REMARK Name = BDB064966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 1.664 -0.458 0.00 0.00 +0.031 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.712 0.249 2.264 0.00 0.00 +0.039 C ATOM 3 C LIG 1 2.087 -0.319 0.920 0.00 0.00 -0.076 C ATOM 4 C LIG 1 1.860 0.302 -0.255 0.00 0.00 -0.028 C BRANCH 3 5 ATOM 5 C LIG 1 2.728 -1.695 0.950 0.00 0.00 +0.036 C BRANCH 5 6 ATOM 6 C LIG 1 4.118 -1.723 1.583 0.00 0.00 +0.053 C BRANCH 6 7 ATOM 7 C LIG 1 5.098 -0.922 0.771 0.00 0.00 +0.103 C ATOM 8 N LIG 1 5.792 0.023 1.321 0.00 0.00 -0.194 NA BRANCH 8 9 ATOM 9 N LIG 1 6.666 0.653 0.469 0.00 0.00 -0.221 N ATOM 10 H LIG 1 6.948 1.561 0.852 0.00 0.00 +0.176 HD BRANCH 9 11 ATOM 11 C LIG 1 7.848 -0.049 0.074 0.00 0.00 +0.150 A ATOM 12 C LIG 1 8.796 0.594 -0.731 0.00 0.00 +0.097 A ATOM 13 C LIG 1 9.927 -0.126 -1.159 0.00 0.00 +0.037 A ATOM 14 C LIG 1 10.085 -1.450 -0.781 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 11.456 -2.349 -1.283 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 9.103 -2.020 0.001 0.00 0.00 +0.133 A ATOM 17 N LIG 1 7.998 -1.356 0.417 0.00 0.00 -0.237 NA BRANCH 12 18 ATOM 18 C LIG 1 8.598 2.012 -1.166 0.00 0.00 +0.421 C ATOM 19 F LIG 1 7.708 2.134 -2.187 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.142 2.817 -0.164 0.00 0.00 -0.166 F ATOM 21 F LIG 1 9.747 2.601 -1.606 0.00 0.00 -0.166 F ENDBRANCH 12 18 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.270 1.714 -0.491 0.00 0.00 +0.052 C BRANCH 22 23 ATOM 23 C LIG 1 -1.013 1.012 -1.662 0.00 0.00 +0.108 C ATOM 24 O LIG 1 -2.390 1.469 -1.629 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 -3.235 0.824 -0.768 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.942 -0.396 -0.157 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -3.879 -0.959 0.722 0.00 0.00 +0.053 A ATOM 28 C LIG 1 -5.101 -0.328 0.976 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -5.395 0.872 0.331 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -1.638 -1.091 -0.410 0.00 0.00 +0.043 C ATOM 31 C LIG 1 -4.461 1.445 -0.538 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -0.980 -0.526 -1.660 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -0.469 1.509 -3.011 0.00 0.00 +0.055 C BRANCH 28 34 ATOM 34 O LIG 1 -5.919 -0.999 1.843 0.00 0.00 -0.487 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.047 -0.306 2.384 0.00 0.00 +0.264 C BRANCH 35 36 ATOM 36 C LIG 1 -8.285 -0.405 1.518 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -8.521 -1.527 0.707 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -9.682 -1.614 -0.063 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -10.615 -0.587 -0.014 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -11.730 -0.671 -0.751 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -10.411 0.526 0.793 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -9.250 0.615 1.563 0.00 0.00 +0.010 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12