@MOLECULE DB01817 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 4.4694 1.6333 -2.9905 O.2 1 noname -0.2488 2 C1 3.7761 1.5310 -1.9554 C.2 1 noname 0.1450 3 O2 4.2267 2.0384 -0.7884 O.3 1 noname -0.2133 4 C2 2.4791 0.8629 -2.0086 C.3 1 noname 0.1176 5 N1 2.4847 -0.2850 -1.1032 N.3 1 noname -0.3173 6 C3 1.3831 1.8422 -1.5837 C.3 1 noname 0.0826 7 O3 0.1216 1.1924 -1.6354 O.3 1 noname -0.3476 8 C4 1.3772 3.0435 -2.5312 C.3 1 noname -0.0365 9 C5 0.1271 0.0775 -0.7559 C.3 1 noname 0.1567 10 O4 0.3769 0.5213 0.5696 O.3 1 noname -0.3678 11 C6 -1.2322 -0.6227 -0.8117 C.3 1 noname 0.0230 12 C7 -1.5013 -1.1010 -2.2398 C.3 1 noname 0.0961 13 N2 -2.8002 -1.7701 -2.2931 N.3 1 noname -0.3192 14 C8 -0.4555 -2.0356 -2.6453 C.2 1 noname 0.1438 15 O5 0.2620 -1.7791 -3.6363 O.2 1 noname -0.2496 16 O6 -0.2633 -3.1767 -1.9500 O.3 1 noname -0.2140 17 H1 4.4561 1.3199 -0.1944 H 1 noname 0.2213 18 H2 2.3274 0.4962 -3.0238 H 1 noname 0.0599 19 H3 1.6120 -0.6858 -0.7904 H 1 noname 0.1192 20 H4 3.3614 -0.6772 -0.7904 H 1 noname 0.1192 21 H5 1.5079 2.1538 -0.5466 H 1 noname 0.0623 22 H6 1.3727 3.9652 -1.9493 H 1 noname 0.0257 23 H7 2.2673 3.0149 -3.1596 H 1 noname 0.0257 24 H8 0.4874 3.0061 -3.1596 H 1 noname 0.0257 25 H9 0.9592 -0.5634 -1.0473 H 1 noname 0.0920 26 H10 0.4856 -0.2384 1.1463 H 1 noname 0.2133 27 H11 -1.1521 -1.5151 -0.1908 H 1 noname 0.0340 28 H12 -1.9848 0.1327 -0.5857 H 1 noname 0.0340 29 H13 -1.5132 -0.2753 -2.9512 H 1 noname 0.0573 30 H14 -3.6493 -1.2236 -2.3114 H 1 noname 0.1191 31 H15 -2.8482 -2.7788 -2.3114 H 1 noname 0.1191 32 H16 -0.2951 -2.9875 -1.0094 H 1 noname 0.2213 @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 6 8 1 8 7 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 2 15 14 16 1 16 3 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 16 32 1 @SUBSTRUCTURE 1 noname 1