REMARK Name = BDB009531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.902 -2.336 0.138 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.889 -1.490 -0.292 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.301 -1.945 0.239 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.060 -3.080 0.942 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.801 -3.877 1.594 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.071 -3.446 1.467 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.518 -2.358 0.808 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.637 -1.556 0.179 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.400 -3.306 0.880 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 6.224 0.234 -0.122 0.00 0.00 +0.047 C ATOM 11 C LIG 1 5.420 -1.006 -0.373 0.00 0.00 -0.015 A ATOM 12 C LIG 1 6.027 -2.142 -0.913 0.00 0.00 +0.126 A ATOM 13 F LIG 1 7.325 -2.112 -1.245 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.311 -3.317 -1.109 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.960 -3.368 -0.760 0.00 0.00 +0.014 A ATOM 16 C LIG 1 3.320 -2.241 -0.223 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.066 -1.071 -0.012 0.00 0.00 +0.017 A ENDBRANCH 1 16 BRANCH 6 18 ATOM 18 C LIG 1 -3.090 -4.304 2.167 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -4.293 -4.106 2.200 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.494 -5.364 2.785 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.520 -5.338 2.637 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.063 -0.414 -0.493 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.439 0.364 -0.305 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.480 -0.040 -0.363 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.296 -0.808 -1.408 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.629 1.473 -0.625 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.032 2.422 0.455 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.436 2.517 1.077 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.006 2.119 -0.296 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 1.024 -0.424 -1.278 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.938 0.978 -0.709 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.676 2.033 -1.598 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.579 3.351 -1.144 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.751 3.650 0.213 0.00 0.00 +0.055 A ATOM 35 C LIG 1 1.025 2.602 1.103 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.121 1.283 0.648 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.639 5.066 0.725 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.392 5.218 1.601 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.433 5.985 -0.258 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.758 5.470 1.386 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9