REMARK Name = BDB054366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.669 -0.504 2.453 0.00 0.00 +0.112 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.884 -0.200 3.271 0.00 0.00 -0.003 A ATOM 3 C LIG 1 3.189 0.178 2.757 0.00 0.00 +0.084 A ATOM 4 N LIG 1 4.143 0.335 3.679 0.00 0.00 -0.210 NA ATOM 5 S LIG 1 3.510 0.098 5.183 0.00 0.00 +0.004 S ATOM 6 C LIG 1 1.935 -0.274 4.655 0.00 0.00 +0.071 A BRANCH 3 7 ATOM 7 C LIG 1 3.540 0.370 1.349 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.527 -0.429 0.759 0.00 0.00 +0.010 A ATOM 9 C LIG 1 4.862 -0.259 -0.587 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.222 0.720 -1.363 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.239 1.523 -0.765 0.00 0.00 +0.013 A ATOM 12 C LIG 1 2.905 1.353 0.582 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 4.579 0.883 -2.821 0.00 0.00 +0.417 C ATOM 14 F LIG 1 4.060 -0.112 -3.593 0.00 0.00 -0.166 F ATOM 15 F LIG 1 5.923 0.865 -3.042 0.00 0.00 -0.166 F ATOM 16 F LIG 1 4.128 2.049 -3.362 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.476 0.917 2.441 0.00 0.00 -0.120 S BRANCH 17 23 ATOM 18 C LIG 1 -3.978 -2.467 0.367 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -3.203 -1.184 0.232 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -3.342 -0.375 -0.908 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -2.634 0.826 -0.994 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -1.764 1.206 0.033 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -1.593 0.394 1.155 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -2.324 -0.791 1.256 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 -4.238 -0.814 -1.849 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.059 -0.357 -3.191 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 -4.929 0.852 -3.498 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -4.823 1.530 -4.508 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.859 1.099 -2.544 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -5.772 0.458 -1.805 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9