REMARK Name = BDB005183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.819 -1.370 0.479 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.917 0.055 -0.128 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.893 0.112 -1.289 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.900 1.034 -1.001 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.935 1.305 -1.870 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.946 0.609 -3.078 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.943 -0.327 -3.388 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.209 0.900 -4.212 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.684 1.599 0.243 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.258 2.305 0.681 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.904 -0.583 -2.488 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.530 1.106 0.840 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.102 1.472 1.922 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.452 0.385 -0.475 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.287 -0.262 0.710 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.453 -1.516 1.020 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.026 -2.284 0.533 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.145 1.831 -0.846 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.472 2.755 0.010 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.860 2.380 1.237 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.728 4.069 -0.395 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.512 5.175 0.668 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.368 4.493 -1.671 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.237 3.594 -2.545 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.485 2.280 -2.138 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.732 -0.604 0.314 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.678 0.254 0.827 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.345 1.089 1.303 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.991 -1.552 -0.426 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.074 0.210 0.417 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.263 0.909 -0.934 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.712 0.849 -1.432 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.747 0.785 -0.304 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.245 1.482 0.955 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.964 0.843 1.502 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 7.019 -0.583 -0.011 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.693 -0.610 0.691 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.901 -1.715 1.525 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.865 -3.853 2.522 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.111 -3.216 1.889 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -4.261 -3.291 2.917 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.523 -4.032 0.650 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6