REMARK Name = BDB046742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.168 0.364 0.941 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -1.528 0.753 1.048 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -2.563 -0.172 0.848 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -2.192 -1.454 0.504 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.981 -2.578 0.230 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -2.140 -3.671 -0.075 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.817 -3.185 0.026 0.00 0.00 -0.295 N ATOM 8 C LIG 1 0.373 -3.953 -0.203 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -2.484 -4.805 -0.367 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -4.415 -2.608 0.240 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -0.852 -1.831 0.379 0.00 0.00 +0.072 A ATOM 12 C LIG 1 0.182 -0.944 0.593 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.859 1.346 1.115 0.00 0.00 -0.213 N ATOM 14 H LIG 1 0.625 2.111 1.752 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.544 2.000 -0.292 0.00 0.00 +0.073 S ATOM 16 O LIG 1 2.155 3.253 0.094 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 0.581 1.930 -1.370 0.00 0.00 -0.150 OA BRANCH 15 20 ATOM 18 C LIG 1 4.956 -0.146 0.025 0.00 0.00 +0.122 A ATOM 19 C LIG 1 3.916 0.750 0.273 0.00 0.00 +0.074 A ATOM 20 C LIG 1 2.862 0.865 -0.638 0.00 0.00 +0.112 A ATOM 21 C LIG 1 2.842 0.103 -1.807 0.00 0.00 +0.029 A ATOM 22 C LIG 1 3.881 -0.791 -2.054 0.00 0.00 +0.005 A ATOM 23 C LIG 1 4.934 -0.917 -1.141 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 7.043 -1.023 0.756 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.923 -0.178 0.991 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 26 ATOM 26 O LIG 1 -1.780 2.055 1.440 0.00 0.00 -0.454 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.788 2.723 0.786 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -2.829 2.834 -0.605 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.860 3.553 -1.211 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.837 4.170 -0.427 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.779 4.077 0.964 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -3.749 3.359 1.573 0.00 0.00 +0.046 A ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 6