REMARK Name = LIG000880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.625 1.497 0.911 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.392 1.350 -0.227 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.704 2.072 0.124 0.00 0.00 +0.085 C ATOM 4 N LIG 1 1.994 2.095 1.562 0.00 0.00 -0.301 NA ATOM 5 C LIG 1 1.469 0.929 2.263 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.066 0.941 2.234 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.359 -1.366 -0.140 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -2.370 -0.287 0.144 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.035 1.000 0.615 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.086 1.905 0.862 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.416 1.555 0.622 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -4.761 0.314 0.070 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -3.725 -0.598 -0.137 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -6.112 0.052 -0.187 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -6.703 0.872 -0.143 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.830 -1.047 -0.632 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -8.132 -0.811 -0.879 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -8.928 -1.818 -1.294 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -8.416 -3.103 -1.426 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -9.357 -4.458 -1.906 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -7.075 -3.259 -1.160 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -6.268 -2.254 -0.771 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -10.314 -1.600 -1.524 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -10.652 -2.278 -2.223 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -11.113 -0.432 -1.503 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -12.484 -0.472 -1.847 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -13.289 0.684 -1.819 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -12.762 1.892 -1.383 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.434 1.947 -0.981 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -10.632 0.799 -1.027 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -13.264 -1.974 -2.412 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -12.216 -2.815 -2.966 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -14.384 -1.590 -3.252 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -13.932 -2.774 -0.950 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -12.851 -3.237 0.019 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -14.965 -1.909 -0.234 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 -5.422 2.466 0.860 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.609 2.709 2.265 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -5.604 4.218 2.481 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -6.950 2.110 2.679 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 3.394 2.418 1.870 0.00 0.00 +0.099 C BRANCH 41 42 ATOM 42 C LIG 1 4.440 1.270 1.956 0.00 0.00 +0.100 C BRANCH 42 43 ATOM 43 N LIG 1 4.627 0.449 0.747 0.00 0.00 -0.298 NA ATOM 44 C LIG 1 5.362 -0.793 1.096 0.00 0.00 +0.103 C ATOM 45 C LIG 1 6.167 -1.401 -0.072 0.00 0.00 +0.120 C ATOM 46 N LIG 1 7.197 -0.460 -0.571 0.00 0.00 -0.325 N ATOM 47 C LIG 1 6.838 0.974 -0.427 0.00 0.00 +0.120 C ATOM 48 C LIG 1 5.306 1.175 -0.350 0.00 0.00 +0.103 C BRANCH 46 49 ATOM 49 C LIG 1 8.550 -0.707 -0.278 0.00 0.00 +0.066 A ATOM 50 C LIG 1 9.013 -1.362 0.900 0.00 0.00 +0.145 A ATOM 51 F LIG 1 8.141 -1.778 1.832 0.00 0.00 -0.204 F ATOM 52 C LIG 1 10.369 -1.571 1.163 0.00 0.00 +0.054 A ATOM 53 C LIG 1 11.263 -1.114 0.223 0.00 0.00 +0.052 A ATOM 54 C LIG 1 12.722 -1.177 0.193 0.00 0.00 +0.255 C ATOM 55 N LIG 1 13.117 -0.566 -0.966 0.00 0.00 -0.222 N ATOM 56 C LIG 1 12.042 -0.155 -1.708 0.00 0.00 +0.255 C ATOM 57 O LIG 1 12.028 0.390 -2.795 0.00 0.00 -0.270 OA ATOM 58 O LIG 1 13.399 -1.698 1.057 0.00 0.00 -0.270 OA ATOM 59 C LIG 1 10.848 -0.482 -0.933 0.00 0.00 +0.051 A ATOM 60 C LIG 1 9.511 -0.261 -1.207 0.00 0.00 +0.039 A BRANCH 55 61 ATOM 61 C LIG 1 14.483 -0.536 -1.468 0.00 0.00 +0.171 C ATOM 62 C LIG 1 14.879 -1.941 -1.933 0.00 0.00 +0.240 C ATOM 63 O LIG 1 14.070 -2.815 -2.240 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 16.231 -2.172 -2.050 0.00 0.00 -0.255 N ATOM 65 H LIG 1 16.495 -3.100 -2.354 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 17.259 -1.378 -1.603 0.00 0.00 +0.219 C ATOM 67 O LIG 1 18.423 -1.762 -1.654 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 16.883 -0.001 -1.105 0.00 0.00 +0.098 C ATOM 69 C LIG 1 15.502 -0.002 -0.466 0.00 0.00 +0.041 C ENDBRANCH 55 61 ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 14