REMARK Name = BDB029064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.742 -0.875 -1.615 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.287 -1.868 -0.848 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.412 -1.365 -0.233 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.156 -2.241 0.648 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.608 -3.527 0.732 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.456 -3.885 0.044 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.273 -4.486 1.587 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.162 -1.889 1.258 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.558 -0.008 -0.634 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.762 -3.111 -0.739 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.504 0.262 -1.493 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.565 0.983 -0.295 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.184 2.271 0.111 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.155 3.234 0.432 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.508 2.911 0.347 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -7.877 1.631 -0.061 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -9.180 1.323 -0.141 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.925 0.669 -0.382 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.711 4.588 0.828 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.127 5.603 0.289 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.776 4.636 1.827 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.564 5.557 2.188 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.598 3.841 2.424 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.480 3.808 0.691 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.344 3.397 0.500 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.560 -1.014 -2.445 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.021 -1.869 -0.808 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.682 -2.609 -0.734 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.286 -0.811 -1.649 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.383 0.209 -1.799 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.259 -1.229 0.986 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.340 -2.345 1.746 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.350 -3.261 1.674 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.245 -3.140 0.855 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.059 -4.391 0.852 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.146 -2.006 0.048 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.173 -1.057 0.121 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 6.756 1.174 0.283 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 5.515 1.872 0.691 0.00 0.00 +0.107 C ATOM 40 C LIG 1 4.190 1.061 0.528 0.00 0.00 +0.086 C ATOM 41 C LIG 1 3.088 1.873 1.230 0.00 0.00 +0.029 C ATOM 42 N LIG 1 4.298 -0.298 1.119 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.604 -0.989 0.981 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.811 -0.042 1.127 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 8.136 0.168 -1.541 0.00 0.00 +0.024 C ATOM 46 C LIG 1 6.833 0.897 -1.171 0.00 0.00 +0.051 C ATOM 47 C LIG 1 6.778 2.193 -1.998 0.00 0.00 +0.024 C ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8