REMARK Name = BDB007407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.159 1.923 -1.971 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.181 1.011 -0.830 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.331 0.094 -0.834 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -0.948 -1.012 0.177 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.703 -2.305 -0.109 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.437 -2.676 1.019 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.232 -3.804 1.069 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.296 -4.588 -0.083 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -2.582 -4.221 -1.235 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -2.657 -4.967 -2.347 0.00 0.00 -0.204 F ATOM 11 CL LIG 1 -4.271 -6.008 -0.080 0.00 0.00 -0.081 Cl ATOM 12 N LIG 1 -2.250 -1.753 2.029 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -2.652 -1.791 2.955 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -1.787 -3.073 -1.261 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.375 -0.744 1.649 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -0.995 0.141 2.398 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 0.614 -1.027 0.157 0.00 0.00 +0.066 C ATOM 18 C LIG 1 1.020 0.137 -0.786 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 1.267 -2.378 -0.106 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.569 -2.855 -1.391 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.156 -4.112 -1.562 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.511 -4.673 -3.149 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.453 -4.912 -0.463 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.157 -4.455 0.818 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.567 -3.202 0.995 0.00 0.00 +0.004 A ENDBRANCH 17 19 BRANCH 18 26 ATOM 26 C LIG 1 2.267 0.892 -0.254 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.408 0.111 -0.178 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.373 -0.870 -0.421 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.289 2.086 0.033 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.664 0.647 0.313 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.388 1.456 -0.763 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.764 1.963 -0.331 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.621 0.854 -0.023 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.800 0.392 -0.861 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.730 2.891 0.887 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.058 3.342 1.161 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.603 2.531 1.168 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 18 26 BRANCH 3 38 ATOM 38 C LIG 1 -2.724 0.751 -0.699 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -2.902 1.806 0.399 0.00 0.00 +0.005 C BRANCH 39 40 ATOM 40 C LIG 1 -4.207 2.593 0.233 0.00 0.00 -0.011 C ATOM 41 C LIG 1 -5.473 1.749 0.376 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -6.574 2.744 0.742 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -5.867 4.020 1.197 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.396 3.651 1.319 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 11