@MOLECULE 71261649 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7294 6.2501 2.3312 O.3 1 noname -0.2651 2 O2 -0.0954 -3.3175 -2.2068 O.3 1 noname -0.2675 3 O3 -2.5280 6.1889 4.4529 O.3 1 noname -0.2680 4 O4 -2.7429 -2.5786 -2.0783 O.3 1 noname -0.2767 5 N1 -0.3542 2.9033 -0.3162 N.3 1 noname -0.2912 6 C1 -1.4956 1.9022 -0.3427 C.3 1 noname 0.0396 7 C2 -2.1919 1.6945 1.0462 C.3 1 noname 0.0195 8 C3 1.0485 2.4421 -0.1886 C.3 1 noname 0.0033 9 C4 -1.1370 0.5471 -0.9092 C.2 1 noname -0.0515 10 C5 -0.4815 4.1251 0.5334 C.3 1 noname 0.0270 11 C6 1.3874 1.0559 -0.7707 C.3 1 noname 0.0154 12 C7 -2.2102 2.8645 1.9317 C.2 1 noname -0.0496 13 C8 0.2515 0.1523 -1.0400 C.2 1 noname -0.0498 14 C9 -1.3972 4.0262 1.6921 C.2 1 noname -0.0116 15 C10 -2.1610 -0.3910 -1.2948 C.2 1 noname -0.0157 16 C11 -1.4892 5.1559 2.5503 C.2 1 noname 0.0323 17 C12 0.6198 -1.1510 -1.4737 C.2 1 noname -0.0219 18 C13 -3.0851 2.8048 3.0581 C.2 1 noname -0.0620 19 C14 -1.7865 -1.6909 -1.7319 C.2 1 noname 0.0191 20 C15 -0.4177 -2.0683 -1.8090 C.2 1 noname 0.0230 21 C16 -2.4023 5.1107 3.6503 C.2 1 noname 0.0207 22 C17 -3.1846 3.9426 3.9145 C.2 1 noname -0.0225 23 C18 0.4990 6.1214 3.0319 C.3 1 noname 0.0424 24 C19 -0.0256 -4.1716 -1.0745 C.3 1 noname 0.0424 25 C20 -3.5451 7.0403 3.9460 C.3 1 noname 0.0424 26 H1 -2.2230 2.3789 -1.0162 H 1 noname 0.0521 27 H2 -3.2109 1.3393 0.8923 H 1 noname 0.0335 28 H3 -1.6892 0.9064 1.6069 H 1 noname 0.0335 29 H4 1.3497 2.4802 0.8582 H 1 noname 0.0434 30 H5 1.7033 3.1979 -0.6225 H 1 noname 0.0434 31 H6 -0.7728 4.9715 -0.0887 H 1 noname 0.0482 32 H7 0.4954 4.4185 0.9176 H 1 noname 0.0482 33 H8 1.9780 1.1776 -1.6787 H 1 noname 0.0329 34 H9 2.0977 0.5414 -0.1235 H 1 noname 0.0329 35 H10 -3.1448 -0.1248 -1.2544 H 1 noname 0.0654 36 H11 1.6007 -1.4220 -1.5429 H 1 noname 0.0654 37 H12 -3.6298 1.9635 3.2478 H 1 noname 0.0626 38 H13 -3.8147 3.9227 4.7164 H 1 noname 0.0651 39 H14 -3.6255 -2.1667 -1.9700 H 1 noname 0.2183 40 H15 1.1124 7.0049 2.8551 H 1 noname 0.0535 41 H16 0.3000 6.0249 4.0993 H 1 noname 0.0535 42 H17 1.0274 5.2357 2.6793 H 1 noname 0.0535 43 H18 0.2346 -5.1802 -1.3957 H 1 noname 0.0535 44 H19 -0.9926 -4.1884 -0.5719 H 1 noname 0.0535 45 H20 0.7349 -3.8018 -0.3868 H 1 noname 0.0535 46 H21 -3.6466 7.9108 4.5941 H 1 noname 0.0535 47 H22 -4.4904 6.4984 3.9148 H 1 noname 0.0535 48 H23 -3.2792 7.3651 2.9401 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 23 1 3 2 20 1 4 2 24 1 5 3 21 1 6 3 25 1 7 4 19 1 8 4 39 1 9 5 6 1 10 5 8 1 11 5 10 1 12 6 7 1 13 6 9 1 14 6 26 1 15 7 12 1 16 7 27 1 17 7 28 1 18 8 11 1 19 8 29 1 20 8 30 1 21 9 13 1 22 9 15 2 23 10 14 1 24 10 31 1 25 10 32 1 26 11 13 1 27 11 33 1 28 11 34 1 29 12 14 2 30 12 18 1 31 13 17 2 32 14 16 1 33 15 19 1 34 15 35 1 35 16 21 2 36 17 20 1 37 17 36 1 38 18 22 2 39 18 37 1 40 19 20 2 41 21 22 1 42 22 38 1 43 23 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1