REMARK Name = BDB009781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.069 0.815 -0.784 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.511 -0.291 0.111 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.643 0.059 1.116 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.448 1.471 1.668 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.356 2.515 0.543 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.086 3.877 1.222 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.178 2.145 -0.367 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.609 3.019 -0.727 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.905 -1.553 -0.665 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.296 -2.783 -0.361 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.655 -3.945 -1.047 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.628 -3.888 -2.042 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.069 -5.319 -2.889 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.247 -2.681 -2.353 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.891 -1.519 -1.665 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.748 -0.958 2.253 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.874 -1.794 2.332 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.979 -2.747 3.347 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.365 -3.764 3.421 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.971 -2.882 4.297 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.847 -2.061 4.230 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.735 -1.107 3.216 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.047 0.473 -1.721 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 0.741 0.713 -3.186 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.623 1.081 -3.721 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.498 2.080 -3.780 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.464 1.001 -1.348 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.717 0.846 0.111 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 2.289 1.612 0.641 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.306 0.652 0.617 0.00 0.00 +0.032 S ATOM 31 O LIG 1 4.360 1.274 1.923 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.186 1.072 -0.448 0.00 0.00 -0.158 OA BRANCH 30 34 ATOM 33 C LIG 1 3.485 -1.643 1.912 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.451 -1.134 0.848 0.00 0.00 +0.142 C ATOM 35 C LIG 1 4.277 -1.898 -0.459 0.00 0.00 +0.033 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.656 2.565 -0.286 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.733 3.726 -1.241 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.333 3.741 -2.391 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.327 4.806 -0.703 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.289 5.478 -1.417 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11