REMARK Name = BDB041549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -0.430 0.115 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.175 0.529 -0.160 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.443 0.173 -0.432 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.828 -1.169 -0.445 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.916 -2.197 -0.157 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -1.603 -1.778 0.120 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.458 0.985 1.404 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.970 2.308 1.260 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.626 2.574 0.938 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.786 1.478 0.764 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.331 1.437 0.422 0.00 0.00 +0.151 C ATOM 12 N LIG 1 0.044 0.012 0.394 0.00 0.00 -0.248 N ATOM 13 C LIG 1 1.165 -0.759 0.670 0.00 0.00 +0.253 C ATOM 14 O LIG 1 1.309 -1.966 0.721 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.269 0.180 0.909 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.586 -0.098 1.225 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.109 3.979 0.786 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.090 4.243 1.648 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.612 4.211 -0.460 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.046 4.940 1.005 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.915 0.748 1.754 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 8.937 -1.055 1.373 0.00 0.00 +0.009 C ATOM 23 C LIG 1 9.196 0.313 0.733 0.00 0.00 +0.000 C ATOM 24 C LIG 1 8.218 1.389 1.234 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.837 1.285 0.746 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.711 0.613 -0.554 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.939 0.826 -1.435 0.00 0.00 +0.016 C ATOM 28 C LIG 1 9.195 0.227 -0.802 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 29 ATOM 29 N LIG 1 -4.414 1.161 -0.704 0.00 0.00 -0.312 N ATOM 30 C LIG 1 -5.407 1.220 0.399 0.00 0.00 +0.125 C ATOM 31 C LIG 1 -6.093 2.597 0.493 0.00 0.00 +0.127 C ATOM 32 N LIG 1 -5.130 3.698 0.643 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -5.400 4.923 1.237 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -4.534 5.793 1.343 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 -3.794 3.464 0.074 0.00 0.00 +0.127 C ATOM 36 C LIG 1 -3.838 2.470 -1.097 0.00 0.00 +0.125 C BRANCH 33 37 ATOM 37 C LIG 1 -6.833 5.147 1.732 0.00 0.00 +0.277 C BRANCH 37 38 ATOM 38 N LIG 1 -7.038 6.532 2.192 0.00 0.00 -0.101 NA ATOM 39 N LIG 1 -6.944 7.412 1.316 0.00 0.00 -0.167 NA ATOM 40 N LIG 1 -6.886 8.212 0.506 0.00 0.00 +0.068 NA ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 3 29 BRANCH 5 41 ATOM 41 C LIG 1 -3.332 -3.779 -0.187 0.00 0.00 +0.049 C ATOM 42 C LIG 1 -4.748 -4.128 0.375 0.00 0.00 +0.174 C ATOM 43 O LIG 1 -4.179 -4.455 1.671 0.00 0.00 -0.378 OA ATOM 44 C LIG 1 -2.869 -4.605 1.056 0.00 0.00 +0.174 C BRANCH 41 45 ATOM 45 C LIG 1 -2.974 -4.311 -1.587 0.00 0.00 +0.092 C BRANCH 45 46 ATOM 46 C LIG 1 -3.371 -5.702 -1.945 0.00 0.00 +0.134 A ATOM 47 N LIG 1 -3.490 -6.161 -3.235 0.00 0.00 -0.320 N ATOM 48 C LIG 1 -3.258 -5.429 -4.450 0.00 0.00 +0.151 C ATOM 49 C LIG 1 -3.861 -7.466 -3.144 0.00 0.00 +0.224 A ATOM 50 N LIG 1 -3.955 -7.806 -1.882 0.00 0.00 -0.138 NA ATOM 51 N LIG 1 -3.637 -6.701 -1.130 0.00 0.00 -0.135 NA ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 5 41 TORSDOF 10