REMARK Name = BDB029202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.990 -1.405 -1.109 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.495 -1.832 0.089 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.496 -0.964 0.463 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.218 -1.235 1.688 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.716 -2.345 2.379 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.687 -3.127 1.871 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.365 -2.717 3.618 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.188 -0.580 2.056 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.579 0.055 -0.522 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.047 -2.922 0.756 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.641 -0.256 -1.493 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.420 1.234 -0.579 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.428 2.155 0.474 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.625 1.982 1.536 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.250 3.276 0.424 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.249 4.144 1.449 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.073 3.505 -0.679 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.048 2.611 -1.758 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.234 1.468 -1.696 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.851 2.813 -2.990 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.208 1.879 -3.693 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.147 4.107 -3.329 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.545 4.214 -4.257 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.530 4.857 -3.031 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.891 4.605 -0.644 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.616 4.479 -1.286 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.941 -2.073 -1.857 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.783 -2.070 -0.136 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.025 -2.469 0.426 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.441 -1.639 -1.410 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.155 -0.978 -2.160 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.328 -1.118 0.631 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.400 -1.416 1.943 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.301 -1.915 2.548 0.00 0.00 +0.235 A ATOM 35 F LIG 1 3.416 -2.192 3.858 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.095 -2.149 1.909 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.758 -2.789 2.795 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.007 -1.845 0.550 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.148 -1.343 -0.083 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 C LIG 1 7.605 0.308 -0.183 0.00 0.00 +0.170 C ATOM 41 C LIG 1 6.660 1.089 -1.099 0.00 0.00 +0.213 C ATOM 42 F LIG 1 6.302 2.264 -0.504 0.00 0.00 -0.241 F ATOM 43 C LIG 1 5.423 0.189 -1.198 0.00 0.00 +0.146 C ATOM 44 N LIG 1 5.463 -0.643 0.012 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.615 -0.268 0.838 0.00 0.00 +0.141 C BRANCH 40 47 ATOM 46 C LIG 1 9.559 1.633 -0.461 0.00 0.00 +0.194 C ATOM 47 O LIG 1 8.618 1.086 0.451 0.00 0.00 -0.375 OA ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8