@MOLECULE 117587659 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7055 -4.1594 -0.4477 O.3 1 noname -0.2659 2 O2 -0.3365 -0.4757 -0.3581 O.3 1 noname -0.2679 3 O3 -4.1306 0.4856 -2.9526 O.3 1 noname -0.2657 4 O4 -2.1833 -3.9310 -3.3216 O.3 1 noname -0.2808 5 O5 2.2682 -7.6853 1.0147 O.3 1 noname -0.2848 6 C1 1.0471 -2.5514 -0.7836 C.3 1 noname 0.0548 7 C2 -0.2077 -3.2167 -1.4224 C.3 1 noname 0.1035 8 C3 -1.2709 -2.2732 -1.8369 C.2 1 noname 0.0016 9 C4 0.6519 -1.3956 0.1844 C.3 1 noname 0.0632 10 C5 1.5327 -3.7701 -0.1516 C.2 1 noname -0.0335 11 C6 -1.2817 -0.9615 -1.2562 C.2 1 noname 0.0272 12 C7 -2.2969 -0.0820 -1.7065 C.2 1 noname -0.0052 13 C8 0.4601 -4.6768 -0.0172 C.2 1 noname 0.0125 14 C9 -2.5132 1.3362 -1.4388 C.3 1 noname 0.0450 15 C10 -3.4795 1.7070 -2.5735 C.3 1 noname 0.0890 16 C11 -3.2535 -0.5023 -2.6410 C.2 1 noname 0.0161 17 C12 -2.2362 -2.6860 -2.8024 C.2 1 noname 0.0214 18 C13 -3.2448 -1.7928 -3.2133 C.2 1 noname -0.0114 19 C14 2.8775 -4.1399 0.1199 C.2 1 noname -0.0386 20 C15 0.6672 -6.0117 0.4027 C.2 1 noname -0.0019 21 C16 -2.7541 2.3708 -3.7874 C.2 1 noname -0.0672 22 C17 3.1011 -5.4897 0.5029 C.2 1 noname -0.0423 23 C18 2.0128 -6.4124 0.6447 C.2 1 noname 0.0049 24 C19 -3.5026 2.7598 -4.9422 C.3 1 noname -0.0416 25 C20 -1.4404 2.5742 -3.7469 C.2 1 noname -0.0813 26 H1 1.7415 -2.2022 -1.5563 H 1 noname 0.0407 27 H2 0.1437 -3.7585 -2.3211 H 1 noname 0.0669 28 H3 0.2825 -1.8155 1.1200 H 1 noname 0.0579 29 H4 1.5446 -0.8420 0.4753 H 1 noname 0.0579 30 H5 -3.0177 1.4520 -0.4796 H 1 noname 0.0348 31 H6 -1.5944 1.9205 -1.3898 H 1 noname 0.0348 32 H7 -4.2225 2.3968 -2.1969 H 1 noname 0.0660 33 H8 -3.9453 -2.0691 -3.9013 H 1 noname 0.0677 34 H9 3.6433 -3.4705 0.0437 H 1 noname 0.0627 35 H10 -0.1119 -6.6583 0.5267 H 1 noname 0.0677 36 H11 4.0537 -5.8083 0.6802 H 1 noname 0.0650 37 H12 -2.9138 -4.0483 -3.9642 H 1 noname 0.2182 38 H13 -3.9881 1.8839 -5.3724 H 1 noname 0.0277 39 H14 -4.2589 3.4905 -4.6557 H 1 noname 0.0277 40 H15 -2.8312 3.2015 -5.6785 H 1 noname 0.0277 41 H16 -0.9222 2.3049 -2.9475 H 1 noname 0.0538 42 H17 -0.9806 2.9949 -4.5162 H 1 noname 0.0538 43 H18 1.4270 -8.1854 1.0667 H 1 noname 0.2181 @BOND 1 1 7 1 2 1 13 1 3 2 9 1 4 2 11 1 5 3 15 1 6 3 16 1 7 4 17 1 8 4 37 1 9 5 23 1 10 5 43 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 26 1 15 7 8 1 16 7 27 1 17 8 11 2 18 8 17 1 19 9 28 1 20 9 29 1 21 10 13 2 22 10 19 1 23 11 12 1 24 12 14 1 25 12 16 2 26 13 20 1 27 14 15 1 28 14 30 1 29 14 31 1 30 15 21 1 31 15 32 1 32 16 18 1 33 17 18 2 34 18 33 1 35 19 22 2 36 19 34 1 37 20 23 2 38 20 35 1 39 21 24 1 40 21 25 2 41 22 23 1 42 22 36 1 43 24 38 1 44 24 39 1 45 24 40 1 46 25 41 1 47 25 42 1 @SUBSTRUCTURE 1 noname 1