@MOLECULE DB01222 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.4829 5.2850 0.9292 O.2 1 noname -0.3034 2 C1 3.3256 4.1114 0.5287 C.2 1 noname 0.0640 3 C2 2.8965 3.7866 -0.8215 C.2 1 noname 0.0214 4 C3 3.5553 2.9511 1.3707 C.2 1 noname 0.0163 5 C4 2.6997 2.5264 -1.2649 C.2 1 noname -0.0294 6 C5 3.3709 1.6890 0.9342 C.2 1 noname -0.0395 7 C6 2.9189 1.3185 -0.4112 C.3 1 noname 0.0127 8 C7 2.3595 2.3975 -2.6729 C.3 1 noname -0.0304 9 C8 4.0440 0.4489 -1.0930 C.3 1 noname 0.0005 10 C9 1.6033 0.5252 -0.1779 C.3 1 noname -0.0519 11 C10 3.4339 1.5829 -3.4342 C.3 1 noname -0.0459 12 C11 4.5529 -0.8804 -0.4512 C.3 1 noname 0.0590 13 C12 4.2318 0.4889 -2.6674 C.3 1 noname -0.0311 14 O2 3.8333 -1.9954 -0.9693 O.3 1 noname -0.3926 15 C13 6.0839 -1.0002 -0.7426 C.3 1 noname -0.0177 16 C14 5.7733 0.6720 -2.7674 C.3 1 noname -0.0268 17 C15 6.6135 -0.5094 -2.1606 C.3 1 noname 0.0122 18 C16 6.5718 1.2514 -3.9515 C.3 1 noname -0.0195 19 C17 7.9519 0.3225 -2.0312 C.3 1 noname 0.1634 20 C18 6.6272 -1.7989 -3.0704 C.3 1 noname -0.0560 21 C19 7.9845 1.2018 -3.3180 C.3 1 noname 0.0979 22 O3 7.8893 1.3562 -0.9941 O.3 1 noname -0.3349 23 C20 9.2643 -0.5033 -1.7682 C.2 1 noname 0.1763 24 O4 8.3389 2.5354 -2.9594 O.3 1 noname -0.3457 25 C21 8.4533 2.5708 -1.5323 C.3 1 noname 0.1593 26 O5 9.3612 -1.2133 -0.7440 O.2 1 noname -0.2770 27 C22 10.3694 -0.4406 -2.7202 C.3 1 noname 0.1049 28 C23 7.6827 3.7755 -0.9886 C.3 1 noname -0.0018 29 O6 10.2094 -1.4572 -3.6987 O.3 1 noname -0.3883 30 C24 7.7837 3.7989 0.5379 C.3 1 noname -0.0513 31 C25 7.0130 5.0037 1.0816 C.3 1 noname -0.0652 32 H1 2.7052 4.5570 -1.5684 H 1 noname 0.0663 33 H2 3.8901 3.0333 2.4047 H 1 noname 0.0660 34 H3 3.5952 0.9421 1.6958 H 1 noname 0.0586 35 H4 1.4346 1.8212 -2.6935 H 1 noname 0.0313 36 H5 2.3773 3.4136 -3.0670 H 1 noname 0.0313 37 H6 4.7625 1.1525 -0.6725 H 1 noname 0.0344 38 H7 1.4278 0.4194 0.8927 H 1 noname 0.0242 39 H8 0.7700 1.0621 -0.6314 H 1 noname 0.0242 40 H9 1.6891 -0.4622 -0.6314 H 1 noname 0.0242 41 H10 2.8772 1.0388 -4.1972 H 1 noname 0.0273 42 H11 4.1818 2.3199 -3.7269 H 1 noname 0.0273 43 H12 4.3310 -0.9499 0.6137 H 1 noname 0.0603 44 H13 3.8357 -0.3925 -3.1717 H 1 noname 0.0310 45 H14 3.4931 -2.5224 -0.2426 H 1 noname 0.2104 46 H15 6.5539 -0.3384 -0.0150 H 1 noname 0.0300 47 H16 6.2852 -2.0711 -0.7151 H 1 noname 0.0300 48 H17 5.6585 1.5981 -2.2042 H 1 noname 0.0313 49 H18 6.5292 0.5505 -4.7851 H 1 noname 0.0297 50 H19 6.2828 2.2920 -4.0991 H 1 noname 0.0297 51 H20 6.6366 -2.6882 -2.4401 H 1 noname 0.0237 52 H21 5.7372 -1.8091 -3.6997 H 1 noname 0.0237 53 H22 7.5171 -1.7901 -3.6997 H 1 noname 0.0237 54 H23 8.7414 0.8522 -4.0201 H 1 noname 0.0640 55 H24 9.5132 2.6039 -1.2797 H 1 noname 0.0922 56 H25 10.2869 0.5088 -3.2493 H 1 noname 0.0647 57 H26 11.2810 -0.6826 -2.1739 H 1 noname 0.0647 58 H27 8.1949 4.6666 -1.3515 H 1 noname 0.0318 59 H28 6.6326 3.6133 -1.2320 H 1 noname 0.0318 60 H29 10.0765 -2.3023 -3.2633 H 1 noname 0.2106 61 H30 7.2715 2.9079 0.9009 H 1 noname 0.0265 62 H31 8.8337 3.9612 0.7813 H 1 noname 0.0265 63 H32 7.0268 4.9821 2.1713 H 1 noname 0.0230 64 H33 7.4813 5.9232 0.7304 H 1 noname 0.0230 65 H34 5.9819 4.9640 0.7304 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 21 24 1 28 22 25 1 29 23 26 2 30 23 27 1 31 24 25 1 32 25 28 1 33 27 29 1 34 28 30 1 35 30 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 18 49 1 54 18 50 1 55 20 51 1 56 20 52 1 57 20 53 1 58 21 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 @SUBSTRUCTURE 1 noname 1