REMARK Name = BDB001337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.564 1.009 -0.346 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.876 0.078 0.667 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.823 -0.812 1.455 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.594 -0.642 2.822 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.295 -1.323 3.795 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.285 -2.202 3.363 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.559 -2.370 1.996 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.203 -3.084 4.523 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.621 0.318 3.024 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.300 0.657 3.919 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.832 -1.663 1.031 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.175 0.851 1.825 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.353 1.746 1.728 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.757 -0.611 -0.158 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.477 0.380 -1.316 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.501 1.456 -1.260 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.029 2.287 -0.869 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.059 -2.024 -0.646 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.547 -3.116 0.073 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.209 -2.884 1.159 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.811 -4.430 -0.316 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.173 -5.755 0.578 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.597 -4.677 -1.438 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.121 -3.608 -2.164 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.858 -2.292 -1.771 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.941 0.996 -1.234 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.961 0.065 -1.293 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.741 -0.856 -1.650 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.135 2.206 -1.150 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.354 0.480 -1.345 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.280 -0.567 -0.699 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 5.718 -0.302 -0.881 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 6.113 1.003 -0.324 0.00 0.00 +0.084 C ATOM 34 C LIG 1 7.615 1.093 -0.056 0.00 0.00 +0.015 C ATOM 35 C LIG 1 8.057 0.060 0.979 0.00 0.00 +0.002 C ATOM 36 C LIG 1 7.157 -1.175 0.984 0.00 0.00 +0.015 C ATOM 37 C LIG 1 6.542 -1.420 -0.392 0.00 0.00 +0.084 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.354 2.181 0.279 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -5.015 4.052 0.217 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -4.347 2.954 -0.638 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -5.450 2.022 -1.169 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.647 3.634 -1.825 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7