REMARK Name = BDB006447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.909 3.497 0.727 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.274 2.627 -0.301 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.906 1.577 -1.038 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.050 1.022 -1.893 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.261 -0.036 -2.764 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.566 -0.539 -2.760 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.535 -0.013 -1.907 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.233 1.709 -1.678 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.219 1.054 -1.052 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.046 2.691 -0.723 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.136 3.605 -0.272 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.905 -0.599 -1.946 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.629 -0.522 -0.773 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.098 -0.368 0.074 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.313 -1.143 -2.964 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.917 -1.198 -0.631 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -7.008 -0.541 -1.486 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.344 -1.209 0.835 0.00 0.00 -0.008 A ATOM 19 C LIG 1 -6.727 -2.385 1.515 0.00 0.00 +0.064 A ATOM 20 CL LIG 1 -6.738 -3.914 0.693 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -7.113 -2.319 2.867 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 -7.589 -3.718 3.772 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -7.129 -1.096 3.542 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -6.767 0.071 2.878 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.382 0.015 1.540 0.00 0.00 +0.007 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 2.480 1.463 -2.406 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 3.514 0.735 -1.579 0.00 0.00 -0.028 A ATOM 28 C LIG 1 4.818 1.239 -1.486 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.794 0.564 -0.746 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.500 -0.637 -0.083 0.00 0.00 -0.018 A ATOM 31 C LIG 1 4.196 -1.143 -0.191 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.218 -0.472 -0.932 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 6.527 -1.345 0.699 0.00 0.00 -0.018 A ATOM 34 C LIG 1 7.766 -1.685 0.130 0.00 0.00 +0.008 A ATOM 35 C LIG 1 8.741 -2.357 0.872 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.493 -2.700 2.199 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.273 -2.373 2.783 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.298 -1.702 2.039 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6