REMARK Name = BDB058616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 1.274 -1.134 0.00 0.00 +0.079 A ATOM 2 C LIG 1 0.495 0.292 -2.103 0.00 0.00 +0.136 A ATOM 3 O LIG 1 1.662 -0.289 -2.535 0.00 0.00 -0.491 OA ATOM 4 C LIG 1 1.277 -0.973 -3.751 0.00 0.00 +0.234 C ATOM 5 C LIG 1 -0.218 -1.279 -3.689 0.00 0.00 +0.080 C ATOM 6 C LIG 1 -0.628 -0.218 -2.740 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -1.901 0.235 -2.430 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -2.045 1.238 -1.458 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -0.894 1.767 -0.831 0.00 0.00 +0.020 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 1.658 3.110 -0.525 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 1.560 1.885 -0.484 0.00 0.00 +0.251 C ATOM 12 N LIG 1 2.501 1.073 0.144 0.00 0.00 -0.288 N ATOM 13 C LIG 1 3.678 1.745 0.707 0.00 0.00 +0.184 C ATOM 14 C LIG 1 4.787 0.774 0.930 0.00 0.00 +0.151 A ATOM 15 N LIG 1 6.024 1.016 1.305 0.00 0.00 -0.132 NA ATOM 16 N LIG 1 6.687 -0.188 1.389 0.00 0.00 -0.125 NA ATOM 17 C LIG 1 5.843 -1.152 1.064 0.00 0.00 +0.238 A ATOM 18 N LIG 1 4.633 -0.579 0.787 0.00 0.00 -0.305 N ATOM 19 C LIG 1 3.393 -1.209 0.389 0.00 0.00 +0.144 C ATOM 20 C LIG 1 2.216 -0.273 0.653 0.00 0.00 +0.130 C BRANCH 17 21 ATOM 21 C LIG 1 6.089 -2.610 0.995 0.00 0.00 +0.452 C ATOM 22 F LIG 1 7.389 -2.957 1.156 0.00 0.00 -0.163 F ATOM 23 F LIG 1 5.379 -3.278 1.944 0.00 0.00 -0.163 F ATOM 24 F LIG 1 5.688 -3.125 -0.200 0.00 0.00 -0.163 F ENDBRANCH 17 21 ENDBRANCH 1 11 BRANCH 8 25 ATOM 25 C LIG 1 -3.416 1.779 -1.110 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -3.732 1.688 0.378 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.180 0.401 0.971 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -4.420 0.384 2.344 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -4.840 -0.790 2.981 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -5.023 -1.955 2.238 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -4.788 -1.944 0.864 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.230 1.617 3.123 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -4.424 1.644 4.334 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -3.828 2.722 2.416 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -3.690 3.584 2.936 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -4.368 -0.771 0.229 0.00 0.00 +0.010 A ATOM 37 N LIG 1 -3.576 2.772 1.082 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 4