REMARK Name = BDB004535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.455 -0.636 0.331 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.633 0.446 0.195 0.00 0.00 +0.068 C ATOM 3 C LIG 1 -1.761 -0.078 1.105 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.103 0.591 0.874 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.529 1.198 2.058 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.711 1.903 2.162 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.489 2.006 1.011 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.075 1.424 -0.199 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.976 2.871 1.067 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.592 1.008 3.057 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.653 1.368 3.999 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.870 0.716 -0.275 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.499 0.289 2.601 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.518 0.007 3.271 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.670 -1.628 0.912 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.294 -2.153 -0.407 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.026 -3.643 -0.668 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.909 -4.479 0.605 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.711 -3.878 1.746 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.303 -2.437 2.082 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.203 -1.878 0.822 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.165 -2.074 1.757 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.185 1.883 0.396 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.716 2.292 1.388 0.00 0.00 +0.027 A ATOM 25 C LIG 1 1.071 3.635 1.496 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 2.174 4.150 2.705 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 0.515 4.539 0.609 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -0.359 4.191 -0.361 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -0.690 2.882 -0.442 0.00 0.00 +0.114 A ENDBRANCH 2 23 BRANCH 1 31 ATOM 30 O LIG 1 0.825 -1.738 -1.832 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 1.140 -0.861 -1.034 0.00 0.00 +0.231 C ATOM 32 N LIG 1 2.117 0.082 -1.313 0.00 0.00 -0.311 N ATOM 33 H LIG 1 2.424 0.690 -0.564 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 2.913 0.025 -2.534 0.00 0.00 +0.073 C ATOM 35 C LIG 1 4.027 -1.020 -2.414 0.00 0.00 +0.025 C ATOM 36 C LIG 1 5.076 -0.659 -1.358 0.00 0.00 +0.033 C ATOM 37 C LIG 1 5.262 0.849 -1.169 0.00 0.00 +0.115 C ATOM 38 C LIG 1 4.925 1.629 -2.433 0.00 0.00 +0.033 C ATOM 39 C LIG 1 3.477 1.413 -2.882 0.00 0.00 +0.025 C BRANCH 37 40 ATOM 40 O LIG 1 6.598 1.124 -0.769 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 7.194 0.843 -1.485 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 1 31 TORSDOF 4