REMARK Name = BDB031460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.171 -1.050 0.404 0.00 0.00 +0.118 C ATOM 2 N LIG 1 0.308 -1.658 -0.864 0.00 0.00 -0.275 N ATOM 3 C LIG 1 1.627 -1.353 -1.140 0.00 0.00 +0.248 C ATOM 4 O LIG 1 2.332 -1.771 -2.039 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 2.058 -0.372 -0.143 0.00 0.00 +0.043 A ATOM 6 C LIG 1 3.273 0.293 -0.076 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.448 1.266 0.920 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.368 1.520 1.808 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.149 0.836 1.717 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.003 -0.132 0.733 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.512 -0.310 0.241 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -1.560 0.976 -0.335 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.771 1.649 -0.545 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.976 1.051 -0.192 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -3.951 -0.225 0.373 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -2.741 -0.899 0.578 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 O LIG 1 -5.224 1.579 -0.347 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.331 2.836 -0.992 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -4.701 3.800 -0.289 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -6.639 3.166 -1.079 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -4.828 2.786 -2.244 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 11 BRANCH 1 24 ATOM 22 C LIG 1 -1.511 -2.817 3.701 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -0.583 -1.940 2.929 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -0.251 -2.215 1.468 0.00 0.00 +0.099 C ATOM 25 C LIG 1 0.787 -2.440 2.565 0.00 0.00 +0.044 C BRANCH 24 26 ATOM 26 O LIG 1 -0.765 -3.470 0.947 0.00 0.00 -0.385 OA ATOM 27 H LIG 1 -0.077 -3.902 0.407 0.00 0.00 +0.210 HD ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 7 28 ATOM 28 C LIG 1 4.751 2.047 1.086 0.00 0.00 +0.085 C ATOM 29 C LIG 1 5.514 1.550 2.319 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.681 2.019 -0.134 0.00 0.00 +0.046 C BRANCH 28 31 ATOM 31 O LIG 1 4.428 3.426 1.307 0.00 0.00 -0.385 OA ATOM 32 H LIG 1 3.776 3.675 0.629 0.00 0.00 +0.211 HD ENDBRANCH 28 31 ENDBRANCH 7 28 BRANCH 2 33 ATOM 33 C LIG 1 -0.555 -2.256 -1.877 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 -1.208 -1.255 -2.817 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -0.460 -0.217 -3.279 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -1.059 0.663 -4.117 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -2.378 0.564 -4.524 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -3.070 1.730 -5.575 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -3.131 -0.505 -4.058 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -2.539 -1.432 -3.200 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9