REMARK Name = BDB040884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.659 -1.063 -0.968 0.00 0.00 -0.230 N ATOM 2 C LIG 1 -2.299 -0.099 -0.166 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.633 0.915 0.498 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.632 1.823 0.901 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.842 1.411 0.516 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.472 3.127 1.590 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.151 0.965 0.621 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.430 -0.426 0.298 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.657 0.140 0.055 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.253 -1.066 -0.937 0.00 0.00 +0.244 C ATOM 11 O LIG 1 0.437 -1.607 -1.811 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.342 2.100 -0.275 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.212 3.058 0.283 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.722 4.102 -0.490 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.371 4.196 -1.829 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.862 5.195 -2.573 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.523 3.263 -2.409 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.012 2.216 -1.638 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.782 -0.725 -0.013 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.642 -2.107 0.140 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.767 -2.935 0.096 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.037 -2.386 -0.076 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.188 -1.005 -0.190 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.066 -0.174 -0.148 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.881 -0.437 0.101 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.213 -0.869 -0.755 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.752 -0.156 1.125 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.374 0.142 2.253 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.202 -0.248 0.808 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.095 -0.540 1.849 0.00 0.00 +0.016 A ATOM 31 C LIG 1 6.472 -0.626 1.604 0.00 0.00 -0.050 A ATOM 32 C LIG 1 7.418 -0.978 2.713 0.00 0.00 +0.044 C ATOM 33 C LIG 1 6.945 -0.430 0.301 0.00 0.00 +0.003 A ATOM 34 C LIG 1 6.062 -0.121 -0.735 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.692 -0.023 -0.484 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 36 C LIG 1 -2.288 -1.735 -2.100 0.00 0.00 +0.276 C BRANCH 36 38 ATOM 37 C LIG 1 -1.516 -3.987 -2.019 0.00 0.00 +0.196 C ATOM 38 O LIG 1 -2.588 -3.089 -1.778 0.00 0.00 -0.364 OA ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6