# MOL2 TOPOLOGY BY PRODRG # WARNING: THIS FILE IS BUILT FROM A GROMOS TOPOLOGY # AND MAY NEED FURTHER OPTIMISATION (E.G. AROMATICITY @MOLECULE RIT 95 98 1 SMALL USER_CHARGES PRODRG MOLECULE @ATOM 1 C86 4.139 25.131 -2.506 C.3 1 RIT 0.032 2 C85 4.497 24.886 -1.046 C.3 1 RIT 0.132 3 C90 3.245 24.373 -0.462 C.3 1 RIT 0.032 4 C82 5.087 25.736 -0.124 C.ar 1 RIT 0.138 5 N83 4.871 26.263 1.044 N.ar 1 RIT -0.500 6 S81 6.639 26.257 -0.785 S.ar 1 RIT 0.341 7 C80 7.024 27.012 0.784 C.ar 1 RIT -0.035 8 C77 5.910 26.849 1.559 C.ar 1 RIT 0.139 9 C75 5.969 27.345 2.938 C.2 1 RIT -0.001 10 N74 6.423 26.400 3.958 N.2 1 RIT 0.140 11 C95 5.484 25.508 4.240 C.2 1 RIT -0.036 12 C21 7.665 26.518 4.481 C.2 1 RIT 0.369 13 O76 8.471 27.427 4.192 O.2 1 RIT -0.696 14 N20 7.906 25.680 5.503 N.am 1 RIT 0.140 15 HAC 7.155 25.172 5.924 H 1 RIT 0.008 16 C19 9.274 25.515 5.996 C.3 1 RIT 0.132 17 C62 9.255 25.567 7.557 C.3 1 RIT 0.131 18 C68 8.565 26.841 8.095 C.3 1 RIT 0.032 19 C64 10.596 25.275 8.282 C.3 1 RIT 0.032 20 C18 9.960 24.298 5.348 C.2 1 RIT 0.369 21 O61 9.968 23.159 5.858 O.2 1 RIT -0.696 22 N58 10.469 24.554 4.137 N.am 1 RIT 0.140 23 HAD 10.380 25.483 3.778 H 1 RIT 0.008 24 C15 11.140 23.572 3.315 C.3 1 RIT 0.132 25 C44 10.569 23.586 1.929 C.3 1 RIT 0.069 26 C45 9.254 22.978 2.001 C.ar 1 RIT -0.014 27 C48 8.149 23.845 2.018 C.ar 1 RIT -0.035 28 C49 6.836 23.335 2.041 C.ar 1 RIT -0.035 29 C50 6.660 21.949 2.026 C.ar 1 RIT -0.035 30 C51 7.756 21.090 2.003 C.ar 1 RIT -0.036 31 C52 9.059 21.593 1.992 C.ar 1 RIT -0.035 32 C14 12.672 23.806 3.171 C.3 1 RIT 0.069 33 C13 13.503 24.140 4.392 C.3 1 RIT 0.132 34 O41 14.754 24.664 3.978 O.3 1 RIT -0.184 35 HAA 15.306 24.886 4.782 H 1 RIT 0.054 36 C12 13.873 22.912 5.228 C.3 1 RIT 0.132 37 C26 14.261 23.243 6.671 C.2 1 RIT -0.001 38 C28 14.816 22.225 7.534 C.ar 1 RIT -0.015 39 C31 13.799 21.708 8.344 C.ar 1 RIT -0.035 40 C32 14.098 20.603 9.157 C.ar 1 RIT -0.035 41 C33 15.374 20.013 9.171 C.ar 1 RIT -0.035 42 C34 16.392 20.566 8.364 C.ar 1 RIT -0.035 43 C35 16.115 21.668 7.549 C.ar 1 RIT -0.035 44 N11 14.650 21.872 4.525 N.am 1 RIT 0.140 45 HAB 15.550 22.119 4.165 H 1 RIT 0.008 46 C10 14.216 20.602 4.339 C.2 1 RIT 0.369 47 O24 13.103 20.170 4.660 O.2 1 RIT -0.696 48 O7 15.186 19.813 3.708 O.3 1 RIT -0.175 49 C6 15.073 18.417 3.489 C.3 1 RIT 0.223 50 C2 16.229 17.935 2.784 C.ar 1 RIT -0.014 51 C1 16.662 17.790 1.494 C.ar 1 RIT -0.035 52 N5 17.867 17.366 1.377 N.ar 1 RIT -0.500 53 C4 18.316 17.113 2.555 C.ar 1 RIT -0.035 54 S3 17.345 17.324 4.036 S.ar 1 RIT 0.341 55 H001 3.723 24.307 -2.890 H 1 RIT 0.000 56 H002 3.492 25.891 -2.568 H 1 RIT 0.000 57 H003 4.967 25.356 -3.019 H 1 RIT 0.000 58 H004 5.330 24.348 -1.176 H 1 RIT 0.000 59 H005 2.802 23.756 -1.112 H 1 RIT 0.000 60 H006 3.449 23.877 0.382 H 1 RIT 0.000 61 H007 2.634 25.138 -0.259 H 1 RIT 0.000 62 H008 7.879 27.462 1.043 H 1 RIT 0.000 63 H009 5.711 28.283 3.170 H 1 RIT 0.000 64 H010 4.603 25.543 3.768 H 1 RIT 0.000 65 H011 5.657 24.800 4.924 H 1 RIT 0.000 66 H012 9.863 26.272 5.712 H 1 RIT 0.000 67 H013 8.692 24.777 7.798 H 1 RIT 0.000 68 H014 7.708 26.990 7.602 H 1 RIT 0.000 69 H015 8.373 26.730 9.070 H 1 RIT 0.000 70 H016 9.167 27.628 7.962 H 1 RIT 0.000 71 H017 11.006 24.445 7.904 H 1 RIT 0.000 72 H018 11.221 26.045 8.151 H 1 RIT 0.000 73 H019 10.426 25.147 9.259 H 1 RIT 0.000 74 H020 10.995 22.699 3.782 H 1 RIT 0.000 75 H021 11.155 23.062 1.312 H 1 RIT 0.000 76 H022 10.494 24.527 1.599 H 1 RIT 0.000 77 H023 8.296 24.834 2.014 H 1 RIT 0.000 78 H024 6.048 23.951 2.067 H 1 RIT 0.000 79 H025 5.735 21.569 2.032 H 1 RIT 0.000 80 H026 7.608 20.101 1.994 H 1 RIT 0.000 81 H027 9.842 20.971 1.978 H 1 RIT 0.000 82 H028 12.790 24.561 2.526 H 1 RIT 0.000 83 H029 13.056 22.970 2.780 H 1 RIT 0.000 84 H030 12.945 24.774 4.928 H 1 RIT 0.000 85 H031 13.016 22.412 5.354 H 1 RIT 0.000 86 H032 14.129 24.171 7.020 H 1 RIT 0.000 87 H033 12.885 22.114 8.344 H 1 RIT 0.000 88 H034 13.382 20.224 9.744 H 1 RIT 0.000 89 H035 15.558 19.214 9.744 H 1 RIT 0.000 90 H036 17.310 20.170 8.375 H 1 RIT 0.000 91 H037 16.835 22.062 6.977 H 1 RIT 0.000 92 H038 14.254 18.232 2.946 H 1 RIT 0.000 93 H039 15.003 17.948 4.370 H 1 RIT 0.000 94 H040 16.084 17.998 0.705 H 1 RIT 0.000 95 H041 19.255 16.782 2.645 H 1 RIT 0.000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 ar 5 4 6 ar 6 5 8 ar 7 6 7 ar 8 7 8 ar 9 8 9 2 10 9 10 1 11 10 11 1 12 10 12 am 13 12 13 2 14 12 14 am 15 14 15 1 16 14 16 1 17 16 17 1 18 16 20 1 19 17 18 1 20 17 19 1 21 20 21 2 22 20 22 am 23 22 23 1 24 22 24 1 25 24 25 1 26 24 32 1 27 25 26 1 28 26 27 ar 29 26 31 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 32 33 1 35 33 34 1 36 33 36 1 37 34 35 1 38 36 37 1 39 36 44 1 40 37 38 2 41 38 39 ar 42 38 43 ar 43 39 40 ar 44 40 41 ar 45 41 42 ar 46 42 43 ar 47 44 45 1 48 44 46 am 49 46 47 2 50 46 48 1 51 48 49 1 52 49 50 1 53 50 51 ar 54 50 54 ar 55 51 52 ar 56 52 53 ar 57 53 54 ar 58 1 55 1 59 1 56 1 60 1 57 1 61 2 58 1 62 3 59 1 63 3 60 1 64 3 61 1 65 7 62 1 66 9 63 1 67 11 64 1 68 11 65 1 69 16 66 1 70 17 67 1 71 18 68 1 72 18 69 1 73 18 70 1 74 19 71 1 75 19 72 1 76 19 73 1 77 24 74 1 78 25 75 1 79 25 76 1 80 27 77 1 81 28 78 1 82 29 79 1 83 30 80 1 84 31 81 1 85 32 82 1 86 32 83 1 87 33 84 1 88 36 85 1 89 37 86 1 90 39 87 1 91 40 88 1 92 41 89 1 93 42 90 1 94 43 91 1 95 49 92 1 96 49 93 1 97 51 94 1 98 53 95 1 @SUBSTRUCTURE 1 RIT 1