REMARK Name = BDB028994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.240 3.205 2.550 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.730 2.499 1.396 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.297 1.254 1.094 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.192 0.734 1.755 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.713 0.636 -0.078 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.934 -0.591 -0.760 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.032 -0.623 -1.813 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.287 0.531 -1.781 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.700 1.305 -0.730 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.156 2.505 -0.411 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.702 3.045 0.639 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.893 -1.652 -0.508 0.00 0.00 +0.020 A ATOM 13 C LIG 1 3.490 -2.988 -0.393 0.00 0.00 +0.135 A ATOM 14 F LIG 1 2.196 -3.326 -0.509 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.413 -4.002 -0.149 0.00 0.00 +0.085 A ATOM 16 C LIG 1 5.762 -3.686 -0.016 0.00 0.00 +0.132 A ATOM 17 C LIG 1 6.188 -2.354 -0.107 0.00 0.00 +0.079 A ATOM 18 C LIG 1 5.253 -1.343 -0.371 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 7.606 -1.955 0.058 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.089 -1.002 -0.536 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.351 -2.701 0.935 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.250 -2.286 1.161 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.877 -3.149 1.713 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 6.614 -4.738 0.180 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 7.531 -4.426 0.048 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.258 0.897 -2.739 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.143 0.697 -2.192 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.482 1.593 -1.194 0.00 0.00 -0.282 N ATOM 29 H LIG 1 -0.724 2.179 -0.833 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.878 -0.174 -2.653 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.711 1.699 -0.504 0.00 0.00 +0.074 A ATOM 32 C LIG 1 -2.773 2.581 0.568 0.00 0.00 +0.163 A ATOM 33 F LIG 1 -1.700 3.301 0.931 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -3.959 2.707 1.258 0.00 0.00 +0.153 A ATOM 35 N LIG 1 -5.080 2.014 0.955 0.00 0.00 -0.237 NA ATOM 36 C LIG 1 -5.036 1.150 -0.085 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.863 0.986 -0.835 0.00 0.00 +0.069 A BRANCH 36 38 ATOM 38 N LIG 1 -6.187 0.420 -0.432 0.00 0.00 -0.311 N ATOM 39 C LIG 1 -7.422 0.805 0.287 0.00 0.00 +0.134 C ATOM 40 C LIG 1 -7.681 -0.153 1.457 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -7.870 -1.520 1.043 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -7.256 -1.817 -0.222 0.00 0.00 +0.178 C ATOM 43 C LIG 1 -5.948 -1.045 -0.456 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7