REMARK Name = BDB064406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.568 0.280 -0.556 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.752 -0.832 -0.614 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.777 -1.500 0.145 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.422 1.254 -1.290 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 9 ATOM 5 O LIG 1 -5.466 1.949 -0.585 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -4.666 1.108 -0.217 0.00 0.00 +0.214 C ATOM 7 N LIG 1 -3.520 1.363 0.507 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -3.184 2.319 0.524 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.650 0.216 0.542 0.00 0.00 +0.159 C ATOM 10 C LIG 1 -3.618 -0.946 0.366 0.00 0.00 +0.041 C ATOM 11 C LIG 1 -4.728 -0.369 -0.510 0.00 0.00 +0.098 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 0.388 -0.887 -1.502 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 1.649 -0.496 -0.774 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.482 -1.475 -0.208 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.635 -1.106 0.487 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.946 0.249 0.626 0.00 0.00 +0.122 A ATOM 17 C LIG 1 3.134 1.237 0.070 0.00 0.00 +0.030 A ATOM 18 C LIG 1 1.983 0.861 -0.623 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 S LIG 1 5.420 0.714 1.484 0.00 0.00 +0.147 S ATOM 20 F LIG 1 5.795 2.181 0.993 0.00 0.00 -0.056 F ATOM 21 O LIG 1 5.082 0.839 2.887 0.00 0.00 -0.138 OA ATOM 22 O LIG 1 6.494 -0.137 1.014 0.00 0.00 -0.138 OA ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 4