REMARK Name = BDB019205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.888 0.559 -0.747 0.00 0.00 +0.162 A ATOM 2 C LIG 1 3.565 0.594 -0.232 0.00 0.00 +0.135 A ATOM 3 C LIG 1 3.270 -0.015 1.071 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.940 0.160 1.284 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.829 -0.124 2.206 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -0.313 0.810 1.657 0.00 0.00 +0.089 C ATOM 7 N LIG 1 -1.688 0.295 1.582 0.00 0.00 -0.279 NA ATOM 8 C LIG 1 -2.064 0.127 0.155 0.00 0.00 +0.135 C ATOM 9 C LIG 1 -2.918 -1.070 -0.215 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.143 -0.630 -0.729 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.119 -1.494 -1.176 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.840 -2.858 -1.101 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.615 -3.326 -0.590 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.014 -3.994 -1.642 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.202 0.752 -0.720 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.979 1.319 -1.025 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.637 -2.429 -0.144 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.739 0.198 -0.644 0.00 0.00 +0.082 C ATOM 19 C LIG 1 -3.039 1.310 -0.201 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.849 2.507 -0.050 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.098 1.163 0.197 0.00 0.00 +0.135 C ATOM 22 N LIG 1 1.510 0.852 0.205 0.00 0.00 -0.262 N ATOM 23 C LIG 1 4.146 -0.650 1.934 0.00 0.00 +0.013 A ATOM 24 C LIG 1 5.450 -0.652 1.404 0.00 0.00 +0.019 A ATOM 25 N LIG 1 2.417 1.116 -0.734 0.00 0.00 -0.167 NA ATOM 26 C LIG 1 5.812 -0.073 0.132 0.00 0.00 +0.103 A ENDROOT BRANCH 18 27 ATOM 27 C LIG 1 -0.822 0.442 -2.143 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -0.813 1.717 -2.725 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.787 2.808 -1.950 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -0.880 1.882 -4.109 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -0.903 3.458 -4.804 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.955 0.769 -4.946 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.979 -0.504 -4.391 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.914 -0.664 -3.004 0.00 0.00 +0.007 A ENDBRANCH 18 27 BRANCH 1 36 ATOM 35 C LIG 1 4.350 1.436 -2.881 0.00 0.00 +0.277 C ATOM 36 O LIG 1 5.347 1.090 -1.926 0.00 0.00 -0.492 OA ENDBRANCH 1 36 BRANCH 26 37 ATOM 37 C LIG 1 7.229 -0.188 -0.283 0.00 0.00 +0.340 C ATOM 38 O LIG 1 7.658 -0.450 -1.386 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.060 0.041 0.750 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.949 -0.016 0.345 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 26 37 BRANCH 7 41 ATOM 41 C LIG 1 -2.166 -0.649 2.575 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.008 -0.100 3.963 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.139 -0.235 4.953 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.769 1.115 4.421 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 6