@MOLECULE 125241 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 4.0066 -6.5396 0.3098 O.3 1 noname -0.2465 2 C1 3.7854 -5.2235 0.5137 C.2 1 noname 0.0328 3 C2 2.9064 -7.1016 -0.3902 C.3 1 noname 0.0523 4 N1 4.2127 -4.3103 -0.4332 N.2 1 noname -0.2274 5 C3 3.1213 -4.8071 1.6915 C.2 1 noname 0.0030 6 C4 3.1571 -8.5931 -0.6214 C.3 1 noname -0.0410 7 C5 4.0294 -2.9384 -0.3094 C.2 1 noname 0.0078 8 C6 2.9408 -3.3935 1.8035 C.2 1 noname -0.0264 9 C7 3.3623 -2.4265 0.8588 C.2 1 noname -0.0099 10 N2 3.1634 -1.0784 1.0158 N.3 1 noname 0.0131 11 C8 2.6555 -0.0246 1.7989 C.2 1 noname 0.0624 12 N3 2.9697 1.0762 1.0339 N.2 1 noname -0.2486 13 C9 1.9631 0.2059 3.0594 C.2 1 noname 0.0099 14 C10 2.6855 2.3734 1.3587 C.2 1 noname 0.0086 15 C11 1.5006 -0.6903 4.0696 C.2 1 noname 0.0827 16 C12 1.6763 1.5810 3.3769 C.2 1 noname -0.0056 17 C13 2.0189 2.6699 2.5605 C.2 1 noname -0.0422 18 N4 0.8552 -0.2368 5.2066 N.2 1 noname -0.2174 19 N5 1.6836 -2.0302 3.9412 N.2 1 noname -0.2388 20 C14 0.4123 -1.0836 6.1721 C.2 1 noname 0.0964 21 C15 1.2450 -2.8962 4.9018 C.2 1 noname 0.0686 22 N6 0.6151 -2.4056 6.0036 N.2 1 noname -0.2276 23 N7 -0.2099 -0.6170 7.2633 N.3 1 noname -0.0771 24 C16 1.4498 -4.3336 4.7481 C.3 1 noname 0.0696 25 H1 2.0534 -7.0027 0.2811 H 1 noname 0.0569 26 H2 2.8960 -6.6065 -1.3613 H 1 noname 0.0569 27 H3 2.7785 -5.5140 2.4470 H 1 noname 0.0667 28 H4 3.2424 -9.1004 0.3396 H 1 noname 0.0254 29 H5 2.3262 -9.0183 -1.1842 H 1 noname 0.0254 30 H6 4.0815 -8.7232 -1.1842 H 1 noname 0.0254 31 H7 4.3965 -2.2859 -1.1017 H 1 noname 0.0857 32 H8 2.4343 -3.0178 2.6925 H 1 noname 0.0641 33 H9 3.5752 -0.6861 0.1812 H 1 noname 0.1358 34 H10 2.9867 3.1612 0.6682 H 1 noname 0.0839 35 H11 1.1596 1.8158 4.3075 H 1 noname 0.0631 36 H12 1.7793 3.6943 2.8454 H 1 noname 0.0639 37 H13 0.3155 -0.4411 8.1078 H 1 noname 0.1273 38 H14 -1.2042 -0.4411 7.2414 H 1 noname 0.1273 39 H15 1.5160 -4.7984 5.7318 H 1 noname 0.0312 40 H16 0.6120 -4.7633 4.1989 H 1 noname 0.0312 41 H17 2.3742 -4.5122 4.1989 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1