 15 H5 4.0107 -0.8567 -1.1729 H 1 noname 0.0391 16 H6 2.1392 0.2265 0.9690 H 1 noname 0.0285 17 H7 2.9317 0.3541 -0.7398 H 1 noname 0.0285 18 H8 0.8732 -1.8504 1.5399 H 1 noname 0.0246 19 H9 -0.1710 -1.2956 0.2095 H 1 noname 0.0246 20 H10 0.4622 -2.9591 0.2095 H 1 noname 0.0246 21 H11 0.8084 0.6379 -1.7034 H 1 noname 0.0310 22 H12 0.0158 0.5103 0.0054 H 1 noname 0.0310 23 H13 1.9196 2.6427 0.0047 H 1 noname 0.0575 24 H14 0.2714 4.6713 0.4280 H 1 noname 0.0276 25 H15 1.1788 4.7615 -1.1007 H 1 noname 0.0276 26 H16 -0.5883 4.9753 -1.1007 H 1 noname 0.0276 27 H17 -1.8241 2.2407 -0.6320 H 1 noname 0.0276 28 H18 -1.5782 3.3091 -2.0343 H 1 noname 0.0276 29 H19 -0.8894 1.6678 -2.0343 H 1 noname 0.0276 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 1 11 1 11 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 10 29 1 @SUBSTRUCTURE 1 noname 1