REMARK Name = BDB058895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.222 0.451 0.429 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -0.208 1.469 0.606 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.680 -0.034 0.342 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.815 -0.909 -0.172 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.637 0.964 0.277 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.367 2.132 0.556 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.007 0.582 -0.155 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -4.347 -0.720 -0.526 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -3.434 -1.703 -0.514 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.644 -1.037 -0.926 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.623 -0.044 -0.959 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -6.299 1.262 -0.593 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.997 1.575 -0.193 0.00 0.00 +0.016 A ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 0.687 0.147 -0.990 0.00 0.00 +0.074 S ATOM 15 O LIG 1 0.071 -0.977 -1.667 0.00 0.00 -0.152 OA ATOM 16 O LIG 1 0.888 1.417 -1.650 0.00 0.00 -0.152 OA BRANCH 14 19 ATOM 17 C LIG 1 4.486 0.103 0.402 0.00 0.00 +0.122 A ATOM 18 C LIG 1 3.264 0.526 -0.124 0.00 0.00 +0.074 A ATOM 19 C LIG 1 2.225 -0.392 -0.299 0.00 0.00 +0.110 A ATOM 20 C LIG 1 2.400 -1.738 0.027 0.00 0.00 +0.029 A ATOM 21 C LIG 1 3.620 -2.159 0.551 0.00 0.00 +0.005 A ATOM 22 C LIG 1 4.660 -1.242 0.741 0.00 0.00 +0.046 A BRANCH 17 24 ATOM 23 C LIG 1 6.693 0.713 1.048 0.00 0.00 +0.277 C ATOM 24 O LIG 1 5.421 1.091 0.534 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 14 19 ENDBRANCH 1 14 TORSDOF 5