@MOLECULE DB02568 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7503 -1.7956 1.4196 O.2 1 noname -0.2533 2 C1 -0.3155 -0.6539 1.6839 C.2 1 noname 0.1121 3 N1 0.1618 -0.3447 2.9331 N.2 1 noname -0.1644 4 C2 -0.2967 0.3637 0.7123 C.2 1 noname -0.0639 5 C3 0.6511 0.8904 3.2824 C.2 1 noname -0.0545 6 N2 -0.7002 0.3951 -0.5669 N.3 1 noname -0.0333 7 C4 0.2269 1.6077 1.0797 C.2 1 noname 0.0178 8 N3 0.6871 1.8781 2.3379 N.3 1 noname 0.0663 9 N4 1.0858 1.1233 4.5283 N.3 1 noname -0.1348 10 C5 -0.4267 1.6214 -1.0629 C.2 1 noname -0.0881 11 C6 0.1563 2.3952 -0.0588 C.2 1 noname -0.0180 12 C7 0.6534 3.7710 -0.2315 C.3 1 noname 0.0534 13 C8 2.1058 3.8315 0.0467 C.2 1 noname -0.0205 14 C9 2.5761 4.6432 1.1188 C.2 1 noname -0.0032 15 C10 3.0257 3.0615 -0.7410 C.2 1 noname -0.0412 16 N5 3.9335 4.6388 1.3409 N.2 1 noname -0.2553 17 C11 4.4156 3.0698 -0.4792 C.2 1 noname -0.0276 18 C12 4.8408 3.9005 0.6002 C.2 1 noname -0.0087 19 H1 -1.1328 -0.3682 -1.0672 H 1 noname 0.1524 20 H2 1.0481 2.7933 2.5662 H 1 noname 0.0663 21 H3 2.0755 1.2111 4.7097 H 1 noname 0.1257 22 H4 0.4239 1.2111 5.2861 H 1 noname 0.1257 23 H5 -0.6379 1.9301 -2.0867 H 1 noname 0.0792 24 H6 0.5262 4.0163 -1.2859 H 1 noname 0.0367 25 H7 0.1632 4.3756 0.5316 H 1 noname 0.0367 26 H8 1.9205 5.2463 1.7469 H 1 noname 0.0842 27 H9 2.6567 2.4506 -1.5648 H 1 noname 0.0626 28 H10 5.1128 2.4755 -1.0699 H 1 noname 0.0638 29 H11 5.8949 3.9736 0.8680 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 10 11 2 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 17 18 1 21 6 19 1 22 8 20 1 23 9 21 1 24 9 22 1 25 10 23 1 26 12 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1