REMARK Name = BDB041406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.022 0.576 -0.903 0.00 0.00 -0.019 A ATOM 2 C LIG 1 1.187 1.983 -0.847 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.346 2.792 -0.077 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.699 4.180 -0.184 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.778 4.396 -1.006 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.686 2.173 0.669 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.878 0.781 0.654 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.377 2.944 -1.659 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.031 0.013 -0.146 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.919 -0.342 -1.714 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 4.505 -1.434 0.900 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.423 -2.333 0.248 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 6.173 -1.676 -0.684 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.621 -1.074 -1.815 0.00 0.00 +0.100 A ATOM 15 N LIG 1 6.390 -0.432 -2.739 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 7.711 -0.414 -2.505 0.00 0.00 +0.213 A ATOM 17 C LIG 1 8.348 -1.001 -1.434 0.00 0.00 +0.070 A ATOM 18 C LIG 1 4.138 -1.188 -2.108 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.256 -0.536 -1.117 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 7.553 -1.657 -0.504 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.170 -1.337 0.129 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 3.755 -3.385 2.411 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.300 -1.964 2.333 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 8.424 0.247 -3.450 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 7.692 0.539 -4.024 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -2.008 0.188 1.497 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.382 0.461 0.865 0.00 0.00 -0.031 A ATOM 28 C LIG 1 -4.378 1.228 1.522 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.159 1.839 2.876 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.589 1.409 0.853 0.00 0.00 +0.072 A ATOM 31 N LIG 1 -6.728 2.134 1.287 0.00 0.00 -0.262 N ATOM 32 H LIG 1 -7.013 1.819 2.215 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 -7.748 1.939 0.293 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 -8.064 2.861 -0.036 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 -7.146 1.246 -0.821 0.00 0.00 -0.249 N ATOM 36 C LIG 1 -7.936 0.180 -1.436 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.843 0.886 -0.421 0.00 0.00 +0.110 A ATOM 38 C LIG 1 -4.865 0.163 -1.073 0.00 0.00 +0.151 A ATOM 39 C LIG 1 -3.651 -0.070 -0.424 0.00 0.00 +0.052 A BRANCH 38 40 ATOM 40 O LIG 1 -5.046 -0.347 -2.325 0.00 0.00 -0.432 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.806 0.672 -3.290 0.00 0.00 +0.541 C ATOM 42 F LIG 1 -5.435 0.294 -4.433 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.477 0.685 -3.566 0.00 0.00 -0.166 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -1.908 -1.307 1.854 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -0.729 -1.591 2.748 0.00 0.00 +0.306 C ATOM 46 O LIG 1 0.335 -2.042 2.351 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -0.954 -1.310 4.050 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -1.857 -1.006 4.254 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 7 26 TORSDOF 11