REMARK Name = BDB023536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.846 -0.024 0.638 0.00 0.00 +0.194 C ATOM 2 N LIG 1 3.046 0.700 -0.630 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.897 1.367 -1.028 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.762 2.164 -1.937 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.831 1.016 -0.096 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.501 1.398 -0.112 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.347 0.954 0.924 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -0.789 0.132 1.931 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.564 -0.226 1.913 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.046 -1.007 2.887 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.379 0.223 0.897 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 3.683 0.494 1.818 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.869 1.877 2.029 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.608 2.348 3.118 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.160 1.447 4.023 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 6.067 2.027 5.364 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 4.973 0.079 3.852 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.234 -0.393 2.762 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 4.031 -1.977 -0.203 0.00 0.00 +0.197 C ATOM 20 O LIG 1 2.897 -1.441 0.451 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -2.832 1.341 0.906 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -3.514 1.251 2.283 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -3.596 0.555 -0.209 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -5.063 1.002 -0.400 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -6.073 0.034 0.212 0.00 0.00 +0.106 C ATOM 26 N LIG 1 -5.925 -1.322 -0.328 0.00 0.00 -0.319 N ATOM 27 C LIG 1 -4.601 -1.683 -0.845 0.00 0.00 +0.106 C ATOM 28 C LIG 1 -3.506 -0.974 -0.055 0.00 0.00 +0.025 C BRANCH 26 29 ATOM 29 C LIG 1 -7.000 -2.192 -0.417 0.00 0.00 +0.086 C ATOM 30 N LIG 1 -8.098 -2.062 0.252 0.00 0.00 -0.290 NA ATOM 31 H LIG 1 -8.044 -1.248 0.862 0.00 0.00 +0.188 HD ATOM 32 C LIG 1 -6.921 -3.404 -1.324 0.00 0.00 +0.082 C ENDBRANCH 26 29 ENDBRANCH 21 23 BRANCH 21 33 ATOM 33 O LIG 1 -2.896 2.735 0.555 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -2.255 3.209 1.114 0.00 0.00 +0.211 HD ENDBRANCH 21 33 ENDBRANCH 7 21 BRANCH 2 35 ATOM 35 C LIG 1 4.355 1.101 -1.143 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 4.758 0.449 -2.451 0.00 0.00 +0.059 A ATOM 37 N LIG 1 5.796 -0.430 -2.400 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 6.181 -1.014 -3.563 0.00 0.00 +0.131 A ATOM 39 C LIG 1 5.582 -0.764 -4.786 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 6.126 -1.547 -6.212 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 4.529 0.138 -4.829 0.00 0.00 +0.023 A ATOM 42 C LIG 1 4.113 0.756 -3.649 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8