REMARK Name = BDB032906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.164 0.032 -0.308 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -1.287 -0.886 -0.901 0.00 0.00 +0.063 A ATOM 3 C LIG 1 -1.802 -2.097 -1.396 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -3.159 -2.398 -1.272 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.020 -1.488 -0.663 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.527 -0.273 -0.184 0.00 0.00 +0.029 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.173 -0.678 -1.096 0.00 0.00 +0.252 C ATOM 8 N LIG 1 0.885 -0.332 0.028 0.00 0.00 -0.261 N ATOM 9 H LIG 1 0.433 -0.146 0.918 0.00 0.00 +0.157 HD ATOM 10 O LIG 1 0.619 -0.899 -2.216 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.238 -0.135 -0.001 0.00 0.00 +0.167 A ATOM 12 S LIG 1 2.897 0.364 1.497 0.00 0.00 -0.028 S ATOM 13 C LIG 1 4.432 0.412 0.766 0.00 0.00 +0.185 A ATOM 14 C LIG 1 4.357 0.042 -0.555 0.00 0.00 +0.153 A ATOM 15 N LIG 1 3.084 -0.279 -0.990 0.00 0.00 -0.231 NA BRANCH 13 16 ATOM 16 N LIG 1 5.601 0.791 1.489 0.00 0.00 +0.065 N ATOM 17 O LIG 1 6.664 0.794 0.854 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 5.480 1.086 2.685 0.00 0.00 -0.126 OA ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 19 S LIG 1 -1.555 1.581 0.264 0.00 0.00 +0.057 S ATOM 20 O LIG 1 -0.772 1.306 1.448 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -1.045 2.326 -0.858 0.00 0.00 -0.153 OA BRANCH 19 22 ATOM 22 N LIG 1 -2.898 2.432 0.797 0.00 0.00 -0.203 NA ATOM 23 H LIG 1 -2.808 2.643 1.792 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -3.023 3.267 0.220 0.00 0.00 +0.144 HD ENDBRANCH 19 22 ENDBRANCH 1 19 TORSDOF 5