REMARK Name = BDB001205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.874 -1.953 2.244 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.336 -1.268 2.105 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.312 -1.756 1.226 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.080 -2.950 0.527 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.127 -3.638 0.687 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.107 -3.141 1.544 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.586 -0.987 1.091 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -3.214 -1.089 -0.135 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -2.718 -1.596 -0.869 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -2.955 -0.310 2.043 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.440 -0.505 -0.549 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -4.882 -0.681 -1.884 0.00 0.00 +0.081 A ATOM 13 C LIG 1 -6.093 -0.108 -2.310 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -6.864 0.632 -1.420 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 -8.345 1.330 -1.947 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -6.445 0.807 -0.107 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -5.242 0.240 0.325 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 -4.072 -1.478 -2.845 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -3.032 -2.060 -2.581 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.591 -1.511 -4.084 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -3.966 -2.055 -4.609 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 2.124 -1.331 3.336 0.00 0.00 +0.084 S ATOM 23 O LIG 1 2.753 -2.463 3.989 0.00 0.00 -0.148 OA ATOM 24 O LIG 1 1.595 -0.209 4.086 0.00 0.00 -0.148 OA BRANCH 22 31 ATOM 25 C LIG 1 3.374 2.629 -0.224 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.356 1.609 -0.254 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.496 1.718 -1.236 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.227 0.519 0.648 0.00 0.00 +0.008 A ATOM 29 C LIG 1 5.008 -0.656 0.880 0.00 0.00 +0.030 A ATOM 30 C LIG 1 4.396 -1.389 1.868 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.291 -0.686 2.270 0.00 0.00 -0.218 N ATOM 32 C LIG 1 3.143 0.476 1.537 0.00 0.00 +0.073 A ATOM 33 C LIG 1 2.175 1.491 1.562 0.00 0.00 +0.032 A ATOM 34 C LIG 1 2.308 2.560 0.672 0.00 0.00 +0.048 A BRANCH 25 36 ATOM 35 C LIG 1 2.644 4.734 -1.094 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.563 3.649 -1.125 0.00 0.00 -0.495 OA ENDBRANCH 25 36 ENDBRANCH 22 31 ENDBRANCH 1 22 TORSDOF 7