REMARK Name = BDB056093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 -0.826 0.360 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.168 0.535 1.003 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.591 1.000 0.791 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.197 1.203 2.032 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.498 1.637 2.165 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.208 1.875 0.989 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.618 1.677 -0.272 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.840 2.418 1.081 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.310 0.896 3.051 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.509 0.948 4.040 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.295 1.234 -0.378 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.087 0.472 2.551 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.134 0.107 3.223 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.093 1.449 0.380 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.130 0.517 0.232 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.648 -0.896 0.418 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.906 -1.164 1.377 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.133 2.787 1.063 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.543 3.922 0.584 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.367 3.796 -0.469 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.384 5.172 1.184 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.231 6.547 0.587 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.459 5.313 2.283 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.136 4.200 2.778 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.973 2.948 2.176 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.782 0.677 -1.159 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.132 -0.521 -1.737 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.798 -1.348 -1.245 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.005 1.770 -1.668 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.720 -0.641 -3.055 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 C LIG 1 4.262 -0.750 -3.064 0.00 0.00 +0.076 C ATOM 32 C LIG 1 4.746 -1.923 -2.207 0.00 0.00 +0.042 C ATOM 33 C LIG 1 4.930 0.553 -2.618 0.00 0.00 +0.042 C BRANCH 31 34 ATOM 34 O LIG 1 4.664 -1.014 -4.418 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 5.636 -1.007 -4.447 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 36 ATOM 36 C LIG 1 -1.515 -2.049 1.009 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -0.013 -3.920 0.079 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -1.450 -3.405 0.245 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -2.238 -4.445 1.071 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.110 -3.293 -1.141 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 7