@MOLECULE DB02884 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8556 -2.2213 2.8756 O.2 1 noname -0.2496 2 C1 -2.5424 -1.6710 1.7979 C.2 1 noname 0.1437 3 O2 -3.4778 -1.0167 1.0772 O.3 1 noname -0.2140 4 C2 -1.1648 -1.7358 1.3185 C.3 1 noname 0.0915 5 N1 -1.1330 -2.3973 0.0151 N.3 1 noname -0.3194 6 C3 -0.6041 -0.3185 1.1850 C.3 1 noname -0.0255 7 C4 0.8395 -0.3865 0.6826 C.3 1 noname -0.0394 8 C5 1.7101 -1.1991 1.7026 C.3 1 noname -0.0503 9 C6 1.3274 1.0543 0.2965 C.3 1 noname -0.0503 10 C7 3.1977 -0.7460 1.8001 C.3 1 noname -0.0530 11 C8 2.2866 1.7182 1.3325 C.3 1 noname -0.0530 12 C9 3.4290 0.8002 1.8782 C.3 1 noname -0.0533 13 H1 -4.0954 -0.5846 1.6717 H 1 noname 0.2213 14 H2 -0.5888 -2.3380 2.0212 H 1 noname 0.0571 15 H3 -1.9965 -2.6257 -0.4565 H 1 noname 0.1191 16 H4 -0.2476 -2.6257 -0.4138 H 1 noname 0.1191 17 H5 -1.1848 0.1777 0.4074 H 1 noname 0.0291 18 H6 -0.5680 0.1016 2.1901 H 1 noname 0.0291 19 H7 0.9089 -0.9547 -0.2449 H 1 noname 0.0303 20 H8 1.2799 -0.9992 2.6839 H 1 noname 0.0269 21 H9 1.7410 -2.2188 1.3185 H 1 noname 0.0269 22 H10 1.9176 0.9335 -0.6119 H 1 noname 0.0269 23 H11 0.4328 1.6770 0.2864 H 1 noname 0.0269 24 H12 3.5593 -1.1438 2.7483 H 1 noname 0.0266 25 H13 3.6584 -1.0635 0.8647 H 1 noname 0.0266 26 H14 2.7898 2.5187 0.7900 H 1 noname 0.0266 27 H15 1.6635 1.9527 2.1956 H 1 noname 0.0266 28 H16 3.4908 1.0257 2.9428 H 1 noname 0.0266 29 H17 4.2834 0.9936 1.2296 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 @SUBSTRUCTURE 1 noname 1