REMARK Name = BDB036499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -0.768 0.993 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.754 -0.095 -0.148 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.233 -0.391 -1.414 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.207 -1.331 -1.478 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.347 -1.973 -0.386 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.369 -2.777 -0.958 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.371 -2.693 -2.292 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.399 -1.765 -2.614 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.195 -1.702 0.883 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.540 -1.238 3.317 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.832 -0.421 2.189 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.758 0.887 0.063 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.257 0.675 0.939 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.195 1.886 -0.743 0.00 0.00 +0.122 A ATOM 15 N LIG 1 4.345 2.594 -0.454 0.00 0.00 -0.248 N ATOM 16 N LIG 1 4.659 3.521 -1.386 0.00 0.00 -0.175 NA ATOM 17 C LIG 1 3.644 3.463 -2.253 0.00 0.00 +0.062 A ATOM 18 C LIG 1 3.604 4.377 -3.418 0.00 0.00 +0.067 C ATOM 19 C LIG 1 2.701 2.477 -1.886 0.00 0.00 +0.068 A BRANCH 15 20 ATOM 20 C LIG 1 5.190 2.494 0.726 0.00 0.00 +0.173 C BRANCH 20 21 ATOM 21 C LIG 1 5.928 1.165 0.813 0.00 0.00 +0.179 C BRANCH 21 22 ATOM 22 O LIG 1 5.119 0.197 1.485 0.00 0.00 -0.393 OA ATOM 23 H LIG 1 5.589 -0.655 1.424 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -2.303 -3.609 -0.343 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -2.902 -4.095 -1.012 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -3.239 -3.083 0.960 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -2.375 -3.025 2.119 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -4.413 -3.935 0.995 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.778 -1.462 0.457 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -4.578 -1.371 -0.696 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -4.999 -0.127 -1.167 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -4.660 1.026 -0.469 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.887 0.938 0.691 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -3.430 -0.301 1.165 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -4.869 -2.494 -1.428 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -6.274 -2.756 -1.460 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -2.676 -0.427 2.295 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -2.104 0.747 2.860 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 11