@MOLECULE DB04773 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.4140 1.7921 0.9288 O.2 1 noname -0.2531 2 C1 0.8798 1.3024 -0.1227 C.2 1 noname 0.1422 3 O2 2.2160 1.2020 -0.2865 O.3 1 noname -0.2039 4 C2 -0.0213 0.8389 -1.1738 C.3 1 noname 0.0603 5 C3 3.0798 2.1445 0.3317 C.3 1 noname 0.0738 6 C4 0.7986 0.2888 -2.3426 C.3 1 noname 0.0738 7 C5 4.5322 1.8064 -0.0109 C.3 1 noname 0.0603 8 C6 2.7496 3.5492 -0.1769 C.3 1 noname -0.0375 9 O3 -0.0778 -0.1619 -3.3649 O.3 1 noname -0.2039 10 C7 1.6590 -0.8793 -1.8568 C.3 1 noname -0.0375 11 C8 4.8473 0.4659 0.4744 C.2 1 noname 0.1403 12 C9 -0.0171 0.3871 -4.5967 C.2 1 noname 0.1422 13 O4 5.2084 -0.4209 -0.3292 O.2 1 noname -0.2536 14 O5 4.7487 0.1842 1.7910 O.3 1 noname -0.2089 15 O6 -0.7886 -0.0097 -5.4966 O.2 1 noname -0.2531 16 C10 0.9498 1.4444 -4.8778 C.3 1 noname 0.0594 17 C11 5.0552 -1.1195 2.2630 C.3 1 noname 0.0453 18 C12 0.2091 2.7100 -5.3142 C.3 1 noname 0.0606 19 O7 1.1494 3.7383 -5.5876 O.3 1 noname -0.3927 20 C13 -0.7306 3.1626 -4.1948 C.3 1 noname -0.0384 21 H1 -0.5808 0.0079 -0.7442 H 1 noname 0.0399 22 H2 -0.5480 1.7246 -1.5292 H 1 noname 0.0399 23 H3 2.8918 2.0540 1.4015 H 1 noname 0.0612 24 H4 1.4072 1.0671 -2.8030 H 1 noname 0.0612 25 H5 4.6117 1.7584 -1.0969 H 1 noname 0.0399 26 H6 5.1704 2.4869 0.5527 H 1 noname 0.0399 27 H7 2.5930 4.2153 0.6715 H 1 noname 0.0257 28 H8 3.5767 3.9201 -0.7823 H 1 noname 0.0257 29 H9 1.8439 3.5128 -0.7823 H 1 noname 0.0257 30 H10 1.6698 -0.8940 -0.7669 H 1 noname 0.0257 31 H11 1.2436 -1.8159 -2.2286 H 1 noname 0.0257 32 H12 2.6767 -0.7602 -2.2286 H 1 noname 0.0257 33 H13 1.4412 1.6611 -3.9293 H 1 noname 0.0399 34 H14 1.5360 1.0962 -5.7282 H 1 noname 0.0399 35 H15 5.0554 -1.1206 3.3530 H 1 noname 0.0536 36 H16 4.3063 -1.8230 1.8991 H 1 noname 0.0536 37 H17 6.0390 -1.4157 1.8991 H 1 noname 0.0536 38 H18 -0.3308 2.5532 -6.2481 H 1 noname 0.0602 39 H19 1.4789 4.0986 -4.7610 H 1 noname 0.2104 40 H20 -1.1492 2.2884 -3.6961 H 1 noname 0.0257 41 H21 -0.1743 3.7609 -3.4732 H 1 noname 0.0257 42 H22 -1.5376 3.7609 -4.6176 H 1 noname 0.0257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 9 12 1 12 11 13 2 13 11 14 1 14 12 15 2 15 12 16 1 16 14 17 1 17 16 18 1 18 18 19 1 19 18 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 8 29 1 29 10 30 1 30 10 31 1 31 10 32 1 32 16 33 1 33 16 34 1 34 17 35 1 35 17 36 1 36 17 37 1 37 18 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 20 42 1 @SUBSTRUCTURE 1 noname 1