REMARK Name = BDB008541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.740 -0.616 0.687 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.660 -0.207 -0.090 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.461 -0.890 0.345 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.025 -1.746 1.314 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.717 -2.648 1.975 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.999 -2.629 1.566 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.563 -1.833 0.636 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.813 -0.914 0.005 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.356 -1.573 1.520 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.481 -0.327 1.110 0.00 0.00 -0.006 A ATOM 11 C LIG 1 5.654 0.929 0.529 0.00 0.00 +0.145 A ATOM 12 F LIG 1 6.868 1.488 0.444 0.00 0.00 -0.204 F ATOM 13 C LIG 1 4.551 1.605 0.034 0.00 0.00 +0.150 A ATOM 14 N LIG 1 3.287 1.118 0.066 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 3.118 -0.104 0.622 0.00 0.00 +0.107 A ATOM 16 C LIG 1 4.177 -0.843 1.153 0.00 0.00 +0.038 A BRANCH 10 18 ATOM 17 C LIG 1 6.910 -2.383 0.882 0.00 0.00 +0.012 C ATOM 18 C LIG 1 6.667 -1.089 1.663 0.00 0.00 +0.016 C ATOM 19 C LIG 1 6.508 -1.378 3.158 0.00 0.00 +0.012 C ENDBRANCH 10 18 ENDBRANCH 1 15 BRANCH 6 20 ATOM 20 C LIG 1 -2.888 -3.624 2.266 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -4.080 -3.785 2.069 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.182 -4.348 3.180 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -1.238 -4.061 3.182 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.367 -0.044 -0.919 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.998 0.893 -0.793 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.812 -0.014 -1.196 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.624 0.409 0.025 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.322 -1.276 -1.903 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.713 -1.167 -2.595 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.884 -2.675 -2.331 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.913 -2.503 -1.146 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.720 0.631 -1.285 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.207 2.041 -1.084 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.371 2.750 0.115 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.113 4.055 0.247 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.754 4.692 -0.824 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.904 3.994 -2.030 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.422 2.689 -2.160 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.289 6.097 -0.690 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.819 6.755 0.406 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.978 6.883 -1.759 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.647 6.123 -0.589 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10