REMARK Name = BDB041065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.000 0.606 0.600 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.466 0.948 1.437 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.855 1.965 1.333 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.392 0.783 0.752 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.230 -0.152 0.266 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.552 0.087 0.359 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.095 1.181 0.922 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.227 2.098 1.393 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.462 -0.960 -0.134 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.545 -0.716 -1.021 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.391 -1.790 -1.375 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.163 -3.083 -0.906 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.087 -3.334 -0.069 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.250 -2.285 0.311 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.820 0.668 -1.607 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -7.038 1.309 -0.938 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.993 0.644 -3.132 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.420 4.104 2.269 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.929 2.850 1.811 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.406 -0.743 0.240 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.917 -0.806 0.219 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.625 -1.434 1.251 0.00 0.00 +0.006 A ATOM 23 C LIG 1 4.022 -1.476 1.226 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.739 -0.878 0.182 0.00 0.00 +0.017 A ATOM 25 C LIG 1 4.030 -0.263 -0.857 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.633 -0.219 -0.834 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.202 -0.940 0.191 0.00 0.00 +0.141 A ATOM 28 N LIG 1 7.057 0.126 0.001 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.695 1.513 -0.171 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.344 -0.336 0.074 0.00 0.00 +0.119 A ATOM 31 C LIG 1 8.246 -1.688 0.349 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.905 -2.033 0.436 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.347 -2.688 0.547 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.333 -3.669 -0.394 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.577 -2.105 0.474 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.284 -3.297 1.760 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8