REMARK Name = BDB000492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.477 -0.747 -0.715 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.747 -0.525 -1.267 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.751 -0.515 -0.276 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.115 -0.265 1.047 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.454 -0.032 1.393 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.467 -0.041 0.425 0.00 0.00 +0.008 A ATOM 7 C LIG 1 4.087 -0.289 -0.904 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 5.895 0.195 0.726 0.00 0.00 +0.109 A ATOM 9 S LIG 1 6.471 0.450 2.327 0.00 0.00 -0.064 S ATOM 10 C LIG 1 8.077 0.612 1.754 0.00 0.00 +0.077 A ATOM 11 C LIG 1 8.085 0.463 0.377 0.00 0.00 +0.057 A ATOM 12 C LIG 1 9.264 0.528 -0.530 0.00 0.00 +0.067 C ATOM 13 N LIG 1 6.842 0.227 -0.191 0.00 0.00 -0.244 NA BRANCH 10 14 ATOM 14 C LIG 1 9.207 0.866 2.636 0.00 0.00 +0.168 C ATOM 15 O LIG 1 10.360 0.984 2.215 0.00 0.00 -0.292 OA ATOM 16 C LIG 1 8.961 0.992 4.122 0.00 0.00 +0.092 C ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 2.418 -0.798 -2.720 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 3.424 -3.135 -2.902 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.174 -2.277 -3.035 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.602 -0.793 0.217 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.165 0.602 0.491 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -1.723 1.263 -0.770 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -2.801 0.509 -1.324 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.070 0.714 -0.858 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -5.046 -0.050 -1.506 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -6.368 0.067 -1.109 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -7.563 -0.618 -1.695 0.00 0.00 +0.036 C ATOM 28 C LIG 1 -8.598 -0.416 -0.578 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -8.231 0.916 0.112 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -6.739 0.939 -0.080 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -5.785 1.712 0.560 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -4.444 1.589 0.173 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -8.756 1.064 1.536 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -8.197 0.069 2.516 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -8.523 -1.100 2.628 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -7.261 0.599 3.326 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -6.978 -0.159 3.880 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13