REMARK Name = BDB054064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.300 -1.908 -0.385 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.572 -1.769 0.179 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -2.366 -1.046 -0.715 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -3.696 -0.788 -0.441 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -4.211 -1.247 0.778 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -3.408 -1.970 1.695 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -1.583 -0.731 -1.847 0.00 0.00 -0.227 N ATOM 8 C LIG 1 -1.915 0.075 -2.918 0.00 0.00 +0.267 C ATOM 9 O LIG 1 -1.692 -0.216 -4.091 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.062 -2.232 1.385 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -0.278 -1.258 -1.641 0.00 0.00 +0.337 A ATOM 12 O LIG 1 0.706 -1.149 -2.357 0.00 0.00 -0.246 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -2.636 1.349 -2.644 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -3.595 1.792 -3.566 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -4.262 3.001 -3.355 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.965 3.769 -2.230 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -4.778 5.261 -1.975 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -3.000 3.344 -1.317 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -2.328 2.136 -1.525 0.00 0.00 +0.015 A ENDBRANCH 8 13 BRANCH 6 20 ATOM 20 C LIG 1 -3.989 -2.435 3.013 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -3.866 -1.491 3.985 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -3.380 -3.553 3.495 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -5.315 -2.732 2.938 0.00 0.00 -0.166 F ENDBRANCH 6 20 BRANCH 1 24 ATOM 24 C LIG 1 0.854 -2.513 0.231 0.00 0.00 +0.162 C BRANCH 24 30 ATOM 25 C LIG 1 3.214 0.319 1.232 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.020 0.372 2.614 0.00 0.00 +0.083 A ATOM 27 CL LIG 1 3.820 1.545 3.593 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 2.168 -0.544 3.232 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.484 -1.493 2.467 0.00 0.00 +0.007 A ATOM 30 C LIG 1 1.633 -1.526 1.074 0.00 0.00 -0.024 A ATOM 31 C LIG 1 2.499 -0.604 0.461 0.00 0.00 +0.052 A BRANCH 25 32 ATOM 32 O LIG 1 4.042 1.225 0.617 0.00 0.00 -0.476 OA BRANCH 32 34 ATOM 33 C LIG 1 6.387 0.748 1.004 0.00 0.00 +0.064 C ATOM 34 C LIG 1 5.212 0.606 0.042 0.00 0.00 +0.278 C BRANCH 34 35 ATOM 35 C LIG 1 5.542 1.339 -1.262 0.00 0.00 +0.346 C ATOM 36 O LIG 1 6.496 1.067 -1.977 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 4.667 2.335 -1.562 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 3.984 2.394 -0.859 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 8