REMARK Name = BDB005898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.232 4.150 0.945 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.896 3.619 -0.115 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -0.707 2.320 -0.467 0.00 0.00 +0.099 A ATOM 4 C LIG 1 0.136 1.540 0.333 0.00 0.00 +0.096 A ATOM 5 C LIG 1 0.850 2.109 1.387 0.00 0.00 +0.095 A ATOM 6 N LIG 1 1.700 1.203 1.960 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 1.528 0.087 1.293 0.00 0.00 +0.200 A ATOM 8 N LIG 1 0.484 0.201 0.397 0.00 0.00 -0.310 N ATOM 9 C LIG 1 0.672 3.449 1.724 0.00 0.00 +0.065 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -1.371 1.891 -1.689 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -2.757 2.027 -1.853 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.363 1.601 -3.030 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -5.061 1.732 -3.236 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -2.565 1.060 -4.027 0.00 0.00 +0.130 A ATOM 15 N LIG 1 -1.222 0.927 -3.924 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -0.660 1.360 -2.768 0.00 0.00 +0.120 A ENDBRANCH 3 10 BRANCH 7 17 ATOM 17 N LIG 1 2.235 -1.070 1.441 0.00 0.00 -0.289 N ATOM 18 C LIG 1 3.578 -1.021 0.764 0.00 0.00 +0.132 C ATOM 19 C LIG 1 4.583 -1.979 1.455 0.00 0.00 +0.187 C ATOM 20 O LIG 1 4.833 -1.646 2.832 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 3.694 -1.054 3.478 0.00 0.00 +0.179 C ATOM 22 C LIG 1 2.359 -1.498 2.863 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 3.424 -1.332 -0.717 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.073 -2.615 -1.170 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.908 -2.867 -2.533 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.084 -1.842 -3.460 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.426 -0.563 -3.026 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.594 -0.308 -1.665 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 7 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.480 5.586 1.276 0.00 0.00 +0.358 C ATOM 30 O LIG 1 0.075 6.177 2.191 0.00 0.00 -0.243 OA BRANCH 29 32 ATOM 31 C LIG 1 -1.690 7.496 0.677 0.00 0.00 +0.280 C ATOM 32 O LIG 1 -1.397 6.122 0.429 0.00 0.00 -0.463 OA ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 33 ATOM 33 C LIG 1 -0.170 -0.912 -0.271 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -0.792 -1.981 0.657 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.363 -3.147 -0.170 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.656 -2.788 -0.905 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.731 -2.199 0.018 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.372 -3.280 0.894 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.168 -1.050 0.865 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.875 -1.415 1.593 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 7