REMARK Name = BDB005975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.428 0.927 -0.662 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.396 -0.119 -0.301 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.799 0.152 -0.799 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.215 1.458 -1.069 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.527 1.703 -1.516 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -5.430 0.653 -1.705 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -5.015 -0.649 -1.397 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -2.274 2.603 -0.832 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -3.709 -0.901 -0.974 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.798 2.256 -0.809 0.00 0.00 +0.221 C ATOM 11 O LIG 1 0.025 3.170 -0.908 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.354 -0.457 1.188 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.589 0.513 2.177 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.540 0.177 3.533 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.258 -1.132 3.913 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.197 -1.544 5.582 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.026 -2.110 2.950 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.075 -1.774 1.595 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 3.825 0.210 -0.594 0.00 0.00 +0.025 C ATOM 20 C LIG 1 3.252 1.312 0.325 0.00 0.00 +0.008 C ATOM 21 C LIG 1 1.755 1.108 0.582 0.00 0.00 +0.023 C ATOM 22 C LIG 1 1.001 0.554 -0.641 0.00 0.00 +0.077 C ATOM 23 C LIG 1 1.723 0.889 -1.952 0.00 0.00 +0.023 C ATOM 24 C LIG 1 3.153 0.333 -1.982 0.00 0.00 +0.008 C BRANCH 19 25 ATOM 25 C LIG 1 5.401 0.205 -0.653 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 C LIG 1 6.028 0.065 0.750 0.00 0.00 -0.013 A ATOM 27 C LIG 1 5.593 -0.932 1.643 0.00 0.00 +0.044 A ATOM 28 C LIG 1 6.176 -1.063 2.900 0.00 0.00 +0.124 A ATOM 29 F LIG 1 5.736 -2.016 3.732 0.00 0.00 -0.205 F ATOM 30 C LIG 1 7.208 -0.228 3.303 0.00 0.00 +0.038 A ATOM 31 C LIG 1 7.675 0.747 2.428 0.00 0.00 +0.003 A ATOM 32 C LIG 1 7.096 0.887 1.162 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 34 ATOM 33 C LIG 1 6.103 -0.722 -3.013 0.00 0.00 +0.007 C ATOM 34 C LIG 1 5.976 -0.961 -1.512 0.00 0.00 +0.036 C ENDBRANCH 25 34 BRANCH 25 35 ATOM 35 O LIG 1 5.822 1.443 -1.237 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 5.535 2.159 -0.645 0.00 0.00 +0.211 HD ENDBRANCH 25 35 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 37 ATOM 37 O LIG 1 -6.712 0.798 -2.163 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -7.066 2.059 -2.720 0.00 0.00 +0.277 C ENDBRANCH 6 37 BRANCH 7 39 ATOM 39 O LIG 1 -5.821 -1.747 -1.563 0.00 0.00 -0.486 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.905 -1.786 -0.620 0.00 0.00 +0.167 C ATOM 41 C LIG 1 -6.574 -2.825 0.449 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -8.164 -2.185 -1.382 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 9