@MOLECULE 117587662 40 39 1 SMALL USER_CHARGES @ATOM 1 O1 4.2753 -1.8323 0.8366 O.3 1 noname -0.2890 2 O2 7.2720 -3.1239 -0.7927 O.3 1 noname -0.3882 3 O3 7.2926 -4.6129 1.5966 O.3 1 noname -0.3935 4 C1 6.4206 -2.7845 0.2918 C.3 1 noname 0.1009 5 C2 5.1267 -2.1717 -0.2480 C.3 1 noname 0.0808 6 C3 6.0917 -4.0441 1.0956 C.3 1 noname 0.0715 7 C4 3.1590 -1.3036 0.3709 C.2 1 noname -0.0423 8 C5 -8.3956 -1.4820 -0.6928 C.3 1 noname -0.0376 9 C6 -7.1863 -2.0547 -0.1883 C.2 1 noname -0.0780 10 C7 -9.3130 -1.1163 0.4758 C.3 1 noname -0.0619 11 C8 1.9897 -1.8800 0.6344 C.2 1 noname -0.0316 12 C9 -6.0170 -1.4783 -0.4518 C.2 1 noname -0.0705 13 C10 0.8650 -1.3473 0.1652 C.2 1 noname -0.0507 14 C11 -4.8923 -2.0110 0.0174 C.2 1 noname -0.0646 15 C12 -0.3043 -1.9237 0.4287 C.2 1 noname -0.0601 16 C13 -3.7230 -1.4347 -0.2462 C.2 1 noname -0.0626 17 C14 -1.4290 -1.3910 -0.0405 C.2 1 noname -0.0620 18 C15 -2.5983 -1.9673 0.2231 C.2 1 noname -0.0622 19 H1 6.9230 -2.0631 0.9362 H 1 noname 0.0649 20 H2 4.6243 -2.8931 -0.8924 H 1 noname 0.0599 21 H3 5.3610 -1.2743 -0.8206 H 1 noname 0.0599 22 H4 5.4382 -3.7836 1.9281 H 1 noname 0.0591 23 H5 5.5893 -4.7655 0.4512 H 1 noname 0.0591 24 H6 7.4826 -2.3171 -1.3076 H 1 noname 0.2106 25 H7 -8.8980 -2.2033 -1.3372 H 1 noname 0.0307 26 H8 -8.1613 -0.5846 -1.2654 H 1 noname 0.0307 27 H9 3.1922 -0.4781 -0.1745 H 1 noname 0.0895 28 H10 7.0819 -5.4197 2.1114 H 1 noname 0.2101 29 H11 -7.2195 -2.8802 0.3571 H 1 noname 0.0575 30 H12 -10.2347 -0.6797 0.0912 H 1 noname 0.0233 31 H13 -9.5473 -2.0137 1.0484 H 1 noname 0.0233 32 H14 -8.8105 -0.3949 1.1202 H 1 noname 0.0233 33 H15 1.9565 -2.7055 1.1799 H 1 noname 0.0643 34 H16 -5.9838 -0.6528 -0.9973 H 1 noname 0.0619 35 H17 0.8982 -0.5218 -0.3802 H 1 noname 0.0623 36 H18 -4.9255 -2.8366 0.5628 H 1 noname 0.0622 37 H19 -0.3375 -2.7492 0.9742 H 1 noname 0.0622 38 H20 -3.6898 -0.6091 -0.7916 H 1 noname 0.0622 39 H21 -1.3958 -0.5655 -0.5859 H 1 noname 0.0622 40 H22 -2.6315 -2.7929 0.7685 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 7 1 3 4 2 1 4 2 24 1 5 3 6 1 6 3 28 1 7 4 5 1 8 4 6 1 9 4 19 1 10 5 20 1 11 5 21 1 12 6 22 1 13 6 23 1 14 7 11 2 15 7 27 1 16 8 9 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 12 2 21 9 29 1 22 10 30 1 23 10 31 1 24 10 32 1 25 11 13 1 26 11 33 1 27 12 14 1 28 12 34 1 29 13 15 2 30 13 35 1 31 14 16 2 32 14 36 1 33 15 17 1 34 15 37 1 35 16 18 1 36 16 38 1 37 17 18 2 38 17 39 1 39 18 40 1 @SUBSTRUCTURE 1 noname 1