REMARK Name = BDB051174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.598 -0.595 -0.008 0.00 0.00 +0.131 A ATOM 2 N LIG 1 -0.650 -1.083 0.075 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -1.666 -0.217 0.028 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -1.507 1.108 -0.084 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.260 1.603 -0.147 0.00 0.00 +0.128 A ATOM 6 C LIG 1 0.830 0.756 -0.131 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.070 2.995 -0.280 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.332 3.752 -0.434 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -1.022 5.238 -0.671 0.00 0.00 +0.178 C ATOM 10 O LIG 1 -0.231 5.785 0.397 0.00 0.00 -0.377 OA ATOM 11 C LIG 1 1.014 5.075 0.498 0.00 0.00 +0.178 C ATOM 12 C LIG 1 0.795 3.578 0.772 0.00 0.00 +0.134 C ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 N LIG 1 1.608 -1.560 0.039 0.00 0.00 -0.283 N ATOM 14 H LIG 1 1.163 -2.467 0.114 0.00 0.00 +0.155 HD BRANCH 13 20 ATOM 15 C LIG 1 6.358 -2.910 0.100 0.00 0.00 +0.065 C ATOM 16 C LIG 1 5.063 -2.198 0.072 0.00 0.00 +0.035 A ATOM 17 N LIG 1 4.973 -0.837 0.019 0.00 0.00 -0.280 N ATOM 18 H LIG 1 5.729 -0.160 -0.009 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 3.713 -0.380 0.003 0.00 0.00 -0.158 NA ATOM 20 C LIG 1 2.953 -1.477 0.038 0.00 0.00 +0.146 A ATOM 21 C LIG 1 3.760 -2.642 0.086 0.00 0.00 +0.068 A ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 N LIG 1 -2.994 -0.634 0.098 0.00 0.00 -0.283 N ATOM 23 H LIG 1 -3.584 0.184 0.042 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.625 -1.877 0.206 0.00 0.00 +0.035 A ATOM 25 C LIG 1 -5.030 -1.913 0.258 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -5.718 -3.125 0.369 0.00 0.00 +0.078 A ATOM 27 CL LIG 1 -7.439 -3.119 0.427 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -5.010 -4.319 0.432 0.00 0.00 +0.142 A ATOM 29 F LIG 1 -5.648 -5.494 0.540 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -3.623 -4.312 0.385 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -2.938 -3.097 0.274 0.00 0.00 +0.026 A ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 5