REMARK Name = BDB000892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.480 0.776 0.830 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.158 0.481 1.236 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.672 -0.067 0.246 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -1.979 -0.420 0.571 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.494 -0.244 1.856 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -1.687 0.333 2.832 0.00 0.00 +0.046 A ATOM 7 N LIG 1 -0.260 -0.267 -1.009 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.996 0.089 -1.298 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -0.375 0.695 2.532 0.00 0.00 +0.017 A ATOM 10 N LIG 1 1.887 0.611 -0.448 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.397 1.314 1.776 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.241 0.927 2.702 0.00 0.00 +0.155 HD BRANCH 11 17 ATOM 13 C LIG 1 5.758 2.450 1.508 0.00 0.00 +0.073 A ATOM 14 N LIG 1 5.423 2.364 0.212 0.00 0.00 -0.177 NA ATOM 15 N LIG 1 4.140 1.947 0.246 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.637 1.774 -0.619 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 3.656 1.746 1.512 0.00 0.00 +0.120 A ATOM 18 C LIG 1 4.689 2.072 2.356 0.00 0.00 +0.068 A BRANCH 13 19 ATOM 19 C LIG 1 7.125 2.887 1.902 0.00 0.00 +0.153 C BRANCH 19 21 ATOM 20 O LIG 1 8.848 1.433 2.698 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.142 1.768 1.748 0.00 0.00 +0.223 C ATOM 22 N LIG 1 8.197 1.243 0.469 0.00 0.00 -0.283 N ATOM 23 H LIG 1 7.462 1.555 -0.172 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 9.041 0.222 -0.018 0.00 0.00 +0.072 A ATOM 25 C LIG 1 8.827 -0.219 -1.330 0.00 0.00 +0.179 A ATOM 26 F LIG 1 7.853 0.338 -2.068 0.00 0.00 -0.201 F ATOM 27 C LIG 1 9.612 -1.228 -1.881 0.00 0.00 +0.160 A ATOM 28 F LIG 1 9.389 -1.645 -3.136 0.00 0.00 -0.202 F ATOM 29 C LIG 1 10.630 -1.815 -1.139 0.00 0.00 +0.041 A ATOM 30 C LIG 1 10.860 -1.382 0.167 0.00 0.00 +0.005 A ATOM 31 C LIG 1 10.070 -0.366 0.724 0.00 0.00 +0.026 A ENDBRANCH 22 24 ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 5 32 ATOM 32 O LIG 1 -3.753 -0.561 2.280 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.575 -1.381 1.448 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.490 -0.512 0.589 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.425 -1.374 -0.264 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.378 -0.539 -1.016 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -8.531 -1.348 -1.512 0.00 0.00 +0.082 C ATOM 38 C LIG 1 -8.717 -0.961 -2.976 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -7.308 -0.628 -3.413 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -6.746 0.086 -2.197 0.00 0.00 +0.085 C BRANCH 37 41 ATOM 41 C LIG 1 -9.804 -1.082 -0.694 0.00 0.00 +0.174 C BRANCH 41 42 ATOM 42 O LIG 1 -9.569 -1.327 0.690 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 -8.804 -0.761 0.906 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 12