REMARK Name = BDB004501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.518 -0.822 -1.211 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.692 -1.565 -0.604 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.821 -0.509 -0.667 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.024 -0.793 0.214 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.176 -0.855 -0.575 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.432 -1.109 -0.064 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.524 -1.329 1.308 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.381 -1.305 2.122 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.060 -1.653 2.014 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.855 -0.670 -1.907 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.504 -0.709 -2.680 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.119 -1.045 1.574 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.492 -0.502 -2.081 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.939 -0.347 -3.160 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.046 0.849 -0.439 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.831 2.089 -0.955 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.111 3.441 -0.924 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -0.467 3.865 0.390 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.242 3.477 1.644 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -1.413 1.975 1.901 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -0.550 1.055 1.032 0.00 0.00 +0.023 C ATOM 22 N LIG 1 0.184 0.648 -1.271 0.00 0.00 -0.298 NA ATOM 23 H LIG 1 -0.075 0.832 -2.250 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 24 ATOM 24 C LIG 1 -1.011 -2.945 -1.163 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -1.462 -3.949 -0.288 0.00 0.00 +0.145 A ATOM 26 F LIG 1 -1.591 -3.668 1.019 0.00 0.00 -0.204 F ATOM 27 C LIG 1 -1.783 -5.227 -0.747 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 -2.345 -6.436 0.343 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -1.657 -5.532 -2.099 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -1.212 -4.553 -2.986 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -0.893 -3.272 -2.523 0.00 0.00 +0.007 A ENDBRANCH 2 24 BRANCH 1 33 ATOM 32 O LIG 1 2.046 -2.051 0.251 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 1.800 -1.027 -0.377 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.670 0.044 -0.465 0.00 0.00 -0.311 N ATOM 35 H LIG 1 2.213 0.895 -0.793 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 3.857 0.145 0.363 0.00 0.00 +0.073 C ATOM 37 C LIG 1 3.494 0.592 1.785 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.737 0.763 2.659 0.00 0.00 +0.033 C ATOM 39 C LIG 1 5.782 1.681 2.026 0.00 0.00 +0.115 C ATOM 40 C LIG 1 6.111 1.278 0.588 0.00 0.00 +0.033 C ATOM 41 C LIG 1 4.862 1.107 -0.277 0.00 0.00 +0.025 C BRANCH 39 42 ATOM 42 O LIG 1 5.334 3.034 2.062 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 4.507 3.110 1.560 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 4