@MOLECULE 15234 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.6480 -1.4522 0.5112 O.2 1 noname -0.2546 2 C1 2.4085 -1.3785 0.6549 C.2 1 noname 0.1066 3 O2 1.5640 -2.4988 1.0029 O.3 1 noname -0.2004 4 C2 1.6304 -0.1412 0.4905 C.2 1 noname 0.0746 5 C3 0.2879 -2.6820 0.3057 C.3 1 noname 0.1042 6 C4 0.2516 -0.2099 0.3484 C.2 1 noname 0.0775 7 C5 2.0135 1.1988 0.4047 C.2 1 noname 0.1202 8 C6 -0.6557 -1.4062 0.3825 C.3 1 noname 0.0494 9 C7 0.5468 -3.3703 -1.0588 C.3 1 noname 0.0744 10 C8 -0.1659 1.0763 0.0581 C.2 1 noname 0.1029 11 O3 0.8896 1.9235 0.1454 O.3 1 noname -0.2963 12 C9 -1.7907 -1.1689 -0.5949 C.2 1 noname 0.0038 13 C10 -1.2997 -1.4993 1.7903 C.3 1 noname -0.0489 14 O4 1.1577 -4.6339 -0.8431 O.3 1 noname -0.3818 15 C11 -1.5708 1.3133 -0.3359 C.2 1 noname 0.1110 16 C12 -2.1433 0.1180 -0.9816 C.2 1 noname 0.0570 17 C13 -2.5934 -2.2741 -1.2277 C.3 1 noname 0.0909 18 C14 1.3949 -5.2645 -2.0931 C.3 1 noname 0.0357 19 O5 -2.1897 2.3828 -0.1471 O.2 1 noname -0.2837 20 C15 -2.9084 0.4323 -2.2210 C.3 1 noname 0.0007 21 O6 -2.4236 -3.6245 -0.7912 O.3 1 noname -0.2023 22 C16 -2.6357 -2.0901 -2.7684 C.3 1 noname -0.0092 23 C17 -3.4687 -0.7874 -2.9673 C.3 1 noname 0.0359 24 C18 -4.1389 1.3260 -2.3239 C.3 1 noname -0.0383 25 C19 -3.1832 -4.1096 0.2139 C.2 1 noname 0.1405 26 C20 -3.7099 -0.1209 -4.3180 C.2 1 noname 0.1373 27 C21 -4.8216 -1.0034 -2.2862 C.3 1 noname -0.0520 28 C22 -4.4210 1.1769 -3.8431 C.3 1 noname 0.0073 29 O7 -3.0347 -5.2906 0.5956 O.2 1 noname -0.2548 30 C23 -4.1783 -3.2549 0.8549 C.3 1 noname 0.0221 31 O8 -3.4201 -0.5064 -5.4712 O.2 1 noname -0.2970 32 H1 -0.2792 -3.4208 0.8719 H 1 noname 0.0647 33 H2 3.0169 1.6085 0.5202 H 1 noname 0.0909 34 H3 -0.4166 -3.5924 -1.5176 H 1 noname 0.0594 35 H4 1.2870 -2.7833 -1.6025 H 1 noname 0.0594 36 H5 -1.4249 -2.5469 2.0640 H 1 noname 0.0244 37 H6 -0.6541 -1.0082 2.5184 H 1 noname 0.0244 38 H7 -2.2727 -1.0082 1.7780 H 1 noname 0.0244 39 H8 -3.5640 -2.2104 -0.7357 H 1 noname 0.0658 40 H9 1.3705 -6.3466 -1.9646 H 1 noname 0.0529 41 H10 0.6238 -4.9655 -2.8030 H 1 noname 0.0529 42 H11 2.3725 -4.9655 -2.4712 H 1 noname 0.0529 43 H12 -2.0285 0.9816 -2.5558 H 1 noname 0.0364 44 H13 -1.6191 -1.8958 -3.1104 H 1 noname 0.0307 45 H14 -3.2029 -2.9204 -3.1892 H 1 noname 0.0307 46 H15 -4.9522 0.8670 -1.7617 H 1 noname 0.0277 47 H16 -3.8431 2.3537 -2.1135 H 1 noname 0.0277 48 H17 -4.6911 -0.9825 -1.2043 H 1 noname 0.0241 49 H18 -5.5091 -0.2119 -2.5846 H 1 noname 0.0241 50 H19 -5.2284 -1.9696 -2.5846 H 1 noname 0.0241 51 H20 -5.4933 1.0192 -3.9586 H 1 noname 0.0346 52 H21 -3.9360 2.0140 -4.3453 H 1 noname 0.0346 53 H22 -4.0836 -3.3362 1.9378 H 1 noname 0.0336 54 H23 -4.0171 -2.2200 0.5528 H 1 noname 0.0336 55 H24 -5.1769 -3.5703 0.5528 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 2 7 8 5 1 8 5 9 1 9 6 10 2 10 6 8 1 11 7 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 11 1 17 12 16 2 18 17 12 1 19 14 18 1 20 15 19 2 21 15 16 1 22 20 16 1 23 17 21 1 24 17 22 1 25 23 20 1 26 20 24 1 27 21 25 1 28 22 23 1 29 23 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 25 30 1 34 26 31 2 35 26 28 1 36 5 32 1 37 7 33 1 38 9 34 1 39 9 35 1 40 13 36 1 41 13 37 1 42 13 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 18 42 1 47 20 43 1 48 22 44 1 49 22 45 1 50 24 46 1 51 24 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 30 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1