REMARK Name = BDB006131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.478 -0.164 -0.782 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.923 1.240 -1.007 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -1.839 2.095 -1.337 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.849 3.244 -1.748 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.663 1.269 -1.151 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.645 1.461 -1.267 0.00 0.00 -0.165 NA ATOM 7 N LIG 1 1.159 0.239 -0.954 0.00 0.00 -0.258 N ATOM 8 C LIG 1 0.185 -0.738 -0.746 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.002 -0.040 -0.817 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.802 0.934 2.099 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.647 -0.283 1.831 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.921 -0.784 0.533 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -3.707 -1.959 0.431 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.197 -2.621 1.557 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.909 -2.125 2.819 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.499 -2.939 4.215 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.141 -0.973 2.958 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -4.300 1.597 -1.120 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -4.811 2.862 -0.746 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -4.010 3.955 -0.088 0.00 0.00 +0.045 C ATOM 21 C LIG 1 -6.180 3.146 -0.948 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -7.053 2.190 -1.458 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.563 0.934 -1.775 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 -7.627 -0.268 -2.397 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -5.209 0.639 -1.609 0.00 0.00 +0.043 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 0.497 -2.192 -0.520 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -0.239 -3.077 -1.528 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.194 -2.633 0.910 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 2.603 0.072 -1.058 0.00 0.00 +0.239 C BRANCH 29 30 ATOM 30 C LIG 1 3.287 -0.108 0.283 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.684 -0.110 0.282 0.00 0.00 -0.290 N ATOM 32 C LIG 1 5.348 -0.415 1.553 0.00 0.00 +0.203 C ATOM 33 C LIG 1 6.870 -0.206 1.649 0.00 0.00 +0.233 C ATOM 34 O LIG 1 7.447 -0.319 2.732 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.560 0.023 0.459 0.00 0.00 -0.302 N ATOM 36 C LIG 1 8.977 0.329 0.534 0.00 0.00 +0.132 C ATOM 37 C LIG 1 6.841 0.488 -0.719 0.00 0.00 +0.126 C ATOM 38 C LIG 1 5.514 -0.240 -0.911 0.00 0.00 +0.127 C ATOM 39 O LIG 1 2.660 -0.261 1.331 0.00 0.00 -0.274 OA ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 5