@MOLECULE 76960246 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9038 1.2728 0.3547 O.3 1 noname -0.3413 2 O2 -0.3735 3.5703 0.8508 O.3 1 noname -0.3470 3 O3 0.9829 1.6936 -3.1650 O.3 1 noname -0.3873 4 O4 -1.4266 -0.3258 -2.9525 O.3 1 noname -0.3874 5 O5 -1.4783 3.7024 -1.5737 O.3 1 noname -0.3849 6 O6 -2.4917 -0.8243 1.1770 O.3 1 noname -0.3934 7 O7 -0.2526 3.9465 4.4590 O.3 1 noname -0.3878 8 O8 0.4012 6.6462 3.6591 O.3 1 noname -0.3874 9 O9 2.9086 6.1973 2.5044 O.3 1 noname -0.3870 10 O10 3.9081 3.6957 1.8991 O.3 1 noname -0.3827 11 O11 1.6887 2.2127 3.5054 O.2 1 noname -0.2944 12 C1 -0.2954 1.7785 -2.5142 C.3 1 noname 0.1134 13 C2 -0.6611 0.3607 -1.9612 C.3 1 noname 0.1112 14 C3 -0.2794 2.9256 -1.4512 C.3 1 noname 0.1333 15 C4 -1.4783 0.4233 -0.6352 C.3 1 noname 0.1124 16 C5 -0.1288 2.4308 0.0073 C.3 1 noname 0.1865 17 C6 -1.6412 -0.9536 0.0473 C.3 1 noname 0.0722 18 C7 -0.5493 4.5001 3.1741 C.3 1 noname 0.1060 19 C8 -0.8938 3.3596 2.1868 C.3 1 noname 0.0786 20 C9 0.5886 5.5309 2.7806 C.3 1 noname 0.1110 21 C10 2.0961 5.0744 2.8712 C.3 1 noname 0.1152 22 C11 2.5096 3.8627 1.9809 C.3 1 noname 0.1376 23 C12 2.1419 2.5303 2.4167 C.2 1 noname 0.1451 24 H1 -1.0185 2.0593 -3.2967 H 1 noname 0.0658 25 H2 0.2684 -0.2069 -1.8120 H 1 noname 0.0657 26 H3 0.5614 3.6049 -1.6882 H 1 noname 0.0682 27 H4 -2.4894 0.7823 -0.8398 H 1 noname 0.0657 28 H5 0.9094 2.1005 0.0780 H 1 noname 0.0951 29 H6 -2.0793 -1.6594 -0.6584 H 1 noname 0.0591 30 H7 -0.6651 -1.3183 0.3672 H 1 noname 0.0591 31 H8 -1.5208 5.0311 3.2859 H 1 noname 0.0653 32 H9 -1.9755 3.2340 2.1398 H 1 noname 0.0595 33 H10 -0.4594 2.4250 2.5418 H 1 noname 0.0595 34 H11 0.3842 5.9092 1.7788 H 1 noname 0.0657 35 H12 2.3662 4.8588 3.9114 H 1 noname 0.0660 36 H13 0.9324 1.0486 -3.9012 H 1 noname 0.2106 37 H14 -0.8969 -0.4121 -3.7725 H 1 noname 0.2106 38 H15 -2.2572 3.1269 -1.4235 H 1 noname 0.2108 39 H16 2.1536 4.0684 0.9710 H 1 noname 0.0708 40 H17 -2.5950 -1.6975 1.6098 H 1 noname 0.2101 41 H18 -1.0318 3.4528 4.7899 H 1 noname 0.2106 42 H19 -0.4922 7.0244 3.5209 H 1 noname 0.2106 43 H20 2.6890 6.4748 1.5906 H 1 noname 0.2107 44 H21 2.2759 1.7772 1.7419 H 1 noname 0.1071 45 H22 4.3114 4.5014 1.5136 H 1 noname 0.2111 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 2 19 1 5 12 3 1 6 3 36 1 7 13 4 1 8 4 37 1 9 14 5 1 10 5 38 1 11 6 17 1 12 6 40 1 13 18 7 1 14 7 41 1 15 20 8 1 16 8 42 1 17 21 9 1 18 9 43 1 19 22 10 1 20 10 45 1 21 11 23 2 22 12 13 1 23 12 14 1 24 12 24 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 17 1 30 15 27 1 31 16 28 1 32 17 29 1 33 17 30 1 34 18 19 1 35 18 20 1 36 18 31 1 37 19 32 1 38 19 33 1 39 20 21 1 40 20 34 1 41 21 22 1 42 21 35 1 43 22 23 1 44 22 39 1 45 23 44 1 @SUBSTRUCTURE 1 noname 1