REMARK Name = BDB007327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.814 -1.127 0.161 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.538 0.233 -0.557 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.427 1.330 0.015 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.231 1.852 -1.000 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.141 2.869 -0.792 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.241 3.376 0.504 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.444 2.858 1.538 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.546 3.346 2.784 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.360 4.647 0.822 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.958 1.212 -2.195 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.377 1.423 -3.090 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.531 1.828 1.305 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.949 0.267 -2.055 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.477 -0.378 -2.976 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.002 0.441 -0.442 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.379 -0.485 0.718 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.480 -1.662 0.452 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.472 -2.273 1.270 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.472 1.888 -0.380 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.485 2.642 -1.568 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.895 3.975 -1.565 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.884 4.875 -3.030 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.311 4.580 -0.384 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.317 3.845 0.799 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.902 2.510 0.803 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.840 -0.963 0.857 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.770 -0.446 -0.015 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.533 0.353 -0.587 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.148 -1.771 1.737 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.172 -0.789 0.092 0.00 0.00 +0.075 C ATOM 31 C LIG 1 4.881 -0.059 1.236 0.00 0.00 +0.053 C ATOM 32 C LIG 1 6.333 0.102 0.778 0.00 0.00 +0.116 C ATOM 33 C LIG 1 6.405 -0.447 -0.645 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.968 -0.388 -1.143 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 6.678 1.483 0.762 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 6.662 1.798 1.682 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.713 -2.116 -0.608 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.068 -4.438 0.295 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.198 -3.410 0.116 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.823 -3.096 1.484 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.281 -4.060 -0.774 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6