REMARK Name = BDB042704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 1.510 1.520 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.503 1.320 1.331 0.00 0.00 -0.019 A ATOM 3 C LIG 1 0.572 2.133 1.988 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.251 0.247 0.370 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.419 -0.176 -0.267 0.00 0.00 +0.083 A ATOM 6 S LIG 1 -2.788 0.527 0.478 0.00 0.00 -0.070 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.054 -0.332 0.013 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.946 -0.436 1.056 0.00 0.00 -0.309 N ATOM 9 H LIG 1 1.588 -0.319 1.994 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.307 -0.752 -1.113 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.206 -1.144 0.919 0.00 0.00 +0.138 C BRANCH 11 12 ATOM 12 C LIG 1 4.222 -0.491 -0.035 0.00 0.00 +0.157 C BRANCH 12 13 ATOM 13 O LIG 1 5.430 -1.270 0.003 0.00 0.00 -0.388 OA ATOM 14 H LIG 1 5.923 -1.069 -0.814 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.581 0.943 0.368 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 5.159 0.969 1.673 0.00 0.00 -0.392 OA ATOM 17 H LIG 1 5.812 0.242 1.686 0.00 0.00 +0.210 HD ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 19 ATOM 18 C LIG 1 -1.996 2.655 3.786 0.00 0.00 +0.092 C ATOM 19 C LIG 1 -2.601 2.388 2.429 0.00 0.00 +0.167 C ATOM 20 O LIG 1 -3.680 2.910 2.145 0.00 0.00 -0.292 OA ENDBRANCH 1 19 BRANCH 5 21 ATOM 21 N LIG 1 -1.471 -1.109 -1.263 0.00 0.00 -0.306 N ATOM 22 H LIG 1 -0.584 -1.556 -1.524 0.00 0.00 +0.153 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.464 -1.421 -2.220 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -2.394 -2.675 -2.858 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.371 -3.497 -2.574 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -3.347 -3.101 -3.780 0.00 0.00 +0.054 A ATOM 27 C LIG 1 -4.411 -2.262 -4.084 0.00 0.00 +0.016 A ATOM 28 I LIG 1 -5.848 -2.867 -5.456 0.00 0.00 -0.044 I ATOM 29 C LIG 1 -4.514 -1.013 -3.474 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -3.547 -0.600 -2.547 0.00 0.00 +0.027 A ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 9