REMARK Name = BDB023850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.997 0.434 0.542 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.390 0.528 1.817 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.692 -0.646 2.040 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.930 -0.979 3.117 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -0.941 -0.043 4.018 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -0.201 -0.080 5.324 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.918 0.995 6.135 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.402 1.989 5.091 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -1.625 1.171 3.931 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.881 -1.454 0.952 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.374 1.559 2.836 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -2.964 2.630 2.747 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.687 -0.817 0.038 0.00 0.00 +0.097 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 -3.193 2.518 -0.807 0.00 0.00 +0.150 A ATOM 15 C LIG 1 -3.995 3.483 -1.435 0.00 0.00 +0.125 A ATOM 16 CL LIG 1 -3.263 4.871 -2.176 0.00 0.00 -0.076 Cl ATOM 17 C LIG 1 -5.388 3.326 -1.465 0.00 0.00 +0.151 A ATOM 18 C LIG 1 -5.978 2.190 -0.886 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.176 1.245 -0.232 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -3.787 1.407 -0.181 0.00 0.00 +0.028 A BRANCH 18 21 ATOM 21 C LIG 1 -7.440 1.931 -0.919 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -8.001 1.267 -0.060 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.136 2.443 -1.982 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -9.085 2.094 -2.069 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.654 2.626 -2.858 0.00 0.00 +0.145 HD ENDBRANCH 18 21 BRANCH 14 27 ATOM 26 C LIG 1 -1.172 1.979 -1.795 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -1.830 2.700 -0.752 0.00 0.00 -0.493 OA ENDBRANCH 14 27 BRANCH 17 28 ATOM 28 O LIG 1 -6.149 4.310 -2.051 0.00 0.00 -0.504 OA ATOM 29 H LIG 1 -7.055 4.263 -1.692 0.00 0.00 +0.292 HD ENDBRANCH 17 28 ENDBRANCH 1 20 BRANCH 10 30 ATOM 30 C LIG 1 -1.308 -2.776 0.785 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.111 -2.691 0.258 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.038 -2.344 1.228 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.676 -2.186 2.173 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 0.359 -2.947 -0.917 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.432 -2.141 1.064 0.00 0.00 +0.060 A ATOM 36 C LIG 1 3.225 -1.963 2.196 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 2.566 -2.026 3.788 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 4.580 -1.757 2.006 0.00 0.00 +0.235 A ATOM 39 F LIG 1 5.377 -1.592 3.077 0.00 0.00 -0.182 F ATOM 40 N LIG 1 5.179 -1.708 0.798 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.422 -1.871 -0.308 0.00 0.00 +0.126 A ATOM 42 C LIG 1 3.048 -2.083 -0.192 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 5.089 -1.803 -1.518 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.590 -2.316 -2.809 0.00 0.00 +0.086 C ATOM 45 C LIG 1 4.025 -3.734 -2.768 0.00 0.00 +0.029 C ATOM 46 C LIG 1 3.673 -1.285 -3.526 0.00 0.00 +0.106 C ATOM 47 N LIG 1 4.069 0.130 -3.315 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 3.728 0.960 -4.464 0.00 0.00 +0.105 C ATOM 49 C LIG 1 5.497 0.233 -2.959 0.00 0.00 +0.103 C ATOM 50 C LIG 1 5.852 -0.534 -1.652 0.00 0.00 +0.122 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8