REMARK Name = BDB050512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.033 0.575 0.684 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -2.006 1.578 0.421 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -2.031 3.045 0.703 0.00 0.00 +0.149 C ATOM 4 N LIG 1 -3.406 3.542 0.503 0.00 0.00 -0.281 N ATOM 5 C LIG 1 -4.054 3.110 -0.753 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -4.254 1.577 -0.778 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -4.093 3.970 1.614 0.00 0.00 +0.300 C ATOM 8 O LIG 1 -3.630 4.034 2.747 0.00 0.00 -0.253 OA ATOM 9 N LIG 1 -5.378 4.351 1.406 0.00 0.00 -0.313 N ATOM 10 H LIG 1 -5.788 4.730 2.252 0.00 0.00 +0.146 HD ATOM 11 H LIG 1 -5.523 4.949 0.606 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -3.008 0.932 -0.281 0.00 0.00 +0.048 A ATOM 13 N LIG 1 -2.625 -0.368 -0.390 0.00 0.00 -0.263 N ATOM 14 N LIG 1 -1.404 -0.588 0.129 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 19 ATOM 15 C LIG 1 3.983 -0.687 0.221 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.925 -0.691 -0.698 0.00 0.00 +0.027 A ATOM 17 C LIG 1 1.669 -0.190 -0.288 0.00 0.00 +0.033 A ATOM 18 C LIG 1 1.413 0.270 1.017 0.00 0.00 +0.039 A ATOM 19 N LIG 1 0.133 0.778 1.373 0.00 0.00 -0.283 N ATOM 20 C LIG 1 0.044 1.424 2.692 0.00 0.00 +0.113 C ATOM 21 C LIG 1 0.837 0.665 3.745 0.00 0.00 +0.024 C ATOM 22 C LIG 1 2.303 0.671 3.358 0.00 0.00 +0.038 C ATOM 23 C LIG 1 2.478 0.218 1.934 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.745 -0.240 1.529 0.00 0.00 +0.014 A BRANCH 15 29 ATOM 25 C LIG 1 8.424 -1.080 -1.939 0.00 0.00 +0.172 C ATOM 26 N LIG 1 7.292 -1.260 -1.064 0.00 0.00 -0.274 N ATOM 27 N LIG 1 7.363 -2.161 -0.066 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 6.159 -2.082 0.509 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.324 -1.124 -0.109 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.105 -0.589 -1.110 0.00 0.00 +0.116 A ENDBRANCH 15 29 BRANCH 16 31 ATOM 31 C LIG 1 3.060 -1.187 -2.115 0.00 0.00 +0.372 C ATOM 32 F LIG 1 3.793 -2.329 -2.243 0.00 0.00 -0.204 F ATOM 33 F LIG 1 3.636 -0.270 -2.944 0.00 0.00 -0.204 F ENDBRANCH 16 31 ENDBRANCH 1 19 BRANCH 13 34 ATOM 34 C LIG 1 -3.351 -1.464 -1.018 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -2.750 -1.831 -2.377 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -3.518 -2.995 -2.985 0.00 0.00 +0.162 C ATOM 37 O LIG 1 -3.540 -4.109 -2.096 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -4.179 -3.815 -0.855 0.00 0.00 +0.162 C ATOM 39 C LIG 1 -3.448 -2.702 -0.120 0.00 0.00 +0.055 C ENDBRANCH 13 34 TORSDOF 4