REMARK Name = BDB042413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.739 0.616 -0.133 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.931 -0.536 0.039 0.00 0.00 +0.090 A ATOM 3 C LIG 1 0.469 -0.398 0.110 0.00 0.00 +0.154 A ATOM 4 F LIG 1 1.201 -1.514 0.290 0.00 0.00 -0.203 F ATOM 5 C LIG 1 1.112 0.844 0.008 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.301 1.972 -0.168 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.095 1.860 -0.232 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.071 1.739 0.146 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.711 1.856 0.665 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.244 0.550 1.187 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.705 0.419 1.231 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.141 0.514 -0.131 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.911 1.342 -1.079 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.779 2.395 -0.352 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 2.578 0.968 0.077 0.00 0.00 -0.015 A ATOM 16 C LIG 1 3.187 1.871 0.969 0.00 0.00 +0.009 A ATOM 17 C LIG 1 4.578 1.996 1.032 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.384 1.205 0.211 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.801 0.321 -0.701 0.00 0.00 +0.013 A ATOM 20 C LIG 1 3.410 0.201 -0.758 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 6.854 1.373 0.274 0.00 0.00 +0.246 C ATOM 22 N LIG 1 7.660 0.244 0.419 0.00 0.00 -0.304 N ATOM 23 C LIG 1 9.099 0.413 0.319 0.00 0.00 +0.132 C ATOM 24 C LIG 1 7.200 -1.039 0.932 0.00 0.00 +0.132 C ATOM 25 O LIG 1 7.298 2.515 0.178 0.00 0.00 -0.270 OA ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 26 ATOM 26 N LIG 1 -1.489 -1.847 0.101 0.00 0.00 -0.294 N ATOM 27 H LIG 1 -0.774 -2.519 0.381 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.199 -2.449 -0.984 0.00 0.00 +0.149 A ATOM 29 C LIG 1 -2.826 -3.672 -0.725 0.00 0.00 +0.103 A ATOM 30 C LIG 1 -3.396 -4.252 -1.851 0.00 0.00 +0.155 A ATOM 31 CL LIG 1 -4.153 -5.801 -1.765 0.00 0.00 -0.060 Cl ATOM 32 N LIG 1 -3.459 -3.701 -3.075 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 -2.865 -2.511 -3.176 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -2.225 -1.861 -2.198 0.00 0.00 -0.219 NA BRANCH 29 35 ATOM 35 N LIG 1 -2.675 -4.332 0.520 0.00 0.00 -0.353 N ATOM 36 H LIG 1 -3.396 -5.035 0.675 0.00 0.00 +0.143 HD ATOM 37 H LIG 1 -2.616 -3.658 1.283 0.00 0.00 +0.143 HD ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 2 26 TORSDOF 6