REMARK Name = BDB060010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.591 -1.393 0.348 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.868 0.038 -0.164 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.825 0.882 0.654 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.891 1.275 -0.158 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.928 2.061 0.297 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.881 2.460 1.632 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.825 2.068 2.472 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.143 3.446 2.265 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.737 0.753 -1.431 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.378 0.880 -2.202 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.787 1.267 1.984 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.578 -0.004 -1.536 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.199 -0.569 -2.548 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.430 0.582 -0.314 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.325 -0.071 0.864 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.522 -1.203 1.346 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.073 -2.041 1.365 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.290 2.076 -0.556 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.140 3.030 0.459 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.082 2.640 1.740 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.046 4.393 0.167 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.144 5.547 1.432 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.098 4.834 -1.153 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.247 3.906 -2.180 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.343 2.543 -1.885 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.697 -0.603 0.402 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.632 0.384 0.162 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.338 1.351 0.200 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.920 -1.803 0.262 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.942 0.086 -0.403 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.951 1.179 -0.010 0.00 0.00 +0.025 C ATOM 32 C LIG 1 6.070 1.386 -1.038 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.409 0.106 -1.792 0.00 0.00 +0.115 C ATOM 34 C LIG 1 5.199 -0.443 -2.553 0.00 0.00 +0.033 C ATOM 35 C LIG 1 3.853 -0.065 -1.924 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 6.846 -0.880 -0.860 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.669 -0.558 -0.451 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.823 -2.137 0.904 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.829 -3.879 2.513 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.683 -3.649 1.256 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -4.100 -4.191 1.547 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.091 -4.451 0.086 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6