# MOL2 TOPOLOGY BY PRODRG # WARNING: THIS FILE IS BUILT FROM A GROMOS TOPOLOGY # AND MAY NEED FURTHER OPTIMISATION (E.G. AROMATICITY @MOLECULE ETC 48 51 1 SMALL USER_CHARGES PRODRG MOLECULE @ATOM 1 C22 3.964 -2.179 -8.488 C.3 1 ETC 0.019 2 C21 4.536 -1.041 -7.660 C.3 1 ETC 0.057 3 C11 5.439 -1.587 -6.552 C.3 1 ETC 0.119 4 C12 4.635 -2.491 -5.609 C.3 1 ETC 0.056 5 C13 3.739 -1.667 -4.698 C.ar 1 ETC -0.027 6 C18 2.484 -2.145 -4.330 C.ar 1 ETC -0.048 7 C17 1.716 -1.392 -3.443 C.ar 1 ETC 0.129 8 O25 0.476 -1.846 -3.099 O.3 1 ETC -0.195 9 HAA 0.051 -1.204 -2.461 H 1 ETC 0.041 10 C16 2.158 -0.186 -2.914 C.ar 1 ETC -0.048 11 C15 3.413 0.293 -3.285 C.ar 1 ETC -0.048 12 C14 4.217 -0.446 -4.189 C.ar 1 ETC -0.027 13 C8 5.507 0.083 -4.682 C.2 1 ETC -0.027 14 C9 6.085 -0.422 -5.791 C.2 1 ETC -0.026 15 C10 7.337 0.114 -6.290 C.ar 1 ETC -0.027 16 C1 7.728 -0.079 -7.641 C.ar 1 ETC -0.048 17 C2 8.977 0.352 -8.065 C.ar 1 ETC -0.048 18 C3 9.820 0.979 -7.153 C.ar 1 ETC 0.127 19 O23 11.057 1.362 -7.566 O.3 1 ETC -0.195 20 HAB 11.543 1.795 -6.807 H 1 ETC 0.041 21 C4 9.454 1.206 -5.824 C.ar 1 ETC -0.048 22 C5 8.193 0.793 -5.404 C.ar 1 ETC -0.027 23 C6 7.731 1.063 -3.985 C.3 1 ETC 0.056 24 C7 6.192 1.249 -3.934 C.3 1 ETC 0.119 25 C20 5.832 2.602 -4.579 C.3 1 ETC 0.056 26 C19 4.362 2.959 -4.356 C.3 1 ETC 0.019 27 H001 3.377 -1.807 -9.207 H 1 ETC 0.000 28 H002 4.711 -2.698 -8.904 H 1 ETC 0.000 29 H003 3.427 -2.783 -7.899 H 1 ETC 0.000 30 H004 3.786 -0.524 -7.248 H 1 ETC 0.000 31 H005 5.070 -0.439 -8.253 H 1 ETC 0.000 32 H006 6.167 -2.140 -6.958 H 1 ETC 0.000 33 H007 5.268 -3.025 -5.049 H 1 ETC 0.000 34 H008 4.068 -3.109 -6.153 H 1 ETC 0.000 35 H009 2.141 -3.011 -4.694 H 1 ETC 0.000 36 H010 1.585 0.330 -2.277 H 1 ETC 0.000 37 H011 3.747 1.159 -2.913 H 1 ETC 0.000 38 H012 7.106 -0.524 -8.285 H 1 ETC 0.000 39 H013 9.267 0.214 -9.012 H 1 ETC 0.000 40 H014 10.083 1.655 -5.189 H 1 ETC 0.000 41 H015 8.173 1.895 -3.649 H 1 ETC 0.000 42 H016 7.987 0.290 -3.404 H 1 ETC 0.000 43 H017 5.872 1.246 -2.986 H 1 ETC 0.000 44 H018 6.007 2.550 -5.562 H 1 ETC 0.000 45 H019 6.404 3.316 -4.175 H 1 ETC 0.000 46 H020 4.163 3.840 -4.786 H 1 ETC 0.000 47 H021 3.782 2.252 -4.761 H 1 ETC 0.000 48 H022 4.178 3.019 -3.375 H 1 ETC 0.000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 14 1 5 4 5 1 6 5 6 ar 7 5 12 ar 8 6 7 ar 9 7 8 1 10 7 10 ar 11 8 9 1 12 10 11 ar 13 11 12 ar 14 12 13 1 15 13 14 2 16 13 24 1 17 14 15 1 18 15 16 ar 19 15 22 ar 20 16 17 ar 21 17 18 ar 22 18 19 1 23 18 21 ar 24 19 20 1 25 21 22 ar 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 1 27 1 31 1 28 1 32 1 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 11 37 1 41 16 38 1 42 17 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 ETC 1