REMARK Name = BDB007368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 0.119 0.865 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.597 0.768 -0.459 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.063 0.250 -0.628 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.174 1.274 -0.452 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.905 1.367 -1.639 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.974 2.225 -1.792 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.313 3.018 -0.694 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.597 2.936 0.514 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.633 4.117 -0.817 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.390 0.496 -2.585 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.724 0.378 -3.532 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.517 2.056 0.643 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.290 -0.199 -2.099 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.642 -1.013 -2.735 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -3.206 -0.922 0.400 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.823 -1.211 0.813 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.788 -1.631 1.744 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.368 2.267 -0.607 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.441 2.836 -1.893 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.678 2.034 -2.945 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.272 4.207 -2.101 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.390 4.875 -3.685 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.006 5.044 -1.021 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.913 4.502 0.264 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.090 3.127 0.471 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.177 -0.268 0.107 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.824 -0.213 -0.842 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.327 -0.047 1.167 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.722 -0.044 2.338 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 5.405 -0.486 0.270 0.00 0.00 +0.177 C ATOM 31 C LIG 1 4.753 -0.832 -1.071 0.00 0.00 +0.046 C ATOM 32 C LIG 1 3.249 -1.090 -0.937 0.00 0.00 +0.026 C ATOM 33 C LIG 1 2.613 -0.414 0.290 0.00 0.00 +0.073 C ATOM 34 C LIG 1 3.284 0.936 0.573 0.00 0.00 +0.026 C ATOM 35 C LIG 1 4.781 0.790 0.858 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 6.810 -0.227 0.103 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 7.616 -1.320 -0.054 0.00 0.00 +0.324 C ATOM 38 O LIG 1 7.236 -2.484 0.001 0.00 0.00 -0.249 OA BRANCH 37 40 ATOM 39 C LIG 1 9.790 -0.981 1.123 0.00 0.00 +0.035 C ATOM 40 C LIG 1 9.087 -0.914 -0.228 0.00 0.00 +0.158 C BRANCH 40 41 ATOM 41 N LIG 1 9.223 0.437 -0.820 0.00 0.00 -0.319 NA ATOM 42 H LIG 1 8.635 1.081 -0.289 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 10.182 0.764 -0.713 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 44 ATOM 44 C LIG 1 -3.967 -2.168 -0.101 0.00 0.00 +0.026 C BRANCH 44 45 ATOM 45 C LIG 1 -4.471 -3.207 0.948 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -5.343 -4.239 0.192 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.342 -2.535 2.029 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -3.321 -3.976 1.627 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 15 44 TORSDOF 9