REMARK Name = BDB008829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.083 -0.757 -0.876 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.799 -0.775 -0.354 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.025 -1.394 -1.269 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.834 -1.755 -2.296 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.460 -2.425 -3.395 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.843 -2.729 -3.392 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.754 -2.411 -2.443 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.377 -1.712 -1.355 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.110 -1.343 -2.055 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.144 1.873 -1.745 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.741 1.101 -0.599 0.00 0.00 -0.036 A ATOM 12 C LIG 1 3.245 -0.159 -0.217 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.885 -0.865 0.812 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.985 -0.322 1.484 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.469 0.934 1.127 0.00 0.00 +0.130 A ATOM 16 C LIG 1 4.849 1.631 0.083 0.00 0.00 +0.050 A BRANCH 15 17 ATOM 17 O LIG 1 6.527 1.588 1.691 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 7.184 0.965 2.781 0.00 0.00 +0.575 C ATOM 19 F LIG 1 6.331 0.757 3.808 0.00 0.00 -0.133 F ATOM 20 F LIG 1 8.171 1.779 3.215 0.00 0.00 -0.133 F ATOM 21 F LIG 1 7.738 -0.209 2.412 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -1.339 -3.498 -4.589 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -0.680 -3.887 -5.539 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.669 -3.755 -4.550 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -2.831 -4.254 -5.376 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.315 -1.354 -0.396 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.137 -0.461 0.043 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.733 -1.583 -0.692 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.271 -0.462 -1.586 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.510 -1.585 0.629 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -5.979 -2.092 0.587 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.724 -2.726 1.969 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.231 -2.775 1.591 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.431 -0.283 0.967 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 0.331 1.223 1.020 0.00 0.00 -0.028 A ATOM 36 C LIG 1 1.044 1.929 2.001 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.967 3.322 2.079 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.173 4.043 1.178 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.556 3.340 0.209 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.478 1.946 0.130 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 0.074 5.546 1.273 0.00 0.00 +0.417 C ATOM 42 F LIG 1 1.199 6.127 1.774 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.946 5.946 2.081 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.147 6.143 0.068 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 11