REMARK Name = BDB064110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.286 1.985 -3.299 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.463 1.054 -2.517 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.515 0.608 -1.623 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -0.157 -0.093 -0.379 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -1.356 -0.553 0.368 0.00 0.00 +0.151 A ATOM 6 N LIG 1 -1.395 -1.169 1.529 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 -2.719 -1.373 1.850 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 -3.466 -0.898 0.872 0.00 0.00 +0.200 A ATOM 9 N LIG 1 -2.640 -0.341 -0.062 0.00 0.00 -0.306 N ATOM 10 C LIG 1 -2.953 0.403 -1.258 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -1.794 1.323 -1.631 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 1.791 0.416 -2.519 0.00 0.00 +0.072 A ATOM 13 C LIG 1 1.931 -0.936 -2.813 0.00 0.00 +0.135 A ATOM 14 F LIG 1 0.856 -1.698 -3.064 0.00 0.00 -0.205 F ATOM 15 C LIG 1 3.192 -1.520 -2.849 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.324 -0.740 -2.599 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.202 0.630 -2.309 0.00 0.00 -0.041 A ATOM 18 C LIG 1 2.924 1.208 -2.295 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 5.430 1.484 -2.074 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 6.378 0.902 -1.033 0.00 0.00 +0.074 A ATOM 21 C LIG 1 6.066 1.027 0.414 0.00 0.00 +0.011 A ATOM 22 C LIG 1 6.961 0.443 1.310 0.00 0.00 +0.050 A ATOM 23 C LIG 1 6.734 0.508 2.690 0.00 0.00 +0.014 A ATOM 24 C LIG 1 5.604 1.163 3.177 0.00 0.00 +0.001 A ATOM 25 C LIG 1 4.708 1.753 2.288 0.00 0.00 +0.001 A ATOM 26 C LIG 1 8.155 -0.242 0.790 0.00 0.00 +0.272 A ATOM 27 O LIG 1 8.970 -0.766 1.540 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 8.297 -0.254 -0.576 0.00 0.00 -0.242 N ATOM 29 H LIG 1 9.117 -0.721 -0.952 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 4.935 1.688 0.909 0.00 0.00 +0.010 A ATOM 31 N LIG 1 7.439 0.292 -1.477 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 -4.895 -0.964 0.846 0.00 0.00 +0.172 A ATOM 33 O LIG 1 -5.640 -1.003 1.998 0.00 0.00 -0.456 OA ATOM 34 C LIG 1 -6.955 -1.076 1.660 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -7.084 -1.089 0.290 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -5.767 -1.025 -0.231 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 -8.099 -1.142 2.714 0.00 0.00 +0.106 C ATOM 38 C LIG 1 -9.259 -0.169 2.496 0.00 0.00 +0.173 C ATOM 39 O LIG 1 -10.154 -1.244 2.122 0.00 0.00 -0.378 OA ATOM 40 C LIG 1 -9.153 -2.228 2.484 0.00 0.00 +0.173 C ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 5