REMARK Name = BDB056095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.478 -0.756 1.269 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.266 0.608 0.569 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.387 0.974 -0.386 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.966 2.174 0.020 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.018 2.761 -0.649 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.500 2.101 -1.777 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.931 0.893 -2.206 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.816 2.778 -2.659 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.329 2.647 1.154 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.547 3.503 1.640 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.863 0.318 -1.507 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.297 1.807 1.557 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.563 2.021 2.510 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.100 0.404 -0.104 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.872 -0.430 0.933 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.141 -1.172 1.736 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.010 -2.177 1.553 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.801 1.634 -0.651 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.735 1.904 -2.029 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.058 1.064 -2.826 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.375 3.011 -2.584 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.290 3.314 -4.277 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 2.095 3.878 -1.769 0.00 0.00 +0.023 A ATOM 24 C LIG 1 2.169 3.632 -0.399 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.528 2.521 0.156 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.804 -1.427 0.216 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.988 -0.876 -0.233 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.093 0.132 -0.195 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.492 -2.604 0.034 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.872 -1.611 -1.128 0.00 0.00 +0.075 C ATOM 31 C LIG 1 5.295 -1.030 -1.087 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.566 -0.496 -2.491 0.00 0.00 +0.116 C ATOM 33 C LIG 1 4.188 -0.257 -3.082 0.00 0.00 +0.033 C ATOM 34 C LIG 1 3.407 -1.461 -2.583 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 6.313 0.705 -2.452 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 7.215 0.485 -2.172 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.523 -0.748 2.405 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -1.960 -2.981 3.557 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.059 -2.118 2.921 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.739 -2.912 1.787 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.120 -1.822 4.005 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6