REMARK Name = BDB009689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.683 -0.383 -0.137 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.714 -0.723 0.229 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.740 0.442 0.178 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.475 1.334 -1.036 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.029 1.834 -1.167 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.226 3.061 -0.268 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.032 0.783 -0.803 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.211 1.018 -1.084 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.238 -1.923 -0.574 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.857 -2.987 0.108 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.364 -4.087 -0.590 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.265 -4.131 -1.977 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.887 -5.484 -2.837 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.666 -3.084 -2.672 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.159 -1.985 -1.973 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.971 1.243 1.458 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.046 1.321 2.507 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.328 2.064 3.657 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.169 2.143 4.927 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.535 2.744 3.784 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.467 2.682 2.753 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.187 1.940 1.604 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.755 -1.362 0.279 0.00 0.00 +0.117 C BRANCH 23 25 ATOM 24 C LIG 1 2.261 -2.088 -2.161 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.824 -1.691 -0.804 0.00 0.00 +0.022 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.376 -1.080 1.703 0.00 0.00 +0.176 C ATOM 27 C LIG 1 3.387 -2.176 2.103 0.00 0.00 +0.052 C BRANCH 26 28 ATOM 28 C LIG 1 3.095 0.285 1.830 0.00 0.00 +0.420 C ATOM 29 F LIG 1 4.133 0.395 0.973 0.00 0.00 -0.168 F ATOM 30 F LIG 1 2.268 1.335 1.645 0.00 0.00 -0.168 F ATOM 31 F LIG 1 3.617 0.425 3.079 0.00 0.00 -0.168 F ENDBRANCH 26 28 BRANCH 26 32 ATOM 32 O LIG 1 1.298 -1.184 2.680 0.00 0.00 -0.378 OA ATOM 33 H LIG 1 1.102 -2.126 2.823 0.00 0.00 +0.211 HD ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 0.250 2.234 -2.642 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -0.710 3.250 -3.193 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.815 3.015 -3.654 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.248 4.510 -3.116 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -0.962 5.061 -3.501 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10