REMARK Name = BDB011582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.458 -0.867 0.109 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.470 0.112 0.034 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.277 -0.522 0.310 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.120 -0.021 0.322 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.000 -1.067 0.927 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.625 -2.404 1.117 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.322 -2.739 0.863 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.022 -3.684 1.052 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.372 -3.285 1.547 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.611 -1.815 0.543 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.929 -2.047 0.404 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.315 -0.653 1.311 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.484 -1.215 0.756 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -4.477 -2.278 -0.310 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.739 -0.769 1.212 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.840 0.232 2.178 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.684 0.789 2.708 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -4.798 2.027 3.898 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -3.431 0.352 2.284 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -1.606 0.366 -1.086 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.175 1.629 -1.381 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -2.388 2.700 -0.344 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.613 1.898 -2.693 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.483 0.946 -3.702 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -3.021 1.309 -5.295 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.926 -0.293 -3.427 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.496 -0.581 -2.131 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 4.758 -0.292 0.914 0.00 0.00 +0.131 A ATOM 29 C LIG 1 3.888 -0.678 -0.119 0.00 0.00 +0.062 A ATOM 30 C LIG 1 4.425 -0.965 -1.380 0.00 0.00 +0.053 A ATOM 31 C LIG 1 5.789 -0.810 -1.603 0.00 0.00 +0.124 A ATOM 32 F LIG 1 6.290 -1.072 -2.817 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.642 -0.382 -0.591 0.00 0.00 +0.042 A ATOM 34 C LIG 1 6.125 -0.118 0.675 0.00 0.00 +0.049 A BRANCH 28 36 ATOM 35 C LIG 1 4.354 -1.156 3.002 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.277 0.001 2.166 0.00 0.00 -0.494 OA ENDBRANCH 28 36 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 1.609 1.520 -0.327 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.008 1.722 -1.789 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.492 2.327 0.623 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 5