REMARK Name = BDB023565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.816 -0.136 0.919 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -0.554 0.987 0.001 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.675 0.495 -0.726 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.065 -0.746 -0.251 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.168 -1.434 -0.732 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.929 -0.853 -1.766 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.520 0.412 -2.260 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.402 1.073 -1.744 0.00 0.00 +0.132 A ATOM 9 F LIG 1 1.050 2.262 -2.248 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.151 -1.124 0.821 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.296 -2.113 1.515 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.256 2.330 0.685 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.516 2.393 1.864 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.809 3.619 2.471 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.351 4.802 1.899 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.713 6.309 2.645 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.387 4.771 0.720 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.679 3.545 0.114 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.166 -1.557 -2.331 0.00 0.00 +0.116 C ATOM 20 C LIG 1 3.848 -2.981 -2.805 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 5.184 -1.488 -1.226 0.00 0.00 +0.025 A ATOM 22 C LIG 1 5.644 -2.481 -0.379 0.00 0.00 +0.114 A ATOM 23 N LIG 1 6.565 -1.900 0.444 0.00 0.00 -0.274 N ATOM 24 C LIG 1 7.308 -2.534 1.506 0.00 0.00 +0.172 C ATOM 25 N LIG 1 6.760 -0.597 0.187 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 5.921 -0.344 -0.819 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 4.650 -0.855 -3.481 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.518 -1.240 -3.691 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 6 19 BRANCH 1 29 ATOM 29 C LIG 1 -1.684 -0.060 2.094 0.00 0.00 +0.166 C BRANCH 29 34 ATOM 30 C LIG 1 -6.698 -2.895 1.726 0.00 0.00 +0.045 C ATOM 31 C LIG 1 -5.378 -2.197 1.797 0.00 0.00 -0.032 A ATOM 32 C LIG 1 -5.291 -0.815 1.889 0.00 0.00 +0.114 A ATOM 33 N LIG 1 -4.127 -0.131 1.978 0.00 0.00 -0.258 NA ATOM 34 C LIG 1 -2.972 -0.848 1.988 0.00 0.00 +0.059 A ATOM 35 C LIG 1 -2.969 -2.239 1.922 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -4.184 -2.915 1.826 0.00 0.00 +0.006 A ENDBRANCH 29 34 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 O LIG 1 -1.525 1.053 -1.046 0.00 0.00 -0.345 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.892 1.137 -0.662 0.00 0.00 +0.198 C BRANCH 38 39 ATOM 39 C LIG 1 -3.647 1.817 -1.776 0.00 0.00 +0.090 C ATOM 40 C LIG 1 -5.119 2.085 -1.630 0.00 0.00 +0.040 C ATOM 41 C LIG 1 -4.145 3.230 -1.624 0.00 0.00 +0.040 C BRANCH 39 42 ATOM 42 O LIG 1 -3.214 1.459 -3.100 0.00 0.00 -0.386 OA ATOM 43 H LIG 1 -2.257 1.261 -3.083 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10