REMARK Name = BDB051224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.932 -1.110 -3.092 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -2.836 -0.529 -1.719 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -1.849 0.364 -1.347 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -2.028 0.753 -0.029 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.164 0.094 0.441 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.603 0.374 1.753 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.890 1.276 2.550 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.740 1.905 2.077 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -1.290 1.649 0.776 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -3.654 -0.743 -0.615 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -4.821 -1.625 -0.603 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.609 -1.685 -1.545 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.063 -2.497 0.581 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.006 -3.031 1.333 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.277 -3.854 2.431 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.597 -4.153 2.768 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -5.923 -5.166 4.118 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.652 -3.641 2.014 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.386 -2.818 0.917 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 -0.814 0.905 -2.232 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 0.554 0.312 -1.998 0.00 0.00 -0.024 A ATOM 22 C LIG 1 1.681 1.149 -2.030 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.962 0.627 -1.851 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.148 -0.743 -1.698 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.041 -1.588 -1.677 0.00 0.00 +0.004 A ATOM 26 C LIG 1 0.753 -1.066 -1.823 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 4.007 1.505 -1.899 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 4.750 1.648 -0.678 0.00 0.00 +0.284 C BRANCH 28 29 ATOM 29 C LIG 1 6.088 0.861 -0.733 0.00 0.00 +0.035 C ATOM 30 C LIG 1 6.749 0.943 -2.114 0.00 0.00 +0.011 C ATOM 31 C LIG 1 7.075 1.361 0.330 0.00 0.00 +0.011 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 3.981 1.398 0.635 0.00 0.00 +0.346 C ATOM 33 O LIG 1 4.133 0.473 1.421 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 3.039 2.341 0.865 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 2.566 2.018 1.668 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 36 ATOM 36 O LIG 1 -1.168 2.759 2.978 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 0.077 3.342 2.642 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -0.024 4.128 1.551 0.00 0.00 -0.133 F ATOM 39 F LIG 1 1.019 2.391 2.428 0.00 0.00 -0.133 F ATOM 40 F LIG 1 0.496 4.108 3.675 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 11