REMARK Name = BDB004503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.321 0.595 -2.043 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -2.348 0.338 -0.474 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -2.807 1.486 0.416 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.026 1.159 1.016 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.705 1.996 1.879 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.112 3.221 2.169 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.871 3.567 1.616 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.898 4.313 3.241 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.397 -0.126 0.675 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.194 -0.627 1.041 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.208 2.693 0.744 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.436 -0.739 -0.110 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.472 -1.917 -0.430 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.937 -0.211 -0.194 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.658 -1.066 -1.443 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.377 -0.423 -2.577 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 -0.685 -0.006 -3.209 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.676 -0.855 1.161 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.029 -0.104 2.159 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.341 1.159 1.889 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.260 -0.648 3.411 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.076 0.286 4.604 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.098 -1.962 3.696 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.743 -2.725 2.725 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.026 -2.179 1.468 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.856 -1.114 -1.726 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.549 -2.017 -0.948 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.048 -2.585 -0.278 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.401 -0.373 -2.540 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.002 -2.043 -0.908 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.556 -0.927 0.002 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 5.011 -1.006 0.215 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 5.540 0.268 0.760 0.00 0.00 +0.112 C ATOM 34 C LIG 1 5.193 0.507 2.239 0.00 0.00 +0.175 C ATOM 35 O LIG 1 5.646 -0.577 3.059 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 5.082 -1.817 2.620 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.408 -2.092 1.140 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 38 C LIG 1 -0.408 2.461 -2.296 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -1.858 2.029 -2.491 0.00 0.00 +0.020 C ENDBRANCH 1 39 BRANCH 1 40 ATOM 40 C LIG 1 -3.724 0.334 -2.701 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -3.825 0.492 -4.218 0.00 0.00 +0.006 C ENDBRANCH 1 40 TORSDOF 7