REMARK Name = BDB021799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.056 1.222 0.752 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -4.221 0.352 0.516 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.846 0.607 0.632 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -4.550 -0.928 0.126 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.852 -1.634 0.284 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -5.828 -1.411 -0.231 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.969 -2.800 -0.379 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.202 -3.376 -0.739 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -8.295 -2.535 -0.974 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -8.149 -1.160 -0.838 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -9.202 -0.366 -1.073 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -6.932 -0.593 -0.472 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -7.331 -4.867 -0.908 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -6.488 -5.567 -0.099 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.048 -5.268 -2.178 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.581 -5.332 -0.635 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -1.768 -0.366 0.320 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -1.429 -1.217 1.554 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -0.351 -2.252 1.226 0.00 0.00 +0.086 C ATOM 20 N LIG 1 0.864 -1.684 0.634 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 0.546 -0.863 -0.544 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -0.484 0.235 -0.270 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 1.687 -0.983 1.636 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 3.071 -0.627 1.141 0.00 0.00 -0.033 A ATOM 25 C LIG 1 3.958 -1.620 0.721 0.00 0.00 +0.007 A ATOM 26 C LIG 1 5.243 -1.287 0.270 0.00 0.00 +0.023 A ATOM 27 C LIG 1 5.697 0.040 0.220 0.00 0.00 +0.030 A ATOM 28 C LIG 1 4.790 1.020 0.649 0.00 0.00 +0.023 A ATOM 29 C LIG 1 3.501 0.701 1.103 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 N LIG 1 6.959 0.361 -0.222 0.00 0.00 -0.330 N ATOM 31 C LIG 1 7.432 1.725 -0.441 0.00 0.00 +0.105 C ATOM 32 C LIG 1 8.731 1.543 -1.223 0.00 0.00 +0.020 C ATOM 33 C LIG 1 9.254 0.212 -0.715 0.00 0.00 +0.020 C ATOM 34 C LIG 1 7.984 -0.622 -0.565 0.00 0.00 +0.105 C ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 35 ATOM 35 C LIG 1 -2.478 1.904 1.224 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 -2.079 2.963 0.218 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -2.861 3.231 -0.914 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -2.488 4.225 -1.821 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.334 4.973 -1.601 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.557 4.735 -0.470 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.931 3.742 0.438 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 8