@MOLECULE DB01065 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 5.2566 -4.0076 1.2822 O.2 1 noname -0.2980 2 C1 4.5193 -3.0184 1.4830 C.2 1 noname 0.0357 3 N1 3.7911 -2.5108 0.4791 N.3 1 noname -0.0813 4 C2 4.4516 -2.4160 2.8112 C.3 1 noname 0.0095 5 C3 2.9595 -1.3949 0.7056 C.3 1 noname 0.0068 6 C4 2.2447 -1.0194 -0.5940 C.3 1 noname -0.0129 7 C5 1.3836 0.1361 -0.3595 C.2 1 noname -0.0421 8 C6 0.0489 0.1265 0.0406 C.2 1 noname -0.0253 9 C7 1.7240 1.4864 -0.4891 C.2 1 noname -0.1083 10 C8 -0.3660 1.4622 0.1697 C.2 1 noname -0.0952 11 C9 -0.8562 -0.9705 0.1855 C.2 1 noname -0.0056 12 N2 0.6673 2.2603 -0.1543 N.3 1 noname -0.0775 13 C10 -1.7216 1.8092 0.4784 C.2 1 noname -0.0327 14 C11 -2.2203 -0.6369 0.4421 C.2 1 noname 0.0091 15 C12 -2.6426 0.7250 0.5918 C.2 1 noname -0.0159 16 O2 -3.1332 -1.6260 0.5463 O.3 1 noname -0.2765 17 C13 -3.6831 -1.8993 -0.7340 C.3 1 noname 0.0423 18 H1 3.8670 -2.9571 -0.4237 H 1 noname 0.1309 19 H2 4.4132 -3.2021 3.5652 H 1 noname 0.0324 20 H3 5.3344 -1.7980 2.9753 H 1 noname 0.0324 21 H4 3.5567 -1.7980 2.8847 H 1 noname 0.0324 22 H5 2.2095 -1.7343 1.4200 H 1 noname 0.0436 23 H6 3.6345 -0.5808 0.9695 H 1 noname 0.0436 24 H7 3.0034 -0.6888 -1.3034 H 1 noname 0.0330 25 H8 1.5783 -1.8423 -0.8528 H 1 noname 0.0330 26 H9 2.6871 1.8838 -0.8091 H 1 noname 0.0792 27 H10 -0.5242 -2.0056 0.1046 H 1 noname 0.0657 28 H11 0.6522 3.2701 -0.1475 H 1 noname 0.1522 29 H12 -2.0356 2.8434 0.6196 H 1 noname 0.0643 30 H13 -3.6909 0.9417 0.7970 H 1 noname 0.0650 31 H14 -3.7457 -2.9777 -0.8798 H 1 noname 0.0535 32 H15 -4.6806 -1.4651 -0.8013 H 1 noname 0.0535 33 H16 -3.0451 -1.4651 -1.5037 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 11 14 2 15 13 15 2 16 14 16 1 17 14 15 1 18 16 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 15 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @SUBSTRUCTURE 1 noname 1