REMARK Name = BDB011592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.155 -0.055 1.391 0.00 0.00 +0.150 A ATOM 2 N LIG 1 1.147 -0.509 0.531 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.036 -0.020 1.036 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.425 -0.023 0.518 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.388 0.179 1.655 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.983 0.778 2.867 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.647 0.975 3.080 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.356 1.332 3.978 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.744 1.093 3.785 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.297 0.509 2.238 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.623 0.506 2.467 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.768 -0.039 1.395 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.218 -1.208 0.510 0.00 0.00 +0.273 A ATOM 14 O LIG 1 -3.417 -2.053 0.111 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.578 -1.277 0.192 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -6.054 -2.367 -0.647 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.510 -0.421 0.745 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -6.139 0.559 1.572 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -7.301 1.627 2.260 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.746 0.755 1.877 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -1.655 1.058 -0.548 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.341 0.735 -1.732 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -2.587 1.710 -2.697 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -3.237 1.354 -3.815 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.169 3.022 -2.504 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.470 4.227 -3.695 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.501 3.367 -1.331 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.250 2.393 -0.358 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 32 ATOM 29 C LIG 1 6.277 -0.531 0.968 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.633 0.036 -0.063 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 4.302 0.195 0.088 0.00 0.00 +0.231 A ATOM 32 C LIG 1 3.592 -0.216 1.204 0.00 0.00 +0.097 A ATOM 33 C LIG 1 4.373 -0.762 2.202 0.00 0.00 +0.133 A ATOM 34 N LIG 1 5.707 -0.945 2.106 0.00 0.00 -0.202 NA BRANCH 29 36 ATOM 35 C LIG 1 8.224 -0.225 -0.286 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.637 -0.741 0.900 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.590 0.795 -0.937 0.00 0.00 -0.479 OA ATOM 38 C LIG 1 4.411 1.307 -1.982 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.337 -1.461 -0.563 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.764 -2.840 -0.224 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.841 -0.960 -1.916 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6