REMARK Name = BDB045004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.555 0.100 0.00 0.00 +0.068 A ATOM 2 C LIG 1 1.153 -0.051 -0.551 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.421 -0.579 -0.266 0.00 0.00 +0.080 A ATOM 4 C LIG 1 2.542 -1.635 0.645 0.00 0.00 +0.129 A ATOM 5 C LIG 1 1.418 -2.128 1.302 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.155 -1.593 1.033 0.00 0.00 +0.031 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.382 0.492 -0.301 0.00 0.00 +0.117 A ATOM 8 N LIG 1 -2.699 1.331 -1.135 0.00 0.00 -0.129 NA ATOM 9 N LIG 1 -1.412 1.017 -1.071 0.00 0.00 -0.060 NA ATOM 10 N LIG 1 -1.260 -0.003 -0.192 0.00 0.00 -0.219 N ATOM 11 C LIG 1 -2.489 -0.351 0.318 0.00 0.00 +0.145 A BRANCH 7 16 ATOM 12 C LIG 1 -7.612 0.793 0.333 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -6.833 1.915 0.008 0.00 0.00 +0.083 A ATOM 14 CL LIG 1 -7.538 3.490 -0.129 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 -5.455 1.797 -0.205 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.818 0.553 -0.101 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.608 -0.572 0.183 0.00 0.00 +0.133 A ATOM 18 C LIG 1 -6.985 -0.451 0.422 0.00 0.00 +0.093 A BRANCH 12 20 ATOM 19 C LIG 1 -9.750 -0.110 0.905 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -8.950 1.006 0.538 0.00 0.00 -0.494 OA ENDBRANCH 12 20 BRANCH 17 21 ATOM 21 O LIG 1 -5.061 -1.829 0.281 0.00 0.00 -0.494 OA ATOM 22 C LIG 1 -5.180 -2.513 -0.969 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 3 23 ATOM 23 C LIG 1 3.599 0.020 -0.948 0.00 0.00 +0.252 C ATOM 24 N LIG 1 4.714 0.158 -0.141 0.00 0.00 -0.281 N ATOM 25 H LIG 1 4.590 -0.060 0.844 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 3.492 0.335 -2.125 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 5.982 0.650 -0.509 0.00 0.00 +0.034 A ATOM 28 C LIG 1 6.946 0.752 0.504 0.00 0.00 +0.035 A ATOM 29 C LIG 1 8.240 1.232 0.231 0.00 0.00 +0.057 A ATOM 30 C LIG 1 8.566 1.594 -1.082 0.00 0.00 +0.012 A ATOM 31 C LIG 1 7.613 1.492 -2.094 0.00 0.00 +0.002 A ATOM 32 C LIG 1 6.328 1.023 -1.808 0.00 0.00 +0.023 A BRANCH 29 33 ATOM 33 C LIG 1 9.269 1.315 1.331 0.00 0.00 +0.417 C ATOM 34 F LIG 1 10.230 2.252 1.102 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.726 1.627 2.541 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.927 0.137 1.511 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 4 37 ATOM 37 O LIG 1 3.731 -2.245 0.933 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 4.316 -2.177 0.154 0.00 0.00 +0.292 HD ENDBRANCH 4 37 TORSDOF 8