REMARK Name = BDB029197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.664 -4.998 0.402 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.787 -3.861 0.237 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.370 -2.589 0.184 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.579 -2.393 0.288 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.400 -1.526 0.007 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.490 -0.111 -0.132 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.193 0.351 -0.289 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.343 -0.729 -0.267 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.068 -1.872 -0.071 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.526 -3.108 0.010 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.413 -4.045 0.154 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.646 0.768 -0.127 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.646 0.609 0.841 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.798 1.412 0.827 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.933 2.404 -0.142 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.923 2.575 -1.087 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.060 3.526 -2.024 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.789 1.768 -1.094 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.842 1.174 1.851 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.392 2.076 2.466 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.151 -0.140 2.088 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.936 -0.320 2.699 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.836 -0.886 1.479 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.051 3.187 -0.217 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.914 3.837 -0.931 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.107 -0.671 -0.385 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.588 -0.959 -1.798 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.922 -1.209 -2.035 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.141 -0.997 -3.004 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.141 -0.851 -2.788 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.976 -1.157 -1.102 0.00 0.00 +0.057 A ATOM 32 C LIG 1 3.143 -2.085 -0.075 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 2.156 -3.483 0.114 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 4.244 -1.929 0.747 0.00 0.00 +0.134 A ATOM 35 N LIG 1 5.167 -0.947 0.606 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 5.032 -0.075 -0.413 0.00 0.00 +0.124 A ATOM 37 C LIG 1 3.958 -0.181 -1.298 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.998 0.909 -0.618 0.00 0.00 -0.305 N ATOM 39 C LIG 1 5.536 2.317 -0.580 0.00 0.00 +0.101 C ATOM 40 C LIG 1 6.617 3.153 -1.318 0.00 0.00 +0.182 C ATOM 41 O LIG 1 7.899 3.082 -0.662 0.00 0.00 -0.376 OA ATOM 42 C LIG 1 8.279 1.714 -0.396 0.00 0.00 +0.182 C ATOM 43 C LIG 1 5.535 2.645 0.924 0.00 0.00 +0.026 C ATOM 44 C LIG 1 6.621 1.739 1.520 0.00 0.00 +0.026 C ATOM 45 C LIG 1 7.147 0.928 0.321 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7