REMARK Name = BDB057667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.954 -0.396 -0.819 0.00 0.00 -0.221 N ATOM 2 C LIG 1 -1.093 0.608 -0.452 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.371 1.802 -0.495 0.00 0.00 -0.274 OA ATOM 4 C LIG 1 0.239 0.075 0.033 0.00 0.00 +0.146 C ATOM 5 S LIG 1 0.160 -1.725 -0.236 0.00 0.00 -0.054 S ATOM 6 C LIG 1 -1.517 -1.682 -0.715 0.00 0.00 +0.282 C ATOM 7 O LIG 1 -2.167 -2.690 -0.937 0.00 0.00 -0.262 OA ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -3.332 -0.111 -1.177 0.00 0.00 +0.237 C BRANCH 8 9 ATOM 9 C LIG 1 -4.181 -0.105 0.083 0.00 0.00 +0.325 C ATOM 10 O LIG 1 -3.757 -0.256 1.222 0.00 0.00 -0.249 OA BRANCH 9 12 ATOM 11 C LIG 1 -6.373 0.123 0.877 0.00 0.00 +0.280 C ATOM 12 O LIG 1 -5.489 0.101 -0.246 0.00 0.00 -0.467 OA ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 13 ATOM 13 C LIG 1 1.388 0.749 -0.722 0.00 0.00 +0.059 C BRANCH 13 14 ATOM 14 C LIG 1 2.748 0.462 -0.129 0.00 0.00 -0.046 A ATOM 15 C LIG 1 3.177 1.145 1.018 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.427 0.874 1.576 0.00 0.00 +0.045 A ATOM 17 C LIG 1 5.250 -0.080 0.991 0.00 0.00 +0.117 A ATOM 18 C LIG 1 4.844 -0.768 -0.147 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.594 -0.496 -0.707 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 6.462 -0.315 1.570 0.00 0.00 -0.507 OA ATOM 21 H LIG 1 6.915 -1.009 1.065 0.00 0.00 +0.292 HD ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 4 13 TORSDOF 6