@MOLECULE 119025811 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0095 0.1391 1.9375 O.2 1 noname -0.2941 2 N1 1.7278 -3.4205 1.7642 N.3 1 noname -0.3092 3 C1 -0.9868 -1.2262 0.2944 C.3 1 noname 0.0799 4 C2 -0.3212 -2.5103 0.7935 C.3 1 noname -0.0195 5 C3 -0.2023 -0.6659 -0.8020 C.2 1 noname -0.0471 6 C4 -2.3352 -1.5285 -0.1769 C.2 1 noname -0.0471 7 C5 1.0918 -2.1936 1.2873 C.3 1 noname -0.0008 8 C6 -1.0581 -0.2591 1.3858 C.2 1 noname 0.1432 9 C7 -2.3541 0.2430 1.8328 C.3 1 noname 0.0045 10 C8 -3.2701 -2.0743 0.6950 C.2 1 noname -0.0522 11 C9 -0.1855 0.7079 -1.0134 C.2 1 noname -0.0522 12 C10 0.5278 -1.5061 -1.6345 C.2 1 noname -0.0522 13 C11 -2.6841 -1.2704 -1.4974 C.2 1 noname -0.0522 14 C12 -2.3996 1.7625 1.6600 C.3 1 noname -0.0584 15 C13 3.0781 -3.1179 2.2361 C.3 1 noname -0.0136 16 C14 0.9423 -3.9817 2.8621 C.3 1 noname -0.0136 17 C15 -4.5539 -2.3621 0.2463 C.2 1 noname -0.0592 18 C16 0.5613 1.2414 -2.0572 C.2 1 noname -0.0592 19 C17 -3.9679 -1.5581 -1.9460 C.2 1 noname -0.0592 20 C18 1.2747 -0.9725 -2.6784 C.2 1 noname -0.0592 21 C19 -4.9027 -2.1040 -1.0742 C.2 1 noname -0.0613 22 C20 1.2915 0.4012 -2.8897 C.2 1 noname -0.0613 23 H1 -0.9069 -2.9287 1.6120 H 1 noname 0.0296 24 H2 -0.2680 -3.2323 -0.0214 H 1 noname 0.0296 25 H3 1.0386 -1.4715 2.1021 H 1 noname 0.0430 26 H4 1.6775 -1.7752 0.4687 H 1 noname 0.0430 27 H5 -3.1454 -0.2141 1.2386 H 1 noname 0.0344 28 H6 -2.4980 -0.0076 2.8838 H 1 noname 0.0344 29 H7 -0.7213 1.3244 -0.4025 H 1 noname 0.0625 30 H8 -3.0141 -2.2637 1.6640 H 1 noname 0.0625 31 H9 0.5155 -2.5141 -1.4795 H 1 noname 0.0625 32 H10 -1.9981 -0.8698 -2.1372 H 1 noname 0.0625 33 H11 -3.3672 2.1373 1.9937 H 1 noname 0.0235 34 H12 -2.2557 2.0131 0.6090 H 1 noname 0.0235 35 H13 -1.6083 2.2196 2.2541 H 1 noname 0.0235 36 H14 3.5523 -4.0327 2.5916 H 1 noname 0.0394 37 H15 3.0249 -2.3958 3.0509 H 1 noname 0.0394 38 H16 3.6638 -2.6995 1.4175 H 1 noname 0.0394 39 H17 1.4164 -4.8965 3.2177 H 1 noname 0.0394 40 H18 -0.0644 -4.2074 2.5103 H 1 noname 0.0394 41 H19 0.8891 -3.2597 3.6769 H 1 noname 0.0394 42 H20 -5.2399 -2.7626 0.8861 H 1 noname 0.0622 43 H21 0.5737 2.2495 -2.2123 H 1 noname 0.0622 44 H22 -4.2239 -1.3687 -2.9151 H 1 noname 0.0622 45 H23 1.8105 -1.5891 -3.2893 H 1 noname 0.0622 46 H24 -5.8448 -2.3151 -1.4034 H 1 noname 0.0622 47 H25 1.8396 0.7927 -3.6557 H 1 noname 0.0622 @BOND 1 1 8 2 2 2 7 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 5 1 7 3 6 1 8 3 8 1 9 4 7 1 10 4 23 1 11 4 24 1 12 5 11 2 13 5 12 1 14 6 10 2 15 6 13 1 16 7 25 1 17 7 26 1 18 8 9 1 19 9 14 1 20 9 27 1 21 9 28 1 22 10 17 1 23 10 30 1 24 11 18 1 25 11 29 1 26 12 20 2 27 12 31 1 28 13 19 2 29 13 32 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 36 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 16 41 1 39 17 21 2 40 17 42 1 41 18 22 2 42 18 43 1 43 19 21 1 44 19 44 1 45 20 22 1 46 20 45 1 47 21 46 1 48 22 47 1 @SUBSTRUCTURE 1 noname 1