@MOLECULE DB01160 59 59 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2009 -4.6465 1.6517 O.2 1 noname -0.2559 2 C1 -7.1428 -4.1982 2.1435 C.2 1 noname 0.1348 3 O2 -6.9758 -4.1798 3.4830 O.3 1 noname -0.2189 4 C2 -6.0874 -3.6946 1.2693 C.3 1 noname 0.0337 5 C3 -4.9108 -3.2086 2.1180 C.3 1 noname -0.0405 6 C4 -3.8049 -2.6809 1.2019 C.3 1 noname -0.0345 7 C5 -2.7051 -2.2266 1.9952 C.2 1 noname -0.0883 8 C6 -1.6238 -1.7233 1.4066 C.2 1 noname -0.0882 9 C7 -1.5609 -1.6364 -0.0193 C.3 1 noname -0.0291 10 C8 -0.2229 -1.0267 -0.4338 C.3 1 noname -0.0029 11 C9 -0.1135 -0.9156 -1.9443 C.3 1 noname 0.0086 12 C10 0.9891 -1.8846 -0.0794 C.3 1 noname 0.0604 13 C11 -0.9152 0.1768 -2.4013 C.2 1 noname -0.0729 14 C12 1.3702 -0.5615 -2.1013 C.3 1 noname 0.0632 15 O3 0.7324 -3.2356 -0.4334 O.3 1 noname -0.3926 16 C13 2.0953 -1.3200 -0.9826 C.3 1 noname 0.0001 17 C14 -1.9091 -0.0405 -3.2580 C.2 1 noname -0.0668 18 O4 1.8354 -1.0195 -3.3623 O.3 1 noname -0.3923 19 C15 -2.7108 1.0519 -3.7150 C.3 1 noname 0.0722 20 O5 -4.0657 0.8282 -3.3538 O.3 1 noname -0.3889 21 C16 -2.2189 2.3498 -3.0713 C.3 1 noname -0.0233 22 C17 -3.0767 3.5186 -3.5602 C.3 1 noname -0.0505 23 C18 -2.5849 4.8165 -2.9164 C.3 1 noname -0.0534 24 C19 -3.4426 5.9853 -3.4054 C.3 1 noname -0.0561 25 C20 -2.9508 7.2832 -2.7616 C.3 1 noname -0.0654 26 H1 -6.9347 -5.0804 3.8128 H 1 noname 0.2213 27 H2 -5.7437 -4.5515 0.6900 H 1 noname 0.0372 28 H3 -6.5077 -2.8266 0.7614 H 1 noname 0.0372 29 H4 -5.2710 -2.3590 2.6982 H 1 noname 0.0275 30 H5 -4.5070 -4.0840 2.6267 H 1 noname 0.0275 31 H6 -3.4209 -3.5199 0.6217 H 1 noname 0.0310 32 H7 -4.1849 -1.7949 0.6932 H 1 noname 0.0310 33 H8 -2.6906 -2.2653 3.0844 H 1 noname 0.0572 34 H9 -0.8210 -1.3951 2.0668 H 1 noname 0.0572 35 H10 -1.5854 -2.6656 -0.3775 H 1 noname 0.0313 36 H11 -2.3494 -0.9406 -0.3061 H 1 noname 0.0313 37 H12 -0.2113 -0.0703 0.0890 H 1 noname 0.0339 38 H13 -0.4790 -1.7682 -2.5168 H 1 noname 0.0376 39 H14 1.2279 -1.9317 0.9831 H 1 noname 0.0604 40 H15 -0.7637 1.2092 -2.0863 H 1 noname 0.0577 41 H16 1.5704 0.5099 -2.1111 H 1 noname 0.0607 42 H17 0.6325 -3.7617 0.3634 H 1 noname 0.2104 43 H18 2.6559 -0.5893 -0.3996 H 1 noname 0.0319 44 H19 2.6113 -2.1648 -1.4390 H 1 noname 0.0319 45 H20 -2.0606 -1.0729 -3.5731 H 1 noname 0.0599 46 H21 1.8392 -1.9794 -3.3726 H 1 noname 0.2104 47 H22 -2.6651 1.0654 -4.8040 H 1 noname 0.0645 48 H23 -4.1439 0.8153 -2.3970 H 1 noname 0.2108 49 H24 -2.3958 2.2563 -1.9998 H 1 noname 0.0296 50 H25 -1.2094 2.5229 -3.4439 H 1 noname 0.0296 51 H26 -2.8998 3.6121 -4.6317 H 1 noname 0.0267 52 H27 -4.0863 3.3454 -3.1876 H 1 noname 0.0267 53 H28 -2.7618 4.7230 -1.8450 H 1 noname 0.0266 54 H29 -1.5753 4.9896 -3.2891 H 1 noname 0.0266 55 H30 -3.2657 6.0787 -4.4769 H 1 noname 0.0264 56 H31 -4.4522 5.8121 -3.0328 H 1 noname 0.0264 57 H32 -2.9872 7.1870 -1.6765 H 1 noname 0.0230 58 H33 -1.9251 7.4782 -3.0749 H 1 noname 0.0230 59 H34 -3.5896 8.1089 -3.0749 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 10 9 1 10 10 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 13 17 2 17 14 18 1 18 14 16 1 19 17 19 1 20 19 20 1 21 19 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 10 37 1 38 11 38 1 39 12 39 1 40 13 40 1 41 14 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 17 45 1 46 18 46 1 47 19 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 23 53 1 54 23 54 1 55 24 55 1 56 24 56 1 57 25 57 1 58 25 58 1 59 25 59 1 @SUBSTRUCTURE 1 noname 1