@MOLECULE DB01716 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.4522 -0.0493 -3.0668 O.2 1 noname -0.2438 2 C1 -0.3573 0.8258 -2.6907 C.2 1 noname 0.1519 3 O2 -1.6795 0.6596 -2.9067 O.3 1 noname -0.2095 4 C2 0.1517 2.0885 -1.9837 C.3 1 noname 0.1596 5 O3 1.6280 2.0092 -1.8803 O.3 1 noname -0.3556 6 C3 -0.6317 2.1479 -0.6243 C.3 1 noname 0.0146 7 C4 -0.2179 3.2594 -2.8987 C.3 1 noname 0.0039 8 C5 2.2869 2.6291 -0.7468 C.3 1 noname 0.1125 9 C6 0.2469 1.6027 0.5423 C.3 1 noname 0.0825 10 C7 0.4132 3.0881 -4.1704 C.2 1 noname -0.0933 11 C8 1.6862 2.1872 0.6249 C.3 1 noname 0.1073 12 C9 2.1988 4.1512 -0.8755 C.3 1 noname 0.1106 13 O4 -0.4215 1.8145 1.7771 O.3 1 noname -0.3905 14 C10 0.2321 3.9914 -5.1297 C.2 1 noname -0.0979 15 N1 2.5209 1.2682 1.2160 N.2 1 noname -0.2268 16 O5 2.8358 4.5623 -2.0762 O.3 1 noname -0.3874 17 C11 2.8940 4.8052 0.3203 C.3 1 noname 0.1056 18 C12 3.0362 1.5155 2.3557 C.2 1 noname 0.0181 19 O6 2.8122 6.2178 0.2009 O.3 1 noname -0.3878 20 C13 4.3634 4.3801 0.3511 C.3 1 noname 0.0718 21 O7 3.8375 0.6333 2.9232 O.3 1 noname -0.2661 22 C14 2.7461 2.7486 3.0192 C.3 1 noname -0.0002 23 O8 5.0086 4.9871 1.4610 O.3 1 noname -0.3934 24 H1 -2.1366 0.6022 -2.0644 H 1 noname 0.2214 25 H2 -0.8067 3.2023 -0.4107 H 1 noname 0.0329 26 H3 -1.4749 1.4638 -0.7198 H 1 noname 0.0329 27 H4 -1.2890 3.2079 -3.0940 H 1 noname 0.0345 28 H5 0.2161 4.1657 -2.4762 H 1 noname 0.0345 29 H6 3.3154 2.2780 -0.8303 H 1 noname 0.0655 30 H7 0.3335 0.5230 0.4209 H 1 noname 0.0625 31 H8 1.0533 2.2410 -4.4168 H 1 noname 0.0570 32 H9 1.6894 3.0329 1.3125 H 1 noname 0.0607 33 H10 1.1648 4.4839 -0.9656 H 1 noname 0.0656 34 H11 -0.6364 0.9672 2.1741 H 1 noname 0.2105 35 H12 -0.7697 4.3615 -5.3477 H 1 noname 0.0534 36 H13 1.0855 4.3615 -5.6979 H 1 noname 0.0534 37 H14 3.1021 3.7886 -2.5783 H 1 noname 0.2106 38 H15 2.3896 4.5623 1.2556 H 1 noname 0.0652 39 H16 2.7894 6.6121 1.0759 H 1 noname 0.2106 40 H17 4.4008 3.3079 0.5437 H 1 noname 0.0591 41 H18 4.8528 4.7928 -0.5311 H 1 noname 0.0591 42 H19 3.7701 0.7075 3.8779 H 1 noname 0.2195 43 H20 2.7816 2.5978 4.0981 H 1 noname 0.0317 44 H21 3.4842 3.4978 2.7326 H 1 noname 0.0317 45 H22 1.7515 3.0902 2.7326 H 1 noname 0.0317 46 H23 5.3484 4.3057 2.0456 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 11 1 14 10 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 15 18 2 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 20 23 1 24 3 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 12 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 16 37 1 38 17 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 22 43 1 44 22 44 1 45 22 45 1 46 23 46 1 @SUBSTRUCTURE 1 noname 1