REMARK Name = BDB005341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.445 0.065 -0.377 0.00 0.00 +0.164 A ATOM 2 N LIG 1 -0.168 0.463 0.046 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.648 -0.589 -0.222 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.056 -1.011 -0.070 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.952 -2.406 -0.600 0.00 0.00 -0.250 N ATOM 6 C LIG 1 0.630 -2.763 -0.980 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.193 -3.838 -1.357 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.143 -1.570 -0.738 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.431 -1.177 -0.856 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.068 -3.289 -0.685 0.00 0.00 +0.074 A ATOM 11 C LIG 1 3.174 -4.261 -1.695 0.00 0.00 +0.163 A ATOM 12 F LIG 1 2.278 -4.299 -2.691 0.00 0.00 -0.202 F ATOM 13 C LIG 1 4.270 -5.125 -1.757 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 4.404 -6.294 -3.010 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 5.289 -5.028 -0.820 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.217 -4.054 0.171 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.120 -3.187 0.234 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 3.042 -0.171 -0.860 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.946 -0.044 -2.261 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.870 0.721 -2.974 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.904 1.366 -2.295 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 6.043 2.312 -3.169 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 5.021 1.248 -0.911 0.00 0.00 +0.020 A ATOM 24 C LIG 1 4.096 0.483 -0.198 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -3.060 1.748 -1.256 0.00 0.00 +0.167 A ATOM 26 C LIG 1 -2.651 0.886 -0.258 0.00 0.00 +0.153 A ATOM 27 N LIG 1 -3.313 0.687 0.909 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 -4.470 1.334 1.087 0.00 0.00 +0.218 A ATOM 29 N LIG 1 -4.946 2.196 0.173 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 -4.240 2.385 -0.965 0.00 0.00 +0.162 A BRANCH 25 32 ATOM 31 C LIG 1 -2.853 2.679 -3.425 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -2.291 1.907 -2.366 0.00 0.00 -0.491 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 N LIG 1 -5.216 1.081 2.227 0.00 0.00 -0.301 N ATOM 34 C LIG 1 -6.327 1.991 2.466 0.00 0.00 +0.132 C BRANCH 33 35 ATOM 35 C LIG 1 -4.546 0.492 3.395 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 -4.343 -1.032 3.257 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 -3.067 -1.351 2.708 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -3.008 -0.836 1.869 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.155 1.753 0.646 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.988 1.638 1.923 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.790 2.707 -0.365 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9