@MOLECULE DB07348 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0259 1.6021 -5.8049 O.2 1 noname -0.2608 2 C1 -2.5165 1.1178 -4.7622 C.2 1 noname 0.0953 3 O2 -3.9190 1.1978 -4.4938 O.3 1 noname -0.2075 4 C2 -1.6904 0.4559 -3.7818 C.2 1 noname 0.0580 5 C3 -4.1645 2.5260 -4.0367 C.3 1 noname 0.0648 6 C4 -0.8811 1.1933 -3.0039 C.2 1 noname -0.0110 7 C5 -4.5133 2.4546 -2.5553 C.3 1 noname -0.0260 8 C6 -5.3427 3.1218 -4.8099 C.3 1 noname -0.0380 9 C7 0.1331 0.5585 -2.1963 C.3 1 noname 0.0762 10 C8 -3.5602 3.2411 -1.6452 C.3 1 noname -0.0473 11 O3 1.3602 0.9505 -2.8127 O.3 1 noname -0.3886 12 C9 0.1389 0.8012 -0.6610 C.3 1 noname -0.0028 13 C10 -3.7686 2.6693 -0.2280 C.3 1 noname -0.0349 14 C11 -1.0810 0.1809 0.0418 C.3 1 noname -0.0152 15 C12 1.3312 0.1663 0.0727 C.3 1 noname -0.0208 16 C13 -2.9546 1.4877 -0.2486 C.2 1 noname -0.0870 17 C14 -1.8770 1.2693 0.4912 C.2 1 noname -0.0860 18 C15 -0.6065 -0.7059 1.1987 C.3 1 noname -0.0203 19 C16 0.8274 -1.0629 0.8272 C.3 1 noname 0.0551 20 O4 1.6450 -1.3232 1.9647 O.3 1 noname -0.3929 21 H1 -1.6773 -0.6228 -3.6257 H 1 noname 0.0684 22 H2 -3.2536 3.0974 -4.2152 H 1 noname 0.0606 23 H3 -1.0422 2.2711 -3.0271 H 1 noname 0.0605 24 H4 -5.4852 2.9386 -2.4591 H 1 noname 0.0293 25 H5 -4.3960 1.4074 -2.2765 H 1 noname 0.0293 26 H6 -6.0859 3.4977 -4.1067 H 1 noname 0.0257 27 H7 -4.9891 3.9403 -5.4369 H 1 noname 0.0257 28 H8 -5.7924 2.3519 -5.4369 H 1 noname 0.0257 29 H9 -0.0512 -0.5117 -2.2904 H 1 noname 0.0648 30 H10 -2.5421 3.0014 -1.9518 H 1 noname 0.0270 31 H11 -3.8969 4.2778 -1.6360 H 1 noname 0.0270 32 H12 2.0073 1.1572 -2.1343 H 1 noname 0.2108 33 H13 0.1632 1.8885 -0.5892 H 1 noname 0.0339 34 H14 -3.3305 3.3493 0.5027 H 1 noname 0.0309 35 H15 -4.8036 2.3453 -0.1190 H 1 noname 0.0309 36 H16 -1.7268 -0.4100 -0.6077 H 1 noname 0.0350 37 H17 2.0245 -0.1905 -0.6890 H 1 noname 0.0297 38 H18 1.6666 0.8835 0.8219 H 1 noname 0.0297 39 H19 -3.1836 0.6513 -0.9089 H 1 noname 0.0572 40 H20 -1.6724 1.9015 1.3552 H 1 noname 0.0575 41 H21 -0.5752 -0.0948 2.1008 H 1 noname 0.0299 42 H22 -1.1939 -1.6239 1.1824 H 1 noname 0.0299 43 H23 0.9077 -2.0078 0.2897 H 1 noname 0.0600 44 H24 1.7322 -2.2715 2.0859 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 12 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 16 17 2 20 18 19 1 21 19 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 44 1 @SUBSTRUCTURE 1 noname 1