REMARK Name = BDB016640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.593 1.596 0.678 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.790 0.437 0.540 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.460 0.713 0.187 0.00 0.00 +0.097 A ATOM 4 C LIG 1 4.010 2.071 -0.005 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.681 2.010 -0.325 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.770 2.940 -0.610 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.428 2.531 -0.330 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.061 1.202 -1.018 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.215 0.687 -0.447 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.010 -0.779 -0.249 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.931 -1.414 0.770 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.607 -2.484 0.177 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.503 -3.272 0.868 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.715 -2.961 2.211 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.044 -1.890 2.828 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.822 -3.905 3.132 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -2.252 -2.600 -1.159 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -2.624 -3.272 -1.814 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.139 -1.106 2.105 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.480 -0.869 0.168 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.340 -1.619 -1.533 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -0.924 -1.440 -2.666 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 1.143 0.116 -0.807 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.401 0.669 -0.357 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.761 3.232 0.121 0.00 0.00 +0.016 A ATOM 26 N LIG 1 3.435 -0.131 -0.026 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.093 2.931 0.475 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 1.064 -2.269 0.302 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.570 -3.012 -0.773 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.543 -2.497 -2.010 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.089 -4.296 -0.590 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.692 -5.198 -1.928 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 2.114 -4.868 0.680 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.618 -4.151 1.765 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.100 -2.866 1.578 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.809 2.390 1.196 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.026 1.470 1.049 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.413 0.194 1.221 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.363 0.263 1.452 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.375 1.120 -1.243 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 C LIG 1 -3.713 1.142 -0.474 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -4.873 1.560 -1.401 0.00 0.00 +0.033 C ATOM 43 C LIG 1 -5.201 3.038 -1.248 0.00 0.00 +0.160 C ATOM 44 O LIG 1 -5.603 3.381 0.078 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -5.025 2.587 1.115 0.00 0.00 +0.160 C ATOM 46 C LIG 1 -3.641 2.072 0.753 0.00 0.00 +0.033 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5