REMARK Name = BDB005202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.208 -0.887 -0.812 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.856 -1.394 0.192 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.886 -0.243 0.264 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -2.615 -0.140 1.583 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.990 -0.204 1.355 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.921 -0.106 2.367 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.431 0.059 3.661 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.050 0.115 3.917 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.537 0.211 4.971 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.240 -0.364 0.001 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.152 -0.425 -0.426 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.127 0.012 2.872 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.063 -0.392 -0.734 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.986 -0.501 -1.950 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.028 0.980 -0.109 0.00 0.00 +0.105 C ATOM 16 N LIG 1 -0.194 0.492 -1.235 0.00 0.00 -0.297 NA ATOM 17 H LIG 1 -0.822 0.371 -2.034 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.419 -2.780 -0.068 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.720 -3.617 1.019 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.504 -3.176 2.268 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.239 -4.897 0.828 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.602 -5.910 2.175 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.475 -5.366 -0.461 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.197 -4.546 -1.554 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.678 -3.265 -1.358 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 15 26 ATOM 26 C LIG 1 -1.759 2.285 -0.384 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -2.152 2.698 -1.667 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.850 3.896 -1.856 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.169 4.701 -0.767 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.788 4.312 0.513 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.087 3.117 0.701 0.00 0.00 +0.005 A ENDBRANCH 15 26 BRANCH 1 33 ATOM 32 O LIG 1 1.990 -1.402 0.798 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 1.631 -0.803 -0.205 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.462 0.002 -0.962 0.00 0.00 -0.311 N ATOM 35 H LIG 1 1.938 0.653 -1.548 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 3.808 0.353 -0.549 0.00 0.00 +0.073 C ATOM 37 C LIG 1 4.339 1.483 -1.432 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.706 1.988 -0.974 0.00 0.00 +0.033 C ATOM 39 C LIG 1 6.530 0.930 -0.236 0.00 0.00 +0.115 C ATOM 40 C LIG 1 6.235 -0.473 -0.743 0.00 0.00 +0.033 C ATOM 41 C LIG 1 4.756 -0.855 -0.620 0.00 0.00 +0.025 C BRANCH 39 42 ATOM 42 O LIG 1 7.915 1.198 -0.411 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 8.085 2.114 -0.134 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 5