REMARK Name = BDB005973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.185 1.467 1.108 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.482 1.629 -0.094 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.293 0.936 -0.329 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.805 0.022 0.614 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.549 -0.789 0.349 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.182 -1.111 1.590 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.478 -1.273 2.807 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.992 -1.151 2.809 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.115 -1.544 3.853 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.512 -0.160 1.808 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.700 0.553 2.047 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.831 -2.016 -0.521 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -0.851 -1.877 -1.922 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.119 -2.970 -2.751 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.371 -4.218 -2.190 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.698 -5.564 -3.209 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.356 -4.381 -0.808 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.090 -3.287 0.021 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.658 -1.091 1.595 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.178 0.349 1.800 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.498 0.632 1.079 0.00 0.00 +0.013 C ATOM 22 C LIG 1 4.444 -0.570 1.143 0.00 0.00 +0.060 C ATOM 23 C LIG 1 3.837 -1.850 0.553 0.00 0.00 +0.013 C ATOM 24 C LIG 1 2.316 -1.775 0.388 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.847 -0.305 0.597 0.00 0.00 +0.166 C ATOM 26 O LIG 1 6.837 -0.758 1.172 0.00 0.00 -0.292 OA BRANCH 25 27 ATOM 27 C LIG 1 6.067 0.492 -0.641 0.00 0.00 +0.020 A ATOM 28 C LIG 1 7.206 1.303 -0.697 0.00 0.00 +0.049 A ATOM 29 C LIG 1 7.458 2.055 -1.838 0.00 0.00 +0.124 A ATOM 30 F LIG 1 8.543 2.838 -1.886 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.602 2.007 -2.932 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.476 1.187 -2.889 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.210 0.425 -1.747 0.00 0.00 +0.011 A ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 35 ATOM 34 C LIG 1 -5.931 2.223 2.546 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -5.312 2.229 1.267 0.00 0.00 -0.491 OA ENDBRANCH 1 35 BRANCH 2 36 ATOM 36 O LIG 1 -3.866 2.520 -1.065 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.069 2.116 -1.741 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -4.686 1.549 -3.105 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -5.943 3.355 -1.905 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7