@MOLECULE 76967969 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.2313 0.8666 -1.1091 O.3 1 noname -0.3804 2 O2 0.1595 2.4027 0.5094 O.3 1 noname -0.2838 3 O3 0.8919 0.5562 4.5600 O.3 1 noname -0.2200 4 O4 1.7638 2.2061 3.8836 O.2 1 noname -0.2494 5 N1 2.0722 1.0963 1.4287 N.3 1 noname 0.0116 6 N2 0.3449 -0.0641 0.8070 N.2 1 noname -0.2140 7 N3 1.7405 1.0478 3.7610 N.2 1 noname -0.1924 8 C1 1.0993 3.8504 -4.8074 C.3 1 noname 0.0135 9 C2 0.8538 3.4723 -3.4188 C.2 1 noname -0.0625 10 C3 1.2043 1.9637 -1.5755 C.2 1 noname -0.0122 11 C4 2.3324 4.7532 -4.8799 C.3 1 noname -0.0561 12 C5 1.3388 2.5919 -5.6440 C.3 1 noname -0.0561 13 C6 -0.1161 4.6022 -5.3538 C.3 1 noname -0.0561 14 C7 1.4380 2.3237 -2.8976 C.2 1 noname -0.0374 15 C8 1.8179 0.7573 -1.0280 C.3 1 noname 0.1374 16 C9 0.0360 4.2608 -2.6179 C.2 1 noname -0.0511 17 C10 1.4212 0.6002 0.3683 C.2 1 noname -0.0260 18 C11 0.3865 2.7523 -0.7746 C.2 1 noname 0.0060 19 C12 -0.1977 3.9009 -1.2958 C.2 1 noname -0.0291 20 C13 1.4094 0.7467 2.5352 C.2 1 noname 0.0195 21 C14 3.2572 1.8590 1.3849 C.3 1 noname -0.0437 22 C15 0.3041 0.0044 2.1419 C.2 1 noname 0.0617 23 H1 2.5156 5.0355 -5.9166 H 1 noname 0.0239 24 H2 2.1617 5.6498 -4.2839 H 1 noname 0.0239 25 H3 3.1982 4.2176 -4.4907 H 1 noname 0.0239 26 H4 1.5221 2.8742 -6.6807 H 1 noname 0.0239 27 H5 0.4604 1.9487 -5.5924 H 1 noname 0.0239 28 H6 2.2047 2.0563 -5.2548 H 1 noname 0.0239 29 H7 0.0671 4.8845 -6.3905 H 1 noname 0.0239 30 H8 -0.9946 3.9590 -5.3022 H 1 noname 0.0239 31 H9 -0.2868 5.4988 -4.7578 H 1 noname 0.0239 32 H10 2.0381 1.7450 -3.4853 H 1 noname 0.0630 33 H11 1.4871 -0.1099 -1.5995 H 1 noname 0.0735 34 H12 -0.3927 5.1037 -3.0004 H 1 noname 0.0626 35 H13 -0.7978 4.4795 -0.7081 H 1 noname 0.0650 36 H14 3.0836 2.7673 0.8079 H 1 noname 0.0437 37 H15 3.5563 2.1244 2.3989 H 1 noname 0.0437 38 H16 4.0480 1.2750 0.9139 H 1 noname 0.0437 39 H17 3.4976 0.9720 -2.0463 H 1 noname 0.2115 40 H18 -0.4014 -0.4082 2.7521 H 1 noname 0.0889 41 H19 -0.4334 3.0615 0.9275 H 1 noname 0.2182 42 H20 1.1406 0.7823 5.4805 H 1 noname 0.2598 43 H21 2.5864 0.6973 3.9504 H 1 noname 0.2792 @BOND 1 15 1 1 2 1 39 1 3 2 18 1 4 2 41 1 5 3 7 1 6 3 42 1 7 4 7 2 8 5 17 1 9 5 20 1 10 5 21 1 11 6 17 2 12 6 22 1 13 7 20 1 14 7 43 1 15 8 9 1 16 8 11 1 17 8 12 1 18 8 13 1 19 9 14 2 20 9 16 1 21 10 14 1 22 10 15 1 23 10 18 2 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 15 17 1 35 15 33 1 36 16 19 2 37 16 34 1 38 18 19 1 39 19 35 1 40 20 22 2 41 21 36 1 42 21 37 1 43 21 38 1 44 22 40 1 @SUBSTRUCTURE 1 noname 1