REMARK Name = BDB029203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.924 -1.187 -1.163 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.408 -1.587 0.055 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.462 -0.768 0.389 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.154 -1.012 1.638 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.582 -2.053 2.384 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.496 -2.783 1.916 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.187 -2.380 3.656 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.153 -0.385 1.983 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.619 0.179 -0.655 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.882 -2.598 0.784 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.659 -0.114 -1.611 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.555 1.276 -0.785 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.547 2.335 0.130 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.652 2.360 1.131 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.445 3.391 -0.007 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.399 4.417 0.859 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.369 3.407 -1.053 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.406 2.338 -1.960 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.484 1.284 -1.834 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.379 2.264 -3.078 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.128 1.647 -4.105 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.586 2.892 -2.891 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.958 2.990 -1.947 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.279 2.684 -3.605 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.191 4.501 -1.157 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.564 4.536 -2.059 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.824 -1.823 -1.875 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.688 -0.767 -0.215 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.161 -0.623 0.329 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.581 -1.501 -1.381 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.545 -1.916 -2.030 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.265 0.066 0.554 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.130 0.686 1.745 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.890 0.802 2.274 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.804 1.394 3.478 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.737 0.337 1.666 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.200 0.526 2.434 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.863 -0.297 0.426 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.143 -0.420 -0.126 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 C LIG 1 7.883 -0.003 -0.067 0.00 0.00 +0.170 C ATOM 41 C LIG 1 7.404 -1.343 -0.627 0.00 0.00 +0.213 C ATOM 42 F LIG 1 7.516 -2.314 0.327 0.00 0.00 -0.241 F ATOM 43 C LIG 1 5.916 -1.101 -0.914 0.00 0.00 +0.146 C ATOM 44 N LIG 1 5.525 -0.020 0.003 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.682 0.400 0.802 0.00 0.00 +0.141 C BRANCH 40 47 ATOM 46 C LIG 1 10.230 -0.399 -0.076 0.00 0.00 +0.194 C ATOM 47 O LIG 1 9.084 -0.064 0.699 0.00 0.00 -0.375 OA ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8