REMARK Name = BDB048581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.219 1.986 1.466 0.00 0.00 +0.028 A ATOM 2 C LIG 1 -0.684 1.260 2.542 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.601 1.514 3.030 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.391 2.479 2.410 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.892 3.203 1.327 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.398 2.940 0.850 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 3.017 2.824 3.029 0.00 0.00 +0.076 S ATOM 8 O LIG 1 3.099 2.418 4.413 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 3.345 4.182 2.639 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 3.994 1.860 2.094 0.00 0.00 -0.169 N ATOM 11 H LIG 1 4.627 2.389 1.512 0.00 0.00 +0.178 HD ATOM 12 C LIG 1 3.982 0.477 2.098 0.00 0.00 +0.319 C ATOM 13 N LIG 1 4.890 -0.047 1.222 0.00 0.00 -0.295 N ATOM 14 H LIG 1 5.348 0.582 0.583 0.00 0.00 +0.151 HD ATOM 15 O LIG 1 3.227 -0.193 2.781 0.00 0.00 -0.251 OA BRANCH 13 16 ATOM 16 C LIG 1 4.951 -1.478 0.945 0.00 0.00 +0.074 C ATOM 17 C LIG 1 6.368 -1.858 0.484 0.00 0.00 +0.022 C ATOM 18 C LIG 1 6.363 -3.099 -0.398 0.00 0.00 +0.002 C ATOM 19 C LIG 1 5.546 -2.881 -1.673 0.00 0.00 +0.000 C ATOM 20 C LIG 1 4.389 -1.896 -1.496 0.00 0.00 +0.002 C ATOM 21 C LIG 1 3.863 -1.892 -0.065 0.00 0.00 +0.022 C ENDBRANCH 13 16 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 -2.479 1.617 0.984 0.00 0.00 -0.335 N ATOM 23 H LIG 1 -3.063 1.249 1.736 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.229 2.538 0.121 0.00 0.00 +0.198 C BRANCH 24 35 ATOM 25 O LIG 1 -2.317 -1.165 -3.266 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 -3.322 -0.845 -2.632 0.00 0.00 +0.235 C ATOM 27 N LIG 1 -4.514 -1.456 -2.871 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -4.511 -2.171 -3.587 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -5.688 -1.142 -2.184 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -5.734 -0.081 -1.259 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -6.960 0.156 -0.619 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -8.095 -0.614 -0.903 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -8.029 -1.643 -1.834 0.00 0.00 +0.002 A ATOM 34 N LIG 1 -4.553 0.702 -1.001 0.00 0.00 -0.260 N ATOM 35 C LIG 1 -4.579 1.922 -0.302 0.00 0.00 +0.237 C ATOM 36 O LIG 1 -5.606 2.550 -0.026 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 -6.824 -1.909 -2.476 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -3.278 0.141 -1.477 0.00 0.00 +0.209 C ENDBRANCH 24 35 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 6