@MOLECULE 102514676 41 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1032 -2.1802 2.1239 O.3 1 noname -0.2096 2 O2 2.2155 -2.2896 1.3535 O.3 1 noname -0.2096 3 O3 -1.4838 0.5210 0.0798 O.3 1 noname -0.2096 4 O4 -2.5193 -3.5487 3.2169 O.2 1 noname -0.2617 5 O5 3.9669 -3.5095 2.0726 O.2 1 noname -0.2617 6 O6 -3.1831 1.9227 -0.3892 O.2 1 noname -0.2617 7 C1 0.3764 -0.8475 0.7673 C.3 1 noname 0.0422 8 C2 1.2959 0.3751 0.7946 C.3 1 noname -0.0437 9 C3 -0.7296 -0.6309 -0.2675 C.3 1 noname 0.0668 10 C4 1.1891 -2.0886 0.3931 C.3 1 noname 0.0668 11 C5 -0.2499 -1.0455 2.1492 C.3 1 noname 0.0668 12 C6 1.9221 0.5731 -0.5873 C.3 1 noname -0.0646 13 C7 -2.5192 0.9087 -0.6949 C.2 1 noname 0.0911 14 C8 3.0633 -3.3325 1.2272 C.2 1 noname 0.0911 15 C9 -1.7681 -2.5498 3.2392 C.2 1 noname 0.0911 16 C10 2.9344 -4.1907 0.1800 C.2 1 noname 0.0431 17 C11 -2.8398 0.1962 -1.8081 C.2 1 noname 0.0431 18 C12 -1.6205 -1.8354 4.3870 C.2 1 noname 0.0431 19 C13 -2.2754 -2.1995 5.4858 C.2 1 noname -0.0408 20 C14 3.7696 -5.2182 0.0555 C.2 1 noname -0.0408 21 C15 -3.8598 0.5782 -2.5713 C.2 1 noname -0.0408 22 H1 0.7169 1.2593 1.0612 H 1 noname 0.0272 23 H2 2.0837 0.2208 1.5318 H 1 noname 0.0272 24 H3 0.5340 -2.9596 0.3737 H 1 noname 0.0580 25 H4 1.6352 -1.9475 -0.5914 H 1 noname 0.0580 26 H5 -0.8289 -0.1613 2.4158 H 1 noname 0.0580 27 H6 0.5380 -1.1998 2.8864 H 1 noname 0.0580 28 H7 -1.3846 -1.5019 -0.2869 H 1 noname 0.0580 29 H8 -0.2834 -0.4898 -1.2520 H 1 noname 0.0580 30 H9 2.5772 1.4441 -0.5679 H 1 noname 0.0231 31 H10 1.1342 0.7274 -1.3245 H 1 noname 0.0231 32 H11 2.5011 -0.3110 -0.8539 H 1 noname 0.0231 33 H12 2.2188 -4.0506 -0.4896 H 1 noname 0.0680 34 H13 -1.0255 -1.0443 4.4046 H 1 noname 0.0680 35 H14 -2.3139 -0.6069 -2.0502 H 1 noname 0.0680 36 H15 3.6757 -5.8429 -0.7067 H 1 noname 0.0540 37 H16 4.4852 -5.3583 0.7251 H 1 noname 0.0540 38 H17 -2.1680 -1.6795 6.3213 H 1 noname 0.0540 39 H18 -2.8704 -2.9906 5.4681 H 1 noname 0.0540 40 H19 -4.0931 0.0595 -3.3816 H 1 noname 0.0540 41 H20 -4.3856 1.3813 -2.3292 H 1 noname 0.0540 @BOND 1 1 11 1 2 1 15 1 3 2 10 1 4 2 14 1 5 3 9 1 6 3 13 1 7 4 15 2 8 5 14 2 9 6 13 2 10 7 8 1 11 7 9 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 22 1 16 8 23 1 17 9 28 1 18 9 29 1 19 10 24 1 20 10 25 1 21 11 26 1 22 11 27 1 23 12 30 1 24 12 31 1 25 12 32 1 26 13 17 1 27 14 16 1 28 15 18 1 29 16 20 2 30 16 33 1 31 17 21 2 32 17 35 1 33 18 19 2 34 18 34 1 35 19 38 1 36 19 39 1 37 20 36 1 38 20 37 1 39 21 40 1 40 21 41 1 @SUBSTRUCTURE 1 noname 1