@MOLECULE DB04345 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 3.2811 1.1986 -0.5557 O.2 1 noname -0.2656 2 C1 2.0435 1.1927 -0.3806 C.2 1 noname 0.0875 3 N1 1.3568 2.3627 -0.2220 N.3 1 noname 0.0992 4 N2 1.3489 0.0132 -0.3439 N.3 1 noname -0.0942 5 C2 0.0118 2.4305 0.0337 C.2 1 noname 0.0940 6 C3 0.0036 0.0125 -0.1292 C.2 1 noname 0.0876 7 O2 -0.5563 3.5346 0.1771 O.2 1 noname -0.2741 8 C4 -0.7173 1.2265 0.1313 C.2 1 noname 0.0784 9 N3 -0.7323 -1.1444 -0.1313 N.2 1 noname -0.2069 10 N4 -2.0360 1.1391 0.4691 N.2 1 noname -0.1969 11 C5 -2.0590 -1.2308 0.1876 C.2 1 noname 0.0657 12 C6 -2.7373 -0.0348 0.5328 C.2 1 noname 0.0480 13 C7 -2.6192 -2.4633 0.5028 C.2 1 noname -0.0049 14 C8 -4.1263 -0.0128 0.5817 C.2 1 noname -0.0075 15 C9 -3.8444 -2.5230 1.1566 C.2 1 noname -0.0435 16 C10 -4.7165 -1.3089 0.9912 C.2 1 noname -0.0457 17 C11 -4.2550 -3.6803 1.9464 C.3 1 noname -0.0001 18 C12 -6.1525 -1.4079 1.2355 C.3 1 noname -0.0002 19 H1 1.8732 3.2274 -0.2981 H 1 noname 0.1418 20 H2 1.8328 -0.8634 -0.4764 H 1 noname 0.1401 21 H3 -2.0977 -3.3829 0.2374 H 1 noname 0.0648 22 H4 -4.6763 0.8949 0.3334 H 1 noname 0.0648 23 H5 -4.1713 -3.4443 3.0073 H 1 noname 0.0280 24 H6 -5.2888 -3.9327 1.7108 H 1 noname 0.0280 25 H7 -3.6113 -4.5278 1.7108 H 1 noname 0.0280 26 H8 -6.3384 -1.4207 2.3094 H 1 noname 0.0280 27 H9 -6.6568 -0.5505 0.7896 H 1 noname 0.0280 28 H10 -6.5345 -2.3263 0.7896 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 8 1 10 8 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 11 12 1 15 12 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 16 2 20 16 18 1 21 3 19 1 22 4 20 1 23 13 21 1 24 14 22 1 25 17 23 1 26 17 24 1 27 17 25 1 28 18 26 1 29 18 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1