REMARK Name = BDB040969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.984 0.613 1.717 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.910 0.003 1.031 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.410 0.540 0.619 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.458 -0.578 0.719 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.967 -1.967 0.232 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.372 -2.338 0.476 0.00 0.00 -0.254 N ATOM 7 O LIG 1 1.792 -2.753 -0.252 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.256 -1.328 0.897 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.602 -1.382 1.265 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.931 -0.288 2.010 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.225 1.167 -0.758 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.253 0.461 -1.877 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.381 1.090 -3.118 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.022 2.424 -3.255 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.136 3.020 -4.448 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.465 3.143 -2.173 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.592 2.517 -0.932 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.644 -2.266 0.885 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.729 -2.465 1.750 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.774 -3.311 1.375 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.754 -3.935 0.128 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.698 -3.701 -0.753 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.649 -2.858 -0.381 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.735 -0.272 0.066 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.142 -1.032 -0.472 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.534 0.759 0.497 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.206 1.524 1.398 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.856 0.901 -0.170 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.895 1.526 0.535 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.161 1.689 -0.050 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.364 1.238 -1.363 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.327 0.629 -2.074 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.074 0.463 -1.482 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.268 2.377 0.710 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.512 2.031 0.275 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.201 3.732 0.611 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.252 2.096 2.043 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.655 -3.776 0.480 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.618 -4.426 -0.899 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.131 2.037 2.146 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -3.825 3.046 0.540 0.00 0.00 +0.237 C ATOM 42 N LIG 1 -2.569 2.834 1.016 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -1.859 3.209 0.401 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -3.977 3.733 -0.468 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 -6.228 2.777 0.924 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -4.974 2.449 1.263 0.00 0.00 +0.059 C ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9