REMARK Name = BDB045425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.545 2.496 0.713 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.320 2.578 -0.241 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.147 4.038 -0.428 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -0.286 4.744 0.852 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -0.976 4.223 1.402 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.970 4.787 1.607 0.00 0.00 +0.081 C ATOM 7 C LIG 1 2.085 3.892 1.063 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.748 -0.024 -0.800 0.00 0.00 +0.121 A ATOM 9 C LIG 1 4.276 1.049 -1.559 0.00 0.00 +0.046 A ATOM 10 C LIG 1 3.248 1.867 -1.083 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.662 1.619 0.165 0.00 0.00 -0.042 A ATOM 12 C LIG 1 3.147 0.545 0.926 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.180 -0.270 0.447 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 5.757 -0.729 -1.390 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 6.317 -1.848 -0.703 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 7.408 -1.431 0.277 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 8.499 -0.602 -0.392 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 9.512 -0.340 0.582 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 10.573 0.466 0.065 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 13.378 -1.805 -2.300 0.00 0.00 +0.000 A ATOM 21 C LIG 1 12.943 -2.298 -1.072 0.00 0.00 +0.000 A ATOM 22 C LIG 1 12.032 -1.565 -0.310 0.00 0.00 +0.006 A ATOM 23 C LIG 1 11.541 -0.336 -0.771 0.00 0.00 -0.022 A ATOM 24 C LIG 1 11.994 0.154 -2.003 0.00 0.00 +0.006 A ATOM 25 C LIG 1 12.905 -0.579 -2.765 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -0.795 1.845 0.307 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.695 0.436 0.100 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -1.958 -0.243 0.571 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -3.215 0.356 0.391 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -4.397 -0.289 0.791 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.322 -1.571 1.374 0.00 0.00 -0.014 A ATOM 32 C LIG 1 -5.506 -2.214 1.771 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -6.756 -1.609 1.599 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -6.824 -0.343 1.024 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.066 -2.175 1.541 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.654 0.311 0.624 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -1.899 -1.520 1.140 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 O LIG 1 -7.811 -2.364 2.029 0.00 0.00 -0.491 OA BRANCH 38 39 ATOM 39 C LIG 1 -9.137 -1.845 1.882 0.00 0.00 +0.244 C BRANCH 39 40 ATOM 40 C LIG 1 -9.689 -2.142 0.477 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 N LIG 1 -11.086 -1.714 0.299 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 -11.693 -2.406 -0.860 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -12.932 -1.662 -1.381 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -12.621 -0.358 -1.891 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -11.457 0.219 -1.286 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -11.234 -0.248 0.162 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 15