@MOLECULE 58288658 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.7147 -2.5241 2.4032 O.3 1 noname -0.2094 2 O2 -0.8813 -3.5788 1.2064 O.2 1 noname -0.2608 3 O3 2.4418 -1.8038 7.8870 O.3 1 noname -0.2775 4 C1 3.1178 -2.2239 2.2694 C.3 1 noname -0.0174 5 C2 4.3499 -2.5304 1.4158 C.3 1 noname -0.0482 6 C3 3.2916 -2.8442 3.6572 C.3 1 noname -0.0511 7 C4 4.1761 -1.9102 0.0280 C.3 1 noname -0.0532 8 C5 1.8743 -2.8125 1.5999 C.3 1 noname 0.0595 9 C6 5.4082 -2.2167 -0.8256 C.3 1 noname -0.0561 10 C7 4.5351 -2.2557 4.3267 C.3 1 noname -0.0650 11 C8 5.2344 -1.5964 -2.2134 C.3 1 noname -0.0654 12 C9 -0.5834 -2.8554 2.1870 C.2 1 noname 0.0953 13 C10 -1.6489 -2.4010 2.9582 C.2 1 noname 0.0595 14 C11 -1.7002 -1.8517 4.1922 C.2 1 noname -0.0127 15 C12 -0.6853 -1.6839 5.1206 C.2 1 noname -0.0556 16 C13 0.5754 -1.1216 4.8065 C.2 1 noname -0.0389 17 C14 -0.9156 -2.0895 6.4581 C.2 1 noname -0.0389 18 C15 1.6213 -1.1671 5.7396 C.2 1 noname -0.0275 19 C16 0.1257 -2.1036 7.4041 C.2 1 noname -0.0275 20 C17 1.4158 -1.6960 7.0190 C.2 1 noname 0.0014 21 C18 3.0663 -3.0690 7.7268 C.3 1 noname 0.0423 22 H1 3.0019 -1.1444 2.3658 H 1 noname 0.0326 23 H2 4.4658 -3.6100 1.3193 H 1 noname 0.0270 24 H3 5.2358 -2.1111 1.8927 H 1 noname 0.0270 25 H4 2.4138 -2.6259 4.2653 H 1 noname 0.0267 26 H5 3.4075 -3.9237 3.5608 H 1 noname 0.0267 27 H6 3.2902 -2.3295 -0.4490 H 1 noname 0.0266 28 H7 4.0602 -0.8307 0.1244 H 1 noname 0.0266 29 H8 1.7504 -2.3706 0.6112 H 1 noname 0.0576 30 H9 1.9901 -3.8920 1.5035 H 1 noname 0.0576 31 H10 5.5241 -3.2962 -0.9221 H 1 noname 0.0264 32 H11 6.2941 -1.7974 -0.3487 H 1 noname 0.0264 33 H12 4.6590 -2.6975 5.3154 H 1 noname 0.0230 34 H13 4.4193 -1.1761 4.4231 H 1 noname 0.0230 35 H14 5.4130 -2.4740 3.7186 H 1 noname 0.0230 36 H15 6.1122 -1.8148 -2.8216 H 1 noname 0.0230 37 H16 4.3485 -2.0157 -2.6904 H 1 noname 0.0230 38 H17 5.1185 -0.5169 -2.1170 H 1 noname 0.0230 39 H18 -2.5516 -2.5120 2.5356 H 1 noname 0.0686 40 H19 -2.6100 -1.6083 4.5160 H 1 noname 0.0631 41 H20 0.7439 -0.6898 3.9031 H 1 noname 0.0629 42 H21 -1.8433 -2.3954 6.7676 H 1 noname 0.0629 43 H22 2.5346 -0.8100 5.4770 H 1 noname 0.0650 44 H23 -0.0566 -2.3986 8.3632 H 1 noname 0.0650 45 H24 3.8958 -3.1561 8.4286 H 1 noname 0.0535 46 H25 2.3413 -3.8593 7.9213 H 1 noname 0.0535 47 H26 3.4413 -3.1626 6.7076 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 12 1 3 2 12 2 4 3 20 1 5 3 21 1 6 4 5 1 7 4 6 1 8 4 8 1 9 4 22 1 10 5 7 1 11 5 23 1 12 5 24 1 13 6 10 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 11 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 11 38 1 30 12 13 1 31 13 14 2 32 13 39 1 33 14 15 1 34 14 40 1 35 15 16 2 36 15 17 1 37 16 18 1 38 16 41 1 39 17 19 2 40 17 42 1 41 18 20 2 42 18 43 1 43 19 20 1 44 19 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1