@MOLECULE 91864435 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.5247 -0.2260 1.0179 S.3 1 noname -0.1316 2 O1 -1.7618 1.1652 0.8483 O.2 1 noname -0.2864 3 O2 -2.1735 -2.1118 0.7007 O.3 1 noname -0.2134 4 O3 -0.6242 -3.6258 1.0132 O.2 1 noname -0.2489 5 O4 2.1157 4.1317 -0.1275 O.2 1 noname -0.2892 6 N1 0.1367 -0.1784 0.4542 N.3 1 noname -0.0432 7 N2 1.1051 2.5554 1.1627 N.3 1 noname -0.0641 8 N3 4.2873 4.3046 1.6970 N.3 1 noname 0.0563 9 N4 4.9737 5.0260 2.5176 N.2 1 noname -0.1830 10 N5 6.3002 4.5927 0.9421 N.2 1 noname -0.1303 11 N6 6.1724 5.2010 2.0767 N.2 1 noname -0.0895 12 C1 1.2624 0.4470 -0.1288 C.3 1 noname 0.0887 13 C2 1.6535 -1.7819 1.4045 C.3 1 noname 0.0376 14 C3 0.1274 -1.3634 1.2673 C.3 1 noname 0.1181 15 C4 0.5200 1.8004 0.0877 C.3 1 noname 0.1135 16 C5 -0.5898 0.9303 0.4798 C.2 1 noname 0.0603 17 C6 2.1083 -2.2600 2.7980 C.3 1 noname -0.0486 18 C7 2.2528 -2.7889 0.3885 C.3 1 noname -0.0486 19 C8 -0.8829 -2.4046 0.9609 C.2 1 noname 0.1448 20 C9 2.0036 3.5729 0.9834 C.2 1 noname 0.0509 21 C10 2.9207 4.0360 2.0332 C.3 1 noname 0.1113 22 C11 5.1207 4.0297 0.6609 C.2 1 noname 0.0470 23 C12 4.9612 3.3721 -0.6534 C.3 1 noname 0.0697 24 C13 4.5779 1.8981 -0.6196 C.3 1 noname -0.0584 25 H1 1.3913 0.1820 -1.1817 H 1 noname 0.0611 26 H2 -0.2229 -0.9709 2.2307 H 1 noname 0.0595 27 H3 0.2931 2.3571 -0.8348 H 1 noname 0.0592 28 H4 1.7950 -3.7673 0.5336 H 1 noname 0.0245 29 H5 2.0557 -2.4423 -0.6259 H 1 noname 0.0245 30 H6 3.3290 -2.8646 0.5438 H 1 noname 0.0245 31 H7 1.5979 -3.1902 3.0475 H 1 noname 0.0245 32 H8 1.8632 -1.5006 3.5405 H 1 noname 0.0245 33 H9 3.1854 -2.4271 2.7912 H 1 noname 0.0245 34 H10 0.8665 2.2635 2.0658 H 1 noname 0.1319 35 H11 2.4920 4.9046 2.5330 H 1 noname 0.0588 36 H12 2.8868 3.3411 2.8723 H 1 noname 0.0588 37 H13 4.2338 3.9231 -1.2495 H 1 noname 0.0344 38 H14 5.9217 3.4391 -1.1643 H 1 noname 0.0344 39 H15 4.4891 1.5224 -1.6390 H 1 noname 0.0235 40 H16 3.6238 1.7825 -0.1054 H 1 noname 0.0235 41 H17 5.3465 1.3349 -0.0904 H 1 noname 0.0235 42 H18 -2.7841 -2.8620 0.5458 H 1 noname 0.2213 @BOND 1 1 12 1 2 1 13 1 3 2 16 2 4 3 19 1 5 3 42 1 6 4 19 2 7 5 20 2 8 6 12 1 9 6 14 1 10 6 16 1 11 15 7 1 12 7 20 1 13 7 34 1 14 8 9 1 15 8 21 1 16 8 22 1 17 9 11 2 18 10 11 1 19 10 22 2 20 12 15 1 21 12 25 1 22 13 14 1 23 13 17 1 24 13 18 1 25 14 19 1 26 14 26 1 27 15 16 1 28 15 27 1 29 17 31 1 30 17 32 1 31 17 33 1 32 18 28 1 33 18 29 1 34 18 30 1 35 20 21 1 36 21 35 1 37 21 36 1 38 22 23 1 39 23 24 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1