REMARK Name = BDB040304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.095 -0.724 -0.578 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.143 -0.655 -1.225 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.481 -1.000 -2.343 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.083 -0.032 -0.285 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.425 0.247 -0.463 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.119 0.858 0.592 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.428 1.177 1.785 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.060 0.881 1.954 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.403 0.272 0.889 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.025 -0.151 0.762 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.734 -1.707 -0.835 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.488 -1.230 -0.357 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.300 -1.261 -1.109 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.362 -1.823 -2.385 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.565 -2.316 -2.891 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.731 -2.250 -2.130 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.085 -1.564 0.052 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.123 -2.737 -0.044 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.486 -3.350 1.218 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.354 -3.904 2.094 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.523 -4.273 0.990 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.985 -1.939 1.575 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.744 -0.193 -0.221 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 5.394 1.897 -2.111 0.00 0.00 +0.151 C ATOM 25 N LIG 1 5.275 1.837 -0.680 0.00 0.00 -0.320 N ATOM 26 C LIG 1 5.865 0.945 0.178 0.00 0.00 +0.134 A ATOM 27 N LIG 1 5.478 1.228 1.406 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 4.618 2.298 1.350 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 4.511 2.656 0.092 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -0.331 1.238 3.222 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.159 1.572 4.249 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.505 2.297 3.051 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.442 0.217 3.683 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.595 1.209 0.446 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 -5.413 0.068 -0.006 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -6.792 0.447 -0.402 0.00 0.00 +0.074 C ATOM 37 C LIG 1 -7.617 1.117 0.744 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -7.265 0.663 2.103 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -8.082 0.720 2.709 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -6.739 -0.707 2.079 0.00 0.00 +0.096 C ATOM 41 C LIG 1 -5.545 -0.923 1.102 0.00 0.00 +0.100 C BRANCH 36 42 ATOM 42 C LIG 1 -7.005 1.136 -1.730 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -5.902 1.415 -2.723 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -6.600 2.559 -2.036 0.00 0.00 +0.005 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8