REMARK Name = BDB016860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.921 -0.831 -0.269 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.954 0.181 -0.823 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.315 -0.373 -0.316 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.146 -1.483 0.442 0.00 0.00 +0.150 A ATOM 5 N LIG 1 1.325 -1.948 0.906 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 2.242 -1.121 0.411 0.00 0.00 +0.139 A ATOM 7 N LIG 1 1.653 -0.119 -0.370 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -1.250 -1.828 0.516 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.718 -2.790 1.103 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 -5.643 1.028 -2.990 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -5.164 0.116 -1.890 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -6.061 -0.708 -1.141 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -5.535 -1.514 -0.148 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -6.622 -2.169 0.389 0.00 0.00 +0.169 A ATOM 15 N LIG 1 -7.716 -1.798 -0.250 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 -4.179 -1.575 0.154 0.00 0.00 +0.118 A ATOM 17 C LIG 1 -3.293 -0.818 -0.526 0.00 0.00 +0.055 A ATOM 18 N LIG 1 -7.363 -0.880 -1.208 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -3.845 0.047 -1.581 0.00 0.00 +0.032 A BRANCH 14 20 ATOM 20 C LIG 1 -6.533 -3.140 1.499 0.00 0.00 +0.289 C ATOM 21 F LIG 1 -5.845 -2.617 2.553 0.00 0.00 -0.241 F ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 -1.213 1.596 -0.326 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.413 1.876 1.038 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.636 3.184 1.475 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.659 4.227 0.553 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.928 5.838 1.090 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.460 3.974 -0.801 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.237 2.666 -1.239 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 3.646 -1.174 0.658 0.00 0.00 +0.005 C ATOM 30 C LIG 1 4.254 -0.730 1.985 0.00 0.00 +0.122 C ATOM 31 N LIG 1 5.623 -1.221 2.237 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 6.208 -0.550 3.394 0.00 0.00 +0.105 C ATOM 33 C LIG 1 6.460 -1.065 1.045 0.00 0.00 +0.088 C ATOM 34 C LIG 1 5.903 -1.905 -0.115 0.00 0.00 +0.043 C ATOM 35 C LIG 1 4.416 -1.762 -0.280 0.00 0.00 -0.017 C ENDBRANCH 6 29 BRANCH 7 36 ATOM 36 C LIG 1 2.253 0.988 -1.107 0.00 0.00 +0.083 C ATOM 37 C LIG 1 3.132 1.908 -0.261 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.951 0.547 -2.392 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5