REMARK Name = BDB023524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.896 -0.529 -0.211 0.00 0.00 +0.194 C ATOM 2 N LIG 1 2.151 0.265 1.002 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.238 1.281 1.180 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.251 2.175 2.005 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.194 1.097 0.174 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.993 1.802 0.030 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.887 1.410 -0.981 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -1.530 0.299 -1.792 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.327 -0.386 -1.609 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.045 -1.435 -2.389 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.551 0.020 -0.627 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.926 -2.026 0.138 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.816 -2.670 0.722 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.866 -4.025 1.065 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.032 -4.754 0.849 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.092 -6.419 1.275 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.153 -4.137 0.303 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.101 -2.783 -0.042 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 2.774 -0.567 -2.483 0.00 0.00 +0.197 C ATOM 20 O LIG 1 2.908 -0.129 -1.140 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -3.232 2.109 -1.199 0.00 0.00 +0.131 C ATOM 22 C LIG 1 -3.329 3.543 -0.664 0.00 0.00 +0.053 C BRANCH 21 23 ATOM 23 C LIG 1 -4.238 1.205 -0.523 0.00 0.00 +0.095 A ATOM 24 N LIG 1 -4.285 1.075 0.854 0.00 0.00 -0.234 NA ATOM 25 C LIG 1 -5.264 0.232 1.115 0.00 0.00 +0.107 A ATOM 26 C LIG 1 -5.687 -0.217 2.465 0.00 0.00 +0.086 C ATOM 27 N LIG 1 -5.860 -0.186 -0.050 0.00 0.00 -0.337 N ATOM 28 C LIG 1 -6.968 -1.102 -0.162 0.00 0.00 +0.150 C ATOM 29 C LIG 1 -5.224 0.422 -1.093 0.00 0.00 +0.113 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 -3.463 2.197 -2.617 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 -2.688 2.650 -2.988 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 3.363 0.158 1.800 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 4.601 0.724 1.139 0.00 0.00 +0.059 A ATOM 34 N LIG 1 5.587 -0.151 0.804 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 6.685 0.360 0.195 0.00 0.00 +0.131 A ATOM 36 C LIG 1 6.855 1.705 -0.093 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 8.278 2.268 -0.869 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 5.845 2.588 0.264 0.00 0.00 +0.023 A ATOM 39 C LIG 1 4.702 2.094 0.889 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7