@MOLECULE DB07391 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4106 -1.3736 -0.4077 O.2 1 noname -0.2636 2 C1 -0.2675 -0.9352 -0.1555 C.2 1 noname 0.1944 3 C2 -0.0911 0.4084 0.1540 C.2 1 noname 0.1626 4 C3 0.8824 -1.8343 -0.1862 C.3 1 noname 0.0694 5 O2 1.0795 1.0155 0.4458 O.3 1 noname -0.2747 6 N1 -1.0548 1.3447 0.2185 N.2 1 noname -0.0945 7 N2 0.6908 -2.9040 0.7917 N.3 1 noname -0.3213 8 C4 1.0190 -2.4400 -1.5845 C.3 1 noname -0.0423 9 C5 0.8130 2.3186 0.6851 C.2 1 noname 0.1562 10 N3 -0.5132 2.4747 0.5336 N.2 1 noname -0.1222 11 C6 1.7781 3.3552 1.0394 C.3 1 noname 0.1091 12 C7 2.8162 3.4885 -0.0766 C.3 1 noname -0.0525 13 C8 2.4790 2.9747 2.3451 C.3 1 noname -0.0525 14 C9 1.0505 4.6889 1.2210 C.3 1 noname -0.0525 15 H1 1.7666 -1.2646 0.0998 H 1 noname 0.0547 16 H2 -0.2364 -3.1193 1.1295 H 1 noname 0.1191 17 H3 1.4856 -3.4278 1.1295 H 1 noname 0.1191 18 H4 1.0119 -3.5276 -1.5116 H 1 noname 0.0251 19 H5 0.1855 -2.1121 -2.2056 H 1 noname 0.0251 20 H6 1.9570 -2.1121 -2.0325 H 1 noname 0.0251 21 H7 3.1236 2.4964 -0.4072 H 1 noname 0.0240 22 H8 2.3805 4.0320 -0.9150 H 1 noname 0.0240 23 H9 3.6839 4.0320 0.2972 H 1 noname 0.0240 24 H10 2.5246 1.8890 2.4300 H 1 noname 0.0240 25 H11 3.4900 3.3820 2.3468 H 1 noname 0.0240 26 H12 1.9218 3.3820 3.1887 H 1 noname 0.0240 27 H13 0.9362 4.8985 2.2846 H 1 noname 0.0240 28 H14 1.6298 5.4853 0.7540 H 1 noname 0.0240 29 H15 0.0672 4.6329 0.7540 H 1 noname 0.0240 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 9 11 1 11 9 10 2 12 11 12 1 13 11 13 1 14 11 14 1 15 4 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @SUBSTRUCTURE 1 noname 1