REMARK Name = BDB008721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.921 -1.150 0.151 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.715 -1.553 -0.421 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.729 -2.285 -1.596 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.528 -2.583 -2.019 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -1.351 -2.112 -1.097 0.00 0.00 +0.162 A ATOM 6 N LIG 1 1.837 -2.655 -2.251 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.954 -2.260 -1.631 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.633 -1.412 -0.134 0.00 0.00 -0.314 N ATOM 9 N LIG 1 3.040 -1.546 -0.485 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.805 -2.304 -1.148 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -3.432 -2.504 0.034 0.00 0.00 -0.243 NA ATOM 12 C LIG 1 -4.773 -2.746 0.011 0.00 0.00 +0.108 A ATOM 13 C LIG 1 -5.502 -2.782 -1.176 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -4.843 -2.578 -2.392 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -3.465 -2.349 -2.370 0.00 0.00 +0.040 A BRANCH 12 16 ATOM 16 C LIG 1 -5.489 -2.964 1.328 0.00 0.00 +0.390 C ATOM 17 F LIG 1 -6.367 -4.008 1.287 0.00 0.00 -0.202 F ATOM 18 F LIG 1 -6.222 -1.879 1.710 0.00 0.00 -0.202 F ENDBRANCH 12 16 BRANCH 14 19 ATOM 19 C LIG 1 -5.585 -2.645 -3.699 0.00 0.00 +0.372 C ATOM 20 F LIG 1 -6.918 -2.398 -3.564 0.00 0.00 -0.204 F ATOM 21 F LIG 1 -5.131 -1.735 -4.605 0.00 0.00 -0.204 F ENDBRANCH 14 19 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 2.019 -0.406 1.319 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.210 0.168 1.502 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 3.412 0.430 3.105 0.00 0.00 +0.028 C ATOM 25 C LIG 1 3.274 0.306 1.584 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 3.237 1.709 0.971 0.00 0.00 +0.009 C ATOM 27 C LIG 1 3.346 1.833 -0.577 0.00 0.00 +0.005 C ATOM 28 C LIG 1 4.140 3.133 -0.341 0.00 0.00 +0.001 C ATOM 29 C LIG 1 4.549 2.543 1.024 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 4.247 -2.647 -2.298 0.00 0.00 +0.375 C ATOM 31 O LIG 1 4.379 -3.298 -3.322 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 5.346 -2.193 -1.649 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 6.090 -2.526 -2.191 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -1.194 -0.644 0.970 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -1.038 0.857 0.817 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -1.046 1.501 -0.429 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.891 2.888 -0.515 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.741 3.666 0.641 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.779 3.030 1.889 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.932 1.645 1.976 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.583 5.163 0.538 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -1.775 5.801 0.380 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.191 5.543 -0.516 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.004 5.717 1.641 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 11