@MOLECULE DB04218 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 2.7854 -2.5461 1.1988 O.3 1 noname -0.3483 2 C1 1.7641 -1.8585 0.4860 C.3 1 noname 0.1590 3 C2 3.9596 -1.9914 0.6203 C.3 1 noname 0.1117 4 N1 0.4721 -2.1877 1.0178 N.3 1 noname 0.0113 5 C3 2.2239 -0.3886 0.5014 C.3 1 noname 0.1258 6 C4 3.7266 -0.5058 0.3864 C.3 1 noname 0.1126 7 C5 5.1375 -2.1781 1.5788 C.3 1 noname 0.0722 8 C6 -0.0072 -3.4437 1.0904 C.2 1 noname 0.1003 9 C7 -0.4782 -1.3745 1.5600 C.2 1 noname -0.0410 10 O2 1.7124 0.2794 -0.6425 O.3 1 noname -0.3857 11 O3 4.1284 -0.1655 -0.9323 O.3 1 noname -0.3873 12 O4 5.3372 -3.5633 1.8190 O.3 1 noname -0.3934 13 N2 0.4895 -4.6650 0.6992 N.2 1 noname -0.2775 14 C8 -1.2487 -3.3560 1.7373 C.2 1 noname 0.0117 15 N3 -1.5295 -2.0804 2.0071 N.2 1 noname -0.2237 16 C9 -0.2060 -5.8299 0.9483 C.2 1 noname -0.0075 17 C10 -1.9934 -4.5265 2.0159 C.2 1 noname 0.0197 18 C11 -1.4618 -5.7828 1.6193 C.2 1 noname -0.0539 19 N4 -3.1762 -4.4514 2.6411 N.3 1 noname -0.1396 20 H1 1.6117 -2.2237 -0.5297 H 1 noname 0.0853 21 H2 4.1243 -2.5257 -0.3154 H 1 noname 0.0656 22 H3 1.8748 0.2154 1.3389 H 1 noname 0.0674 23 H4 4.2969 0.1698 1.0239 H 1 noname 0.0657 24 H5 6.0412 -1.8374 1.0735 H 1 noname 0.0591 25 H6 4.8589 -1.7530 2.5430 H 1 noname 0.0591 26 H7 -0.4061 -0.2890 1.6280 H 1 noname 0.1016 27 H8 1.4232 -0.3687 -1.2889 H 1 noname 0.2107 28 H9 4.2821 -0.9676 -1.4370 H 1 noname 0.2106 29 H10 5.3603 -3.7239 2.7652 H 1 noname 0.2101 30 H11 0.2302 -6.7733 0.6199 H 1 noname 0.0840 31 H12 -2.0116 -6.7006 1.8276 H 1 noname 0.0656 32 H13 -3.5665 -3.5501 2.8767 H 1 noname 0.1243 33 H14 -3.6774 -5.2960 2.8767 H 1 noname 0.1243 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 16 18 2 20 17 19 1 21 17 18 1 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 19 33 1 @SUBSTRUCTURE 1 noname 1