REMARK Name = BDB007462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 -0.932 -0.686 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.235 0.455 -0.070 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.741 0.738 -0.366 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.689 0.771 0.821 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.278 2.033 0.903 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.191 2.375 1.878 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.522 1.392 2.808 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.943 0.112 2.749 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.665 1.751 4.046 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.812 2.844 -0.117 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.064 3.813 -0.274 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.020 -0.209 1.745 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.890 2.184 -0.919 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.324 2.682 -1.875 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.168 -0.357 -1.391 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.889 -0.891 -1.886 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.992 -1.841 -2.245 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.233 0.668 1.357 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.412 1.986 1.810 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.182 3.002 0.963 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.850 2.262 3.105 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.065 3.887 3.628 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.122 1.218 3.980 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.962 -0.099 3.550 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.521 -0.374 2.252 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.302 -0.405 -1.432 0.00 0.00 -0.314 N ATOM 27 H LIG 1 2.001 0.561 -1.503 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.391 -1.379 -1.087 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.658 -2.582 -1.137 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 3.650 -0.712 -1.877 0.00 0.00 +0.107 C BRANCH 30 35 ATOM 31 C LIG 1 5.711 0.264 3.177 0.00 0.00 +0.104 C ATOM 32 N LIG 1 4.753 -0.291 2.223 0.00 0.00 -0.305 NA ATOM 33 C LIG 1 5.309 -1.474 1.550 0.00 0.00 +0.084 C ATOM 34 C LIG 1 4.541 -1.804 0.272 0.00 0.00 +0.020 C ATOM 35 C LIG 1 4.718 -0.682 -0.765 0.00 0.00 +0.009 C ATOM 36 C LIG 1 4.863 0.696 -0.088 0.00 0.00 +0.020 C ATOM 37 C LIG 1 4.228 0.728 1.302 0.00 0.00 +0.084 C ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 38 ATOM 38 C LIG 1 -3.110 0.100 -2.525 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.987 -0.989 -3.215 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -5.024 -1.554 -2.227 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.753 -0.317 -4.375 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.162 -2.144 -3.792 0.00 0.00 +0.010 C ENDBRANCH 38 39 ENDBRANCH 15 38 TORSDOF 6