REMARK Name = BDB048494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.189 2.119 -0.572 0.00 0.00 +0.070 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 2.891 -0.527 -0.088 0.00 0.00 +0.049 A ATOM 3 C LIG 1 3.862 -0.116 -0.997 0.00 0.00 +0.037 A ATOM 4 C LIG 1 3.653 1.024 -1.788 0.00 0.00 +0.057 A ATOM 5 C LIG 1 2.451 1.737 -1.650 0.00 0.00 +0.016 A ATOM 6 C LIG 1 1.472 1.333 -0.728 0.00 0.00 -0.041 A ATOM 7 C LIG 1 1.706 0.193 0.054 0.00 0.00 +0.028 A BRANCH 4 8 ATOM 8 C LIG 1 4.708 1.453 -2.777 0.00 0.00 +0.417 C ATOM 9 F LIG 1 5.952 1.509 -2.226 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.804 0.599 -3.833 0.00 0.00 -0.166 F ATOM 11 F LIG 1 4.481 2.685 -3.311 0.00 0.00 -0.166 F ENDBRANCH 4 8 BRANCH 2 12 ATOM 12 N LIG 1 3.141 -1.654 0.740 0.00 0.00 -0.216 N ATOM 13 H LIG 1 2.406 -2.356 0.820 0.00 0.00 +0.174 HD BRANCH 12 15 ATOM 14 O LIG 1 3.400 -0.119 2.780 0.00 0.00 -0.150 OA ATOM 15 S LIG 1 3.867 -1.380 2.245 0.00 0.00 +0.072 S ATOM 16 O LIG 1 3.705 -2.611 2.992 0.00 0.00 -0.150 OA BRANCH 15 17 ATOM 17 C LIG 1 5.583 -1.233 1.821 0.00 0.00 +0.108 A ATOM 18 C LIG 1 6.180 0.029 1.771 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.529 0.135 1.433 0.00 0.00 +0.002 A ATOM 20 C LIG 1 8.274 -1.015 1.162 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.676 -2.275 1.232 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.327 -2.389 1.565 0.00 0.00 +0.029 A ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 2 12 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -1.034 1.383 -1.071 0.00 0.00 -0.041 A ATOM 24 C LIG 1 -1.226 1.169 -2.446 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -2.364 0.498 -2.924 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -3.318 0.042 -2.005 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -3.126 0.234 -0.638 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -2.000 0.913 -0.171 0.00 0.00 +0.028 A BRANCH 25 29 ATOM 29 C LIG 1 -2.568 0.314 -4.406 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -3.516 -0.614 -4.715 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.434 -0.092 -5.042 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.949 1.464 -5.025 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 27 33 ATOM 33 N LIG 1 -4.144 -0.188 0.277 0.00 0.00 -0.216 N ATOM 34 H LIG 1 -3.751 -0.392 1.198 0.00 0.00 +0.174 HD BRANCH 33 35 ATOM 35 S LIG 1 -5.373 0.979 0.514 0.00 0.00 +0.072 S ATOM 36 O LIG 1 -4.865 1.906 1.504 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 -5.888 1.419 -0.763 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -6.625 -0.020 1.279 0.00 0.00 +0.108 A ATOM 39 C LIG 1 -6.933 0.153 2.631 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -7.924 -0.639 3.213 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -8.601 -1.590 2.446 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.294 -1.752 1.093 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -7.305 -0.964 0.503 0.00 0.00 +0.029 A ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 1 23 TORSDOF 10