REMARK Name = BDB002576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.541 0.584 1.348 0.00 0.00 -0.163 NA ATOM 2 C LIG 1 0.493 0.943 2.384 0.00 0.00 +0.129 C ATOM 3 C LIG 1 1.909 0.506 1.967 0.00 0.00 +0.122 C ATOM 4 N LIG 1 2.330 1.159 0.698 0.00 0.00 -0.325 N ATOM 5 C LIG 1 1.209 1.640 -0.137 0.00 0.00 +0.122 C ATOM 6 C LIG 1 -0.007 0.701 -0.053 0.00 0.00 +0.129 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.413 0.501 0.084 0.00 0.00 +0.065 A ATOM 8 C LIG 1 3.372 -0.128 -1.175 0.00 0.00 +0.144 A ATOM 9 F LIG 1 2.236 -0.171 -1.889 0.00 0.00 -0.204 F ATOM 10 C LIG 1 4.488 -0.764 -1.723 0.00 0.00 +0.040 A ATOM 11 C LIG 1 5.690 -0.788 -1.023 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.768 -0.175 0.224 0.00 0.00 +0.002 A ATOM 13 C LIG 1 4.644 0.458 0.766 0.00 0.00 +0.026 A ENDBRANCH 4 7 BRANCH 1 15 ATOM 14 O LIG 1 -1.899 -0.718 3.038 0.00 0.00 -0.141 OA ATOM 15 S LIG 1 -1.365 -0.853 1.702 0.00 0.00 +0.100 S ATOM 16 O LIG 1 -0.504 -1.957 1.350 0.00 0.00 -0.141 OA BRANCH 15 17 ATOM 17 N LIG 1 -2.643 -0.771 0.636 0.00 0.00 -0.166 NA ATOM 18 C LIG 1 -3.687 0.246 0.848 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -4.152 0.828 -0.481 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.678 -0.249 -1.430 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -3.990 -1.599 -1.233 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.582 -1.448 -0.667 0.00 0.00 +0.110 C ENDBRANCH 15 17 ENDBRANCH 1 15 TORSDOF 3