# MOL2 TOPOLOGY BY PRODRG # WARNING: THIS FILE IS BUILT FROM A GROMOS TOPOLOGY # AND MAY NEED FURTHER OPTIMISATION (E.G. AROMATICITY @MOLECULE DEX 57 60 1 SMALL USER_CHARGES PRODRG MOLECULE @ATOM 1 C18 30.065 5.031 14.989 C.3 1 DEX 0.027 2 C13 29.626 6.477 14.767 C.3 1 DEX 0.162 3 C12 28.728 6.570 13.534 C.3 1 DEX 0.065 4 C11 29.493 6.326 12.237 C.3 1 DEX 0.127 5 O2 29.706 4.924 12.158 O.3 1 DEX -0.188 6 HAA 30.207 4.709 11.320 H 1 DEX 0.049 7 C9 30.826 7.061 12.102 C.3 1 DEX 0.162 8 F1 30.406 8.341 11.891 F.3 1 DEX -0.211 9 C10 31.665 6.714 10.871 C.3 1 DEX 0.164 10 C19 32.183 5.278 10.861 C.3 1 DEX 0.028 11 C1 30.815 6.838 9.638 C.2 1 DEX -0.005 12 C2 31.079 7.573 8.564 C.2 1 DEX -0.005 13 C3 32.350 8.367 8.549 C.2 1 DEX 0.135 14 O1 32.690 8.985 7.543 O.2 1 DEX -0.701 15 C4 33.192 8.384 9.790 C.2 1 DEX -0.005 16 C5 32.860 7.626 10.832 C.2 1 DEX -0.018 17 C6 33.745 7.708 12.040 C.3 1 DEX 0.065 18 C7 32.899 8.024 13.270 C.3 1 DEX 0.064 19 C8 31.654 7.150 13.384 C.3 1 DEX 0.127 20 C14 30.783 7.462 14.598 C.3 1 DEX 0.127 21 C15 31.393 7.632 15.986 C.3 1 DEX 0.064 22 C16 30.203 7.463 16.926 C.3 1 DEX 0.128 23 C22 30.004 8.708 17.784 C.3 1 DEX 0.027 24 C17 29.023 7.053 16.048 C.3 1 DEX 0.162 25 O3 28.301 8.239 15.748 O.3 1 DEX -0.188 26 HAB 28.903 8.887 15.282 H 1 DEX 0.049 27 C20 28.053 6.117 16.752 C.2 1 DEX 0.365 28 O4 28.471 5.155 17.393 O.2 1 DEX -0.701 29 C21 26.546 6.302 16.691 C.3 1 DEX 0.064 30 O5 25.930 5.111 16.225 O.3 1 DEX -0.188 31 HAC 24.939 5.240 16.188 H 1 DEX 0.049 32 H001 30.457 4.668 14.144 H 1 DEX 0.000 33 H002 30.752 4.998 15.715 H 1 DEX 0.000 34 H003 29.274 4.479 15.253 H 1 DEX 0.000 35 H004 28.323 7.483 13.500 H 1 DEX 0.000 36 H005 28.003 5.886 13.613 H 1 DEX 0.000 37 H006 28.941 6.693 11.488 H 1 DEX 0.000 38 H007 31.410 4.644 10.886 H 1 DEX 0.000 39 H008 32.715 5.121 10.029 H 1 DEX 0.000 40 H009 32.764 5.127 11.661 H 1 DEX 0.000 41 H010 29.964 6.314 9.625 H 1 DEX 0.000 42 H011 30.448 7.596 7.788 H 1 DEX 0.000 43 H012 34.004 8.966 9.834 H 1 DEX 0.000 44 H013 34.423 8.431 11.908 H 1 DEX 0.000 45 H014 34.211 6.833 12.172 H 1 DEX 0.000 46 H015 32.612 8.981 13.221 H 1 DEX 0.000 47 H016 33.460 7.885 14.086 H 1 DEX 0.000 48 H017 32.030 6.236 13.534 H 1 DEX 0.000 49 H018 30.516 8.384 14.317 H 1 DEX 0.000 50 H019 31.802 8.539 16.087 H 1 DEX 0.000 51 H020 32.086 6.932 16.159 H 1 DEX 0.000 52 H021 30.337 6.746 17.610 H 1 DEX 0.000 53 H022 30.833 8.884 18.315 H 1 DEX 0.000 54 H023 29.814 9.493 17.194 H 1 DEX 0.000 55 H024 29.234 8.565 18.406 H 1 DEX 0.000 56 H025 26.329 7.053 16.067 H 1 DEX 0.000 57 H026 26.202 6.517 17.605 H 1 DEX 0.000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 2 24 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 8 1 10 7 9 1 11 7 19 1 12 9 10 1 13 9 11 1 14 9 16 1 15 11 12 2 16 12 13 1 17 13 14 2 18 13 15 1 19 15 16 2 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 22 24 1 28 24 25 1 29 24 27 1 30 25 26 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 1 32 1 36 1 33 1 37 1 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 23 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 DEX 1