@MOLECULE DB06898 30 32 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6374 -7.2626 -0.0172 O.3 1 noname -0.2857 2 C1 -1.9918 -6.0773 0.0106 C.2 1 noname 0.0029 3 C2 -2.7164 -4.8911 0.0130 C.2 1 noname -0.0272 4 C3 -0.6025 -6.0431 0.0369 C.2 1 noname -0.0272 5 C4 -2.0517 -3.6707 0.0417 C.2 1 noname -0.0340 6 C5 0.0623 -4.8227 0.0655 C.2 1 noname -0.0340 7 C6 -0.6623 -3.6365 0.0680 C.2 1 noname -0.0515 8 C7 0.0024 -2.4160 0.0966 C.2 1 noname -0.0111 9 C8 1.4346 -2.3737 0.1238 C.2 1 noname -0.0089 10 C9 -0.7319 -1.2006 0.0993 C.2 1 noname -0.0239 11 N1 2.0913 -1.1621 0.1516 N.2 1 noname -0.2142 12 C10 -0.0101 0.0241 0.0938 C.2 1 noname 0.0094 13 C11 1.3917 0.0219 0.1182 C.2 1 noname 0.0572 14 N2 -0.4236 1.2987 -0.0165 N.3 1 noname -0.0298 15 N3 1.8114 1.2932 0.0234 N.2 1 noname -0.2205 16 C12 0.6964 2.0500 -0.0750 C.2 1 noname -0.0130 17 C13 -1.7562 1.7573 -0.0617 C.3 1 noname -0.0550 18 N4 0.7018 3.3828 -0.2137 N.3 1 noname -0.1051 19 H1 -2.7993 -7.5600 0.8811 H 1 noname 0.2181 20 H2 -3.8059 -4.9180 -0.0075 H 1 noname 0.0650 21 H3 -0.0342 -6.9732 0.0349 H 1 noname 0.0650 22 H4 -2.6199 -2.7405 0.0436 H 1 noname 0.0630 23 H5 1.1517 -4.7958 0.0861 H 1 noname 0.0630 24 H6 2.0370 -3.2821 0.1233 H 1 noname 0.0846 25 H7 -1.8219 -1.2075 0.1054 H 1 noname 0.0650 26 H8 -2.1307 1.8862 0.9538 H 1 noname 0.0437 27 H9 -1.7943 2.7117 -0.5869 H 1 noname 0.0437 28 H10 -2.3736 1.0286 -0.5869 H 1 noname 0.0437 29 H11 1.5785 3.8815 -0.2660 H 1 noname 0.1271 30 H12 -0.1709 3.8885 -0.2660 H 1 noname 0.1271 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 2 20 16 18 1 21 1 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 9 24 1 27 10 25 1 28 17 26 1 29 17 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @SUBSTRUCTURE 1 noname 1