REMARK Name = BDB054530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.238 -0.187 -0.056 0.00 0.00 +0.105 A ATOM 2 C LIG 1 0.320 -0.693 -1.262 0.00 0.00 +0.088 A ATOM 3 BR LIG 1 -0.516 -1.259 -2.846 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 1.684 -0.606 -1.098 0.00 0.00 +0.182 A ATOM 5 O LIG 1 1.947 -0.134 0.143 0.00 0.00 -0.353 OA ATOM 6 N LIG 1 0.768 0.139 0.789 0.00 0.00 -0.081 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.442 -1.065 1.073 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.654 0.131 0.419 0.00 0.00 +0.092 C ATOM 9 C LIG 1 -2.495 0.887 -0.636 0.00 0.00 +0.094 C ATOM 10 N LIG 1 -3.195 0.041 -1.599 0.00 0.00 -0.315 NA ATOM 11 H LIG 1 -3.796 0.607 -2.201 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -3.961 -1.032 -0.984 0.00 0.00 +0.084 C ATOM 13 C LIG 1 -3.081 -1.888 -0.082 0.00 0.00 +0.055 C BRANCH 7 14 ATOM 14 C LIG 1 -3.570 -0.689 2.082 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -3.882 0.632 2.447 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.912 0.910 3.351 0.00 0.00 +0.159 A ATOM 17 F LIG 1 -5.193 2.187 3.649 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.640 -0.115 3.931 0.00 0.00 +0.158 A ATOM 19 F LIG 1 -6.625 0.158 4.799 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.342 -1.433 3.621 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -4.316 -1.714 2.709 0.00 0.00 +0.009 A ENDBRANCH 7 14 BRANCH 7 23 ATOM 22 C LIG 1 -0.951 -1.526 2.946 0.00 0.00 +0.195 C ATOM 23 O LIG 1 -1.549 -1.990 1.742 0.00 0.00 -0.371 OA ENDBRANCH 7 23 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 C LIG 1 2.845 -0.829 -1.943 0.00 0.00 +0.024 A ATOM 25 C LIG 1 3.418 0.213 -2.713 0.00 0.00 -0.035 A ATOM 26 C LIG 1 4.518 -0.091 -3.538 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.068 -1.376 -3.561 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.515 -2.385 -2.783 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.403 -2.119 -1.984 0.00 0.00 +0.012 A BRANCH 25 30 ATOM 30 C LIG 1 2.889 1.639 -2.679 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 3.909 2.680 -2.202 0.00 0.00 +0.109 C BRANCH 31 32 ATOM 32 N LIG 1 4.420 2.422 -0.872 0.00 0.00 -0.315 N ATOM 33 H LIG 1 5.198 1.777 -0.784 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.704 2.742 0.261 0.00 0.00 +0.210 C ATOM 35 O LIG 1 2.607 3.300 0.260 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 4.374 2.343 1.549 0.00 0.00 +0.109 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 24 TORSDOF 7