REMARK Name = BDB040847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.885 0.214 -0.612 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.288 -0.799 -1.466 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -4.802 -1.864 -1.190 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.949 -0.367 -2.825 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.274 0.852 -2.742 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.813 1.475 -3.893 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -3.072 0.850 -5.120 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -3.755 -0.375 -5.170 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -3.978 -0.946 -6.361 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.202 -1.009 -4.019 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.145 1.256 -1.311 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -3.748 -1.825 4.504 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.814 -1.302 3.395 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -2.784 -1.421 2.497 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -2.003 -1.990 2.794 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -2.653 -0.810 1.270 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -1.607 -0.922 0.631 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -3.824 0.089 0.841 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -5.130 -0.393 1.470 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -4.977 -0.430 2.983 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -1.942 3.023 -3.821 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 -0.262 2.475 -4.303 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 0.420 1.569 -3.274 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 0.748 2.274 -1.953 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 1.240 1.316 -0.864 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 2.570 0.633 -1.200 0.00 0.00 +0.009 C BRANCH 26 27 ATOM 27 C LIG 1 3.069 -0.256 -0.057 0.00 0.00 +0.096 C BRANCH 27 28 ATOM 28 C LIG 1 3.699 0.522 1.093 0.00 0.00 +0.216 C ATOM 29 N LIG 1 4.246 -0.233 2.129 0.00 0.00 -0.301 N ATOM 30 C LIG 1 4.228 -1.698 2.180 0.00 0.00 +0.113 C ATOM 31 C LIG 1 4.396 -2.209 3.599 0.00 0.00 +0.094 C ATOM 32 C LIG 1 5.692 -1.694 4.198 0.00 0.00 +0.252 C ATOM 33 F LIG 1 6.688 -2.583 3.938 0.00 0.00 -0.206 F ATOM 34 F LIG 1 5.559 -1.669 5.551 0.00 0.00 -0.206 F ATOM 35 C LIG 1 6.129 -0.326 3.708 0.00 0.00 +0.094 C ATOM 36 C LIG 1 4.933 0.469 3.217 0.00 0.00 +0.113 C ATOM 37 O LIG 1 3.730 1.752 1.101 0.00 0.00 -0.276 OA ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 9