@MOLECULE 91865086 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.3042 -0.7631 0.9945 O.3 1 noname -0.2701 2 O2 4.8746 -0.1778 -1.5517 O.3 1 noname -0.3892 3 N1 4.8433 -3.0147 -1.5159 N.3 1 noname -0.3093 4 C1 4.3734 -4.2996 -2.0312 C.3 1 noname 0.0099 5 C2 3.7003 -2.2241 -1.0623 C.3 1 noname 0.0241 6 C3 4.1921 -0.8794 -0.5229 C.3 1 noname 0.0904 7 C4 5.5696 -5.1270 -2.5059 C.3 1 noname -0.0474 8 C5 3.6380 -5.0556 -0.9228 C.3 1 noname -0.0474 9 C6 3.4207 -4.0609 -3.2044 C.3 1 noname -0.0474 10 C7 2.9959 -0.0520 -0.0482 C.3 1 noname 0.0806 11 C8 1.1936 -0.1008 1.5036 C.2 1 noname 0.0092 12 C9 1.1984 1.0145 2.4304 C.2 1 noname -0.0123 13 C10 2.4112 1.4962 3.0720 C.2 1 noname -0.0387 14 C11 -0.0302 -0.6222 1.0256 C.2 1 noname -0.0277 15 C12 -0.0656 1.6437 2.6633 C.2 1 noname -0.0416 16 C13 -1.2437 0.0068 1.3279 C.2 1 noname -0.0543 17 C14 -1.2637 1.1550 2.1223 C.2 1 noname -0.0695 18 C15 2.4580 2.7343 3.7757 C.2 1 noname -0.0433 19 C16 3.6354 0.7594 3.0331 C.2 1 noname -0.0433 20 C17 3.6591 3.2554 4.2760 C.2 1 noname -0.0563 21 C18 4.8721 1.3887 3.2973 C.2 1 noname -0.0563 22 C19 4.8722 2.6082 3.9986 C.2 1 noname -0.0569 23 H1 5.4797 -3.1742 -0.7322 H 1 noname 0.1228 24 H2 3.0216 -2.0540 -1.8980 H 1 noname 0.0455 25 H3 3.1764 -2.7626 -0.2726 H 1 noname 0.0455 26 H4 4.8709 -1.0495 0.3129 H 1 noname 0.0638 27 H5 5.2192 -6.0850 -2.8902 H 1 noname 0.0249 28 H6 6.0935 -4.5885 -3.2956 H 1 noname 0.0249 29 H7 3.2876 -6.0135 -1.3070 H 1 noname 0.0249 30 H8 2.7858 -4.4661 -0.5846 H 1 noname 0.0249 31 H9 4.3167 -5.2256 -0.0870 H 1 noname 0.0249 32 H10 3.0703 -5.0188 -3.5886 H 1 noname 0.0249 33 H11 2.5685 -3.4714 -2.8662 H 1 noname 0.0249 34 H12 3.9445 -3.5223 -3.9941 H 1 noname 0.0249 35 H13 6.2483 -5.2971 -1.6702 H 1 noname 0.0249 36 H14 2.3172 0.1181 -0.8840 H 1 noname 0.0599 37 H15 3.3463 0.9060 0.3360 H 1 noname 0.0599 38 H16 5.1896 0.6835 -1.2062 H 1 noname 0.2106 39 H17 -0.0197 -1.4788 0.4649 H 1 noname 0.0650 40 H18 -0.1850 2.4784 3.2101 H 1 noname 0.0630 41 H19 -2.1216 -0.3683 0.9437 H 1 noname 0.0623 42 H20 -2.1481 1.6408 2.3085 H 1 noname 0.0622 43 H21 1.6284 3.3020 3.9617 H 1 noname 0.0629 44 H22 3.6724 -0.2335 2.7795 H 1 noname 0.0629 45 H23 3.6374 4.1083 4.8489 H 1 noname 0.0622 46 H24 5.7538 0.9275 3.0312 H 1 noname 0.0622 47 H25 5.7689 2.9927 4.3399 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 11 1 3 6 2 1 4 2 38 1 5 3 4 1 6 3 5 1 7 3 23 1 8 4 7 1 9 4 8 1 10 4 9 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 26 1 16 7 27 1 17 7 28 1 18 7 35 1 19 8 29 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 36 1 26 10 37 1 27 11 12 1 28 11 14 2 29 12 13 1 30 12 15 2 31 13 18 2 32 13 19 1 33 14 16 1 34 14 39 1 35 15 17 1 36 15 40 1 37 16 17 2 38 16 41 1 39 17 42 1 40 18 20 1 41 18 43 1 42 19 21 2 43 19 44 1 44 20 22 2 45 20 45 1 46 21 22 1 47 21 46 1 48 22 47 1 @SUBSTRUCTURE 1 noname 1