REMARK Name = BDB004064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.856 -1.056 2.618 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -1.268 -1.341 3.495 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.394 -1.650 2.477 0.00 0.00 +0.221 A ATOM 4 N LIG 1 1.173 -1.389 1.415 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 2.379 -1.984 1.323 0.00 0.00 +0.164 A ATOM 6 C LIG 1 2.820 -2.845 2.311 0.00 0.00 +0.181 A ATOM 7 F LIG 1 4.008 -3.458 2.242 0.00 0.00 -0.200 F ATOM 8 C LIG 1 1.973 -3.055 3.368 0.00 0.00 +0.156 A ATOM 9 N LIG 1 0.762 -2.471 3.474 0.00 0.00 -0.220 NA BRANCH 5 10 ATOM 10 N LIG 1 3.233 -1.711 0.227 0.00 0.00 -0.296 N ATOM 11 H LIG 1 3.678 -2.567 -0.102 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 3.022 -0.792 -0.831 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.461 -1.088 -2.136 0.00 0.00 +0.062 A ATOM 14 CL LIG 1 4.228 -2.600 -2.484 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 3.276 -0.183 -3.186 0.00 0.00 +0.022 A ATOM 16 C LIG 1 2.661 1.044 -2.946 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.240 1.367 -1.659 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.425 0.458 -0.612 0.00 0.00 +0.025 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 23 ATOM 19 C LIG 1 -2.093 0.872 -0.339 0.00 0.00 +0.129 A ATOM 20 C LIG 1 -3.239 1.485 0.185 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -3.568 1.219 1.519 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -2.776 0.368 2.302 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -1.635 -0.253 1.777 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -1.307 0.018 0.444 0.00 0.00 +0.069 A BRANCH 20 25 ATOM 25 C LIG 1 -4.088 2.380 -0.596 0.00 0.00 +0.183 A ATOM 26 N LIG 1 -3.880 2.700 -1.910 0.00 0.00 -0.239 N ATOM 27 H LIG 1 -3.139 2.382 -2.522 0.00 0.00 +0.192 HD ATOM 28 N LIG 1 -4.825 3.541 -2.347 0.00 0.00 -0.046 NA ATOM 29 N LIG 1 -5.614 3.737 -1.302 0.00 0.00 -0.023 NA ATOM 30 N LIG 1 -5.173 3.026 -0.210 0.00 0.00 -0.108 NA ENDBRANCH 20 25 BRANCH 19 31 ATOM 31 O LIG 1 -1.719 1.108 -1.642 0.00 0.00 -0.506 OA ATOM 32 H LIG 1 -0.891 0.617 -1.809 0.00 0.00 +0.292 HD ENDBRANCH 19 31 ENDBRANCH 1 23 TORSDOF 6