REMARK Name = BDB057821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 -0.873 -0.697 0.00 0.00 +0.131 A ATOM 2 C LIG 1 -2.479 -1.886 -1.554 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -3.865 -1.925 -1.744 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -4.395 -2.894 -2.588 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.588 -3.829 -3.241 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.214 -3.805 -3.048 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -4.699 -1.071 -1.148 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 -4.162 -0.161 -0.319 0.00 0.00 +0.163 A ATOM 9 C LIG 1 -1.659 -2.842 -2.208 0.00 0.00 +0.013 A ATOM 10 N LIG 1 -2.852 -0.023 -0.078 0.00 0.00 -0.212 NA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -5.083 0.801 0.316 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -4.910 1.298 1.631 0.00 0.00 +0.065 A ATOM 13 C LIG 1 -5.821 2.251 2.141 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -6.902 2.696 1.384 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.095 2.197 0.104 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.198 1.264 -0.419 0.00 0.00 +0.012 A BRANCH 12 17 ATOM 17 C LIG 1 -3.779 0.841 2.529 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.590 1.440 2.244 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -4.010 1.141 3.845 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.567 -0.503 2.519 0.00 0.00 -0.166 F ENDBRANCH 12 17 ENDBRANCH 8 11 BRANCH 1 21 ATOM 21 N LIG 1 -0.628 -0.755 -0.461 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.146 -0.661 -1.350 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.242 0.303 0.463 0.00 0.00 +0.138 C BRANCH 23 27 ATOM 24 C LIG 1 4.100 0.417 0.654 0.00 0.00 -0.018 A ATOM 25 C LIG 1 3.376 -0.636 1.236 0.00 0.00 +0.009 A ATOM 26 C LIG 1 1.980 -0.669 1.176 0.00 0.00 +0.006 A ATOM 27 C LIG 1 1.268 0.353 0.535 0.00 0.00 -0.030 A ATOM 28 C LIG 1 1.982 1.403 -0.054 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.379 1.434 0.008 0.00 0.00 +0.009 A BRANCH 24 34 ATOM 30 C LIG 1 7.737 0.609 -0.357 0.00 0.00 +0.144 A ATOM 31 N LIG 1 8.382 0.514 0.839 0.00 0.00 -0.251 NA ATOM 32 C LIG 1 7.627 0.394 1.950 0.00 0.00 +0.112 A ATOM 33 C LIG 1 6.243 0.358 1.940 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.570 0.452 0.718 0.00 0.00 -0.014 A ATOM 35 C LIG 1 6.342 0.578 -0.444 0.00 0.00 +0.040 A BRANCH 30 37 ATOM 36 F LIG 1 8.504 -0.416 -2.389 0.00 0.00 -0.164 F ATOM 37 C LIG 1 8.545 0.726 -1.642 0.00 0.00 +0.434 C ATOM 38 F LIG 1 9.867 1.003 -1.456 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.076 1.712 -2.465 0.00 0.00 -0.164 F ENDBRANCH 30 37 ENDBRANCH 24 34 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7