REMARK Name = BDB048012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.080 -1.998 -1.692 0.00 0.00 -0.332 N ATOM 2 C LIG 1 -0.740 -3.116 -1.609 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.032 -4.099 -0.923 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.637 -5.348 -0.685 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.936 -5.582 -1.144 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.630 -4.591 -1.829 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.236 -3.552 -0.604 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -2.047 -3.344 -2.073 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.312 -2.255 -1.095 0.00 0.00 +0.107 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 2.412 -1.311 -1.000 0.00 0.00 +0.280 C ATOM 11 N LIG 1 3.642 -1.921 -0.757 0.00 0.00 -0.180 N ATOM 12 H LIG 1 3.740 -2.926 -0.699 0.00 0.00 +0.177 HD ATOM 13 O LIG 1 2.293 -0.101 -1.099 0.00 0.00 -0.267 OA BRANCH 11 14 ATOM 14 S LIG 1 5.084 -1.115 -0.640 0.00 0.00 +0.075 S ATOM 15 O LIG 1 5.253 -0.255 -1.788 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 6.067 -2.132 -0.324 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 4.874 -0.117 0.814 0.00 0.00 +0.109 A ATOM 18 C LIG 1 4.505 1.228 0.687 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.349 2.024 1.832 0.00 0.00 +0.057 A ATOM 20 C LIG 1 4.599 1.456 3.093 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.986 0.118 3.212 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.127 -0.671 2.072 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 3.958 3.478 1.718 0.00 0.00 +0.417 C ATOM 24 F LIG 1 3.316 3.779 0.556 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.122 3.878 2.717 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.035 4.308 1.778 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 1 27 ATOM 27 C LIG 1 -0.297 -0.777 -2.413 0.00 0.00 +0.157 C BRANCH 27 31 ATOM 28 C LIG 1 -3.090 1.766 -0.227 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -1.839 1.421 0.314 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -0.938 0.603 -0.378 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -1.260 0.091 -1.638 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -2.496 0.441 -2.194 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.397 1.258 -1.499 0.00 0.00 +0.004 A BRANCH 28 35 ATOM 34 C LIG 1 -5.388 2.947 -0.163 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -4.053 2.667 0.565 0.00 0.00 -0.013 C ATOM 36 C LIG 1 -4.401 1.997 1.912 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.384 4.032 0.834 0.00 0.00 +0.015 C ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 7