REMARK Name = BDB005459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.167 -0.772 -0.655 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.401 -0.301 0.423 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.104 -0.411 0.024 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.277 -0.193 0.524 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.040 -0.750 -0.640 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.208 -1.206 -1.695 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.524 -1.785 -2.722 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.131 -0.958 -1.223 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.393 -1.159 -1.662 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.423 -0.739 -0.727 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.076 -0.283 -2.025 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.421 0.286 -2.896 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.462 -0.465 -2.108 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.138 -0.083 -3.337 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.223 -0.828 -1.010 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.653 -1.094 0.171 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.599 -1.519 1.544 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.219 -1.064 0.306 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.639 1.270 0.772 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.179 1.728 1.999 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -2.399 0.833 3.189 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -2.490 3.094 2.148 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.298 3.994 1.101 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.693 5.654 1.316 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.791 3.554 -0.112 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.466 2.207 -0.274 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 4.376 -1.679 0.112 0.00 0.00 +0.149 A ATOM 28 C LIG 1 3.629 -0.833 -0.708 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.302 -0.049 -1.651 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.695 -0.085 -1.702 0.00 0.00 +0.056 A ATOM 31 N LIG 1 6.429 -0.856 -0.862 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 5.758 -1.637 0.016 0.00 0.00 +0.157 A BRANCH 27 34 ATOM 33 C LIG 1 3.488 -3.763 0.448 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.791 -2.496 1.041 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 6.451 0.747 -2.708 0.00 0.00 +0.173 C BRANCH 35 36 ATOM 36 C LIG 1 6.446 0.147 -4.046 0.00 0.00 +0.069 C ATOM 37 N LIG 1 6.447 -0.294 -5.121 0.00 0.00 -0.196 NA ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.927 0.181 1.696 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.441 -0.661 2.874 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.683 1.671 1.916 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7