@MOLECULE 86278341 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3258 2.3481 -0.2068 O.3 1 noname -0.2540 2 O2 1.9424 2.3575 -0.0801 O.3 1 noname -0.3545 3 O3 2.9482 0.4140 1.7796 O.3 1 noname -0.2070 4 O4 -3.8585 -0.5256 2.9091 O.3 1 noname -0.2880 5 O5 3.7201 0.6711 3.8797 O.2 1 noname -0.2584 6 C1 0.6511 0.4451 1.0120 C.3 1 noname 0.0622 7 C2 0.8229 1.4845 -0.1465 C.3 1 noname 0.1720 8 C3 -0.7564 0.6659 1.3217 C.2 1 noname -0.0177 9 C4 -1.2550 1.7485 0.5725 C.2 1 noname -0.0059 10 C5 1.6066 0.5614 2.2208 C.3 1 noname 0.0686 11 C6 -1.6143 -0.1275 2.1440 C.2 1 noname -0.0163 12 C7 -2.6174 2.1263 0.6208 C.2 1 noname -0.0227 13 C8 -3.5000 1.3235 1.4257 C.2 1 noname -0.0189 14 C9 -3.0050 0.2141 2.1696 C.2 1 noname -0.0172 15 C10 -4.9219 1.6505 1.4805 C.3 1 noname 0.0110 16 C11 1.9692 3.1816 -1.2361 C.3 1 noname 0.0388 17 C12 3.9622 0.4801 2.6683 C.2 1 noname 0.0873 18 C13 5.2755 0.3358 2.2364 C.2 1 noname -0.0033 19 C14 6.3195 0.4039 3.1515 C.2 1 noname -0.0060 20 C15 5.5447 0.1234 0.8894 C.2 1 noname -0.0060 21 C16 7.6328 0.2596 2.7196 C.2 1 noname -0.0428 22 C17 6.8580 -0.0209 0.4574 C.2 1 noname -0.0428 23 C18 7.9020 0.0472 1.3725 C.2 1 noname -0.0356 24 H1 0.7300 -0.5682 0.6247 H 1 noname 0.0430 25 H2 0.9193 0.9450 -1.0980 H 1 noname 0.0933 26 H3 1.3741 -0.2201 2.9442 H 1 noname 0.0581 27 H4 1.4832 1.5380 2.6888 H 1 noname 0.0581 28 H5 -1.2503 -0.9072 2.6917 H 1 noname 0.0654 29 H6 -2.9609 2.9365 0.1051 H 1 noname 0.0653 30 H7 -5.3468 1.5930 0.4784 H 1 noname 0.0280 31 H8 -5.4327 0.9424 2.1330 H 1 noname 0.0280 32 H9 -5.0476 2.6603 1.8711 H 1 noname 0.0280 33 H10 2.8278 3.8512 -1.1852 H 1 noname 0.0530 34 H11 1.0525 3.7694 -1.2847 H 1 noname 0.0530 35 H12 2.0478 2.5570 -2.1259 H 1 noname 0.0530 36 H13 -3.3649 -1.2448 3.3558 H 1 noname 0.2182 37 H14 6.1220 0.5598 4.1400 H 1 noname 0.0631 38 H15 4.7786 0.0735 0.2179 H 1 noname 0.0631 39 H16 8.3989 0.3096 3.3911 H 1 noname 0.0622 40 H17 7.0556 -0.1767 -0.5310 H 1 noname 0.0622 41 H18 8.8657 -0.0586 1.0556 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 9 1 3 7 2 1 4 2 16 1 5 3 10 1 6 3 17 1 7 4 14 1 8 4 36 1 9 5 17 2 10 6 7 1 11 6 8 1 12 6 10 1 13 6 24 1 14 7 25 1 15 8 9 2 16 8 11 1 17 9 12 1 18 10 26 1 19 10 27 1 20 11 14 2 21 11 28 1 22 12 13 2 23 12 29 1 24 13 14 1 25 13 15 1 26 15 30 1 27 15 31 1 28 15 32 1 29 16 33 1 30 16 34 1 31 16 35 1 32 17 18 1 33 18 19 2 34 18 20 1 35 19 21 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 23 2 40 21 39 1 41 22 23 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1