@MOLECULE 60162270 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.0549 -0.0930 -3.2608 O.3 1 noname -0.2745 2 O2 4.7244 1.3108 0.0851 O.3 1 noname -0.3882 3 N1 6.9172 -2.2581 0.5319 N.3 1 noname -0.3303 4 C1 0.6581 0.9566 -5.3861 C.3 1 noname -0.0173 5 C2 0.8003 2.3065 -6.1697 C.3 1 noname -0.0482 6 C3 -0.7282 0.2089 -5.4945 C.3 1 noname -0.0482 7 C4 -0.2470 2.6088 -7.2595 C.3 1 noname -0.0529 8 C5 -1.9565 1.1029 -5.7901 C.3 1 noname -0.0529 9 C6 -1.7139 2.1369 -6.9389 C.3 1 noname -0.0533 10 C7 1.0061 1.1991 -3.9122 C.3 1 noname 0.0562 11 C8 1.1775 -0.0094 -1.9149 C.2 1 noname 0.0032 12 C9 2.6888 0.1347 0.0302 C.2 1 noname -0.0327 13 C10 4.0281 0.1897 0.6090 C.3 1 noname 0.0804 14 C11 2.5074 0.0125 -1.3773 C.2 1 noname -0.0182 15 C12 4.7878 -1.0915 0.2594 C.3 1 noname -0.0104 16 C13 0.0140 0.0120 -1.0640 C.2 1 noname -0.0298 17 C14 1.5280 0.2022 0.8631 C.2 1 noname -0.0598 18 C15 0.1936 0.1293 0.3491 C.2 1 noname -0.0486 19 C16 6.1912 -1.0338 0.8660 C.3 1 noname -0.0049 20 H1 1.3722 0.2274 -5.7688 H 1 noname 0.0326 21 H2 -0.9053 -0.3622 -4.5831 H 1 noname 0.0270 22 H3 -0.6355 -0.4525 -6.3560 H 1 noname 0.0270 23 H4 0.8381 3.1349 -5.4624 H 1 noname 0.0270 24 H5 1.7883 2.3319 -6.6293 H 1 noname 0.0270 25 H6 -2.8111 0.4747 -6.0412 H 1 noname 0.0267 26 H7 -2.1375 1.6847 -4.8863 H 1 noname 0.0267 27 H8 -0.2481 3.6771 -7.4760 H 1 noname 0.0267 28 H9 0.0626 2.0334 -8.1320 H 1 noname 0.0267 29 H10 -2.3501 3.0083 -6.7838 H 1 noname 0.0266 30 H11 -2.0555 1.6744 -7.8649 H 1 noname 0.0266 31 H12 0.2296 1.8094 -3.4512 H 1 noname 0.0574 32 H13 1.9602 1.7138 -3.7988 H 1 noname 0.0574 33 H14 3.9521 0.2830 1.6924 H 1 noname 0.0652 34 H15 3.3147 -0.0587 -1.9966 H 1 noname 0.0653 35 H16 4.2532 -1.9521 0.6616 H 1 noname 0.0309 36 H17 4.8637 -1.1848 -0.8239 H 1 noname 0.0309 37 H18 -0.9219 -0.0554 -1.4637 H 1 noname 0.0650 38 H19 1.6567 0.3071 1.8695 H 1 noname 0.0626 39 H20 -0.6099 0.1604 0.9766 H 1 noname 0.0623 40 H21 6.1153 -0.9406 1.9493 H 1 noname 0.0426 41 H22 6.7258 -0.1732 0.4638 H 1 noname 0.0426 42 H23 4.2378 2.1315 0.3090 H 1 noname 0.2109 43 H24 7.8547 -2.2196 0.9371 H 1 noname 0.1184 44 H25 6.4160 -3.0650 0.9090 H 1 noname 0.1184 @BOND 1 1 10 1 2 1 11 1 3 13 2 1 4 2 42 1 5 3 19 1 6 3 43 1 7 3 44 1 8 4 5 1 9 4 6 1 10 4 10 1 11 4 20 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 21 1 17 6 22 1 18 7 9 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 29 1 25 9 30 1 26 10 31 1 27 10 32 1 28 11 14 1 29 11 16 2 30 12 13 1 31 12 14 2 32 12 17 1 33 13 15 1 34 13 33 1 35 14 34 1 36 15 19 1 37 15 35 1 38 15 36 1 39 16 18 1 40 16 37 1 41 17 18 2 42 17 38 1 43 18 39 1 44 19 40 1 45 19 41 1 @SUBSTRUCTURE 1 noname 1