REMARK Name = BDB006113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.711 -0.129 0.273 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.053 -1.490 -0.229 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -0.984 -2.124 -0.906 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -0.913 -3.259 -1.348 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.076 -1.139 -0.884 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.309 -1.086 -1.365 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.753 0.130 -0.947 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.792 0.858 -0.238 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.306 0.019 -0.209 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.455 1.830 1.884 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.326 1.879 0.384 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.546 0.970 -0.374 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.597 1.072 -1.787 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.362 2.047 -2.429 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.110 2.935 -1.673 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.062 4.137 -2.452 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.102 2.849 -0.284 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.333 -2.077 -0.037 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -3.909 -2.924 -0.999 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -3.308 -3.108 -2.185 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -5.165 -3.497 -0.789 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -5.878 -4.516 -1.982 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -5.873 -3.229 0.381 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.325 -2.377 1.336 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.068 -1.801 1.125 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 1.022 2.246 0.297 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.462 2.424 1.706 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.463 3.303 -0.654 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 3.091 0.551 -1.374 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 C LIG 1 4.180 -0.459 -1.089 0.00 0.00 -0.012 A ATOM 31 C LIG 1 4.686 -0.687 0.287 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.710 -1.634 0.481 0.00 0.00 +0.049 A ATOM 33 C LIG 1 6.227 -1.899 1.752 0.00 0.00 +0.026 A ATOM 34 C LIG 1 5.728 -1.217 2.858 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.716 -0.275 2.690 0.00 0.00 +0.001 A ATOM 36 N LIG 1 6.236 -2.328 -0.614 0.00 0.00 -0.322 N ATOM 37 H LIG 1 6.969 -3.011 -0.486 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 5.812 -2.145 -1.896 0.00 0.00 +0.249 A ATOM 39 O LIG 1 6.304 -2.747 -2.844 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 4.201 -0.013 1.416 0.00 0.00 +0.010 A ATOM 41 C LIG 1 4.730 -1.158 -2.100 0.00 0.00 +0.076 A ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 5