@MOLECULE DB04690 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.7695 -1.4499 0.7237 O.2 1 noname -0.2888 2 C1 2.1794 -0.4352 1.1533 C.2 1 noname 0.0569 3 N1 1.4313 0.3778 0.3479 N.3 1 noname 0.0340 4 C2 2.2341 -0.0379 2.5155 C.2 1 noname 0.0639 5 C3 0.7866 1.5009 0.7968 C.2 1 noname -0.0272 6 C4 1.3114 0.2335 -1.0690 C.3 1 noname 0.0385 7 C5 1.5604 1.1336 3.0144 C.2 1 noname 0.0195 8 C6 3.0343 -0.8329 3.4672 C.3 1 noname 0.0869 9 C7 0.3621 2.2584 -0.2691 C.2 1 noname 0.0250 10 C8 0.7730 1.9258 2.1357 C.2 1 noname -0.0058 11 C9 0.7134 1.5448 -1.4110 C.2 1 noname -0.0082 12 C10 1.7699 1.6315 4.4265 C.3 1 noname 0.1753 13 O2 3.7510 0.0596 4.3427 O.3 1 noname -0.1930 14 N2 -0.1239 3.5276 -0.2950 N.2 1 noname -0.2356 15 C11 0.5621 2.1465 -2.6678 C.2 1 noname -0.0199 16 O3 2.2443 2.9804 4.4166 O.3 1 noname -0.3747 17 C12 2.8405 0.7983 5.1917 C.2 1 noname 0.1604 18 C13 0.5065 1.5726 5.3120 C.3 1 noname -0.0129 19 C14 -0.2696 4.1660 -1.4863 C.2 1 noname 0.0277 20 C15 0.0516 3.4684 -2.7257 C.2 1 noname 0.0001 21 O4 2.9081 0.7697 6.4395 O.2 1 noname -0.2403 22 C16 0.0219 0.1249 5.4136 C.3 1 noname -0.0618 23 C17 -0.7883 5.4955 -1.5073 C.2 1 noname -0.0149 24 C18 -0.1997 4.0753 -3.9833 C.2 1 noname -0.0404 25 C19 -0.9943 6.1144 -2.7800 C.2 1 noname -0.0518 26 C20 -0.7226 5.4072 -3.9986 C.2 1 noname -0.0581 27 H1 2.3141 0.1747 -1.4923 H 1 noname 0.0491 28 H2 0.5870 -0.5554 -1.2718 H 1 noname 0.0491 29 H3 2.3352 -1.3854 4.0950 H 1 noname 0.0626 30 H4 3.7873 -1.3681 2.8886 H 1 noname 0.0626 31 H5 0.2017 2.7941 2.4639 H 1 noname 0.0644 32 H6 0.8333 1.6029 -3.5728 H 1 noname 0.0633 33 H7 2.3526 3.2882 5.3194 H 1 noname 0.2120 34 H8 0.8081 1.8717 6.3158 H 1 noname 0.0302 35 H9 -0.2734 2.1266 4.7895 H 1 noname 0.0302 36 H10 -0.0715 -0.1541 6.4631 H 1 noname 0.0232 37 H11 -0.9479 0.0313 4.9250 H 1 noname 0.0232 38 H12 0.7400 -0.5337 4.9250 H 1 noname 0.0232 39 H13 -1.0197 6.0213 -0.5811 H 1 noname 0.0645 40 H14 0.0026 3.5354 -4.9083 H 1 noname 0.0629 41 H15 -1.3635 7.1391 -2.8217 H 1 noname 0.0623 42 H16 -0.9174 5.8916 -4.9554 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 7 12 1 12 7 10 1 13 8 13 1 14 9 14 2 15 9 11 1 16 11 15 2 17 12 16 1 18 12 17 1 19 12 18 1 20 13 17 1 21 14 19 1 22 15 20 1 23 17 21 2 24 18 22 1 25 19 23 2 26 19 20 1 27 20 24 2 28 23 25 1 29 24 26 1 30 25 26 2 31 6 27 1 32 6 28 1 33 8 29 1 34 8 30 1 35 10 31 1 36 15 32 1 37 16 33 1 38 18 34 1 39 18 35 1 40 22 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1