@MOLECULE DB04024 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.2968 -2.9509 0.0947 O.3 1 noname -0.3488 2 C1 1.9754 -2.0254 -0.9296 C.3 1 noname 0.1585 3 C2 3.4858 -3.5337 -0.3806 C.3 1 noname 0.1082 4 N1 0.8324 -1.2471 -0.5653 N.3 1 noname 0.0257 5 C3 3.2866 -1.2916 -1.2200 C.3 1 noname 0.1223 6 C4 4.2987 -2.4202 -1.0446 C.3 1 noname 0.1111 7 C5 4.2766 -4.1105 0.7953 C.3 1 noname 0.0718 8 C6 -0.3741 -1.7670 -0.2459 C.2 1 noname 0.1238 9 C7 0.7255 0.1093 -0.4279 C.2 1 noname -0.0362 10 O2 3.2949 -0.8540 -2.5709 O.3 1 noname -0.3862 11 N2 4.7322 -2.8429 -2.2791 N.2 1 noname -0.2183 12 O3 3.4953 -5.0977 1.4523 O.3 1 noname -0.3935 13 N3 -0.8342 -3.0548 -0.2222 N.2 1 noname -0.2441 14 C8 -1.1690 -0.6728 0.1258 C.2 1 noname 0.0254 15 N4 -0.4983 0.4664 -0.0027 N.2 1 noname -0.2172 16 C9 5.9807 -2.8978 -2.5319 C.2 1 noname 0.0299 17 C10 -2.1180 -3.2958 0.2053 C.2 1 noname 0.0503 18 C11 -2.4812 -0.9273 0.5691 C.2 1 noname 0.0729 19 O4 6.8571 -2.5487 -1.6086 O.3 1 noname -0.2600 20 C12 6.4316 -3.3375 -3.8158 C.3 1 noname 0.0926 21 N5 -2.8920 -2.2283 0.5921 N.2 1 noname -0.2575 22 N6 -3.2930 0.0674 0.9526 N.3 1 noname -0.1031 23 N7 7.2699 -4.5248 -3.6575 N.3 1 noname -0.3190 24 C13 5.2240 -3.6787 -4.6911 C.3 1 noname 0.0661 25 O5 5.6717 -4.1153 -5.9659 O.3 1 noname -0.3941 26 H1 1.5764 -2.5033 -1.8243 H 1 noname 0.0852 27 H2 3.1941 -4.3213 -1.0753 H 1 noname 0.0652 28 H3 3.4727 -0.3793 -0.6533 H 1 noname 0.0669 29 H4 5.2289 -2.1476 -0.5460 H 1 noname 0.0609 30 H5 5.1392 -4.6422 0.3938 H 1 noname 0.0591 31 H6 4.4186 -3.3166 1.5286 H 1 noname 0.0591 32 H7 1.5232 0.8230 -0.6335 H 1 noname 0.1016 33 H8 3.2985 -1.6164 -3.1542 H 1 noname 0.2107 34 H9 3.5791 -4.9918 2.4027 H 1 noname 0.2101 35 H10 -2.5136 -4.3109 0.2368 H 1 noname 0.1062 36 H11 6.4813 -2.6984 -0.7379 H 1 noname 0.2196 37 H12 7.0372 -2.5336 -4.2342 H 1 noname 0.0576 38 H13 -2.9214 0.9953 1.0972 H 1 noname 0.1258 39 H14 -4.2766 -0.1108 1.0972 H 1 noname 0.1258 40 H15 6.8449 -5.4394 -3.6029 H 1 noname 0.1192 41 H16 8.2740 -4.4304 -3.6029 H 1 noname 0.1192 42 H17 4.7194 -4.5383 -4.2500 H 1 noname 0.0584 43 H18 4.6707 -2.7582 -4.8768 H 1 noname 0.0584 44 H19 5.6804 -5.0750 -5.9906 H 1 noname 0.2101 @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 11 16 2 17 13 17 1 18 14 18 2 19 14 15 1 20 16 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 18 21 1 25 20 23 1 26 20 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 12 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1