REMARK Name = BDB023468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.265 0.837 -0.057 0.00 0.00 +0.194 C ATOM 2 N LIG 1 1.631 -0.595 0.164 0.00 0.00 -0.254 N ATOM 3 C LIG 1 0.505 -1.386 0.336 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.489 -2.603 0.382 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.652 -0.509 0.454 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.972 -0.846 0.718 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.916 0.189 0.842 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.462 1.525 0.692 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.123 1.821 0.423 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.750 3.099 0.282 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.212 0.796 0.290 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.372 1.293 -1.535 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.376 2.659 -1.886 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.433 3.077 -3.222 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.450 2.135 -4.243 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.514 2.645 -5.884 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.382 0.782 -3.936 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.319 0.371 -2.599 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 3.061 2.320 0.666 0.00 0.00 +0.197 C ATOM 20 O LIG 1 1.859 1.633 0.962 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -4.402 -0.098 1.069 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -4.650 -1.267 2.027 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -5.061 -0.299 -0.310 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -4.764 -1.582 -1.148 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -6.196 -1.458 -1.706 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -6.563 -0.706 -0.408 0.00 0.00 +0.007 C ENDBRANCH 21 23 BRANCH 21 27 ATOM 27 O LIG 1 -4.988 1.045 1.709 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 -5.728 1.366 1.154 0.00 0.00 +0.211 HD ENDBRANCH 21 27 ENDBRANCH 7 21 BRANCH 2 29 ATOM 29 C LIG 1 2.970 -1.187 0.381 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 3.689 -0.654 1.624 0.00 0.00 -0.026 A ATOM 31 C LIG 1 5.009 -0.171 1.604 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.627 0.279 2.775 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.939 0.239 3.985 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 5.701 0.799 5.420 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 3.639 -0.250 4.036 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.023 -0.701 2.866 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 3.805 -1.308 -0.894 0.00 0.00 +0.147 C BRANCH 37 38 ATOM 38 C LIG 1 3.306 -2.227 -1.985 0.00 0.00 +0.307 C ATOM 39 O LIG 1 3.836 -2.220 -3.093 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.289 -3.065 -1.725 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 1.823 -3.052 -0.858 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 2 29 TORSDOF 10