REMARK Name = BDB037545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.598 2.454 0.265 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.846 1.266 0.333 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.291 0.100 0.923 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.118 -0.665 1.165 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.958 -0.068 0.619 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.709 -0.070 1.350 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.604 0.974 0.644 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.463 1.008 -0.053 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.939 2.368 0.714 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.597 3.352 1.059 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.017 -1.898 1.968 0.00 0.00 +0.268 C ATOM 12 N LIG 1 0.780 -2.929 1.496 0.00 0.00 -0.280 N ATOM 13 C LIG 1 1.595 -2.950 0.274 0.00 0.00 +0.179 C ATOM 14 C LIG 1 2.397 -4.252 0.403 0.00 0.00 +0.039 C ATOM 15 C LIG 1 1.483 -5.157 1.222 0.00 0.00 +0.022 C ATOM 16 C LIG 1 0.848 -4.191 2.208 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.651 -2.008 3.018 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 0.770 -2.952 -0.954 0.00 0.00 +0.085 C ATOM 19 N LIG 1 0.117 -2.949 -1.915 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.140 -1.507 1.095 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.812 -2.202 2.119 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.242 -3.518 1.930 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.007 -4.149 0.716 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -4.413 -5.413 0.539 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -3.358 -3.486 -0.315 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -2.932 -2.170 -0.130 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.252 1.604 -1.073 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.649 1.479 -1.028 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.427 2.054 -2.034 0.00 0.00 +0.123 A ATOM 30 C LIG 1 2.821 2.691 -3.114 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.432 2.788 -3.178 0.00 0.00 +0.006 A ATOM 32 C LIG 1 0.646 2.243 -2.161 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.789 1.955 -2.060 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 5.438 2.450 -0.880 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.270 1.338 -0.215 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 7.629 1.157 -0.784 0.00 0.00 -0.295 NA ATOM 37 C LIG 1 7.549 0.687 -2.174 0.00 0.00 +0.105 C BRANCH 36 38 ATOM 38 C LIG 1 8.352 0.140 0.018 0.00 0.00 +0.108 C ATOM 39 C LIG 1 8.809 0.718 1.372 0.00 0.00 +0.181 C ATOM 40 O LIG 1 10.172 0.271 1.129 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 9.864 0.158 -0.289 0.00 0.00 +0.181 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 42 ATOM 42 N LIG 1 -3.849 0.725 -0.793 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -3.040 0.837 -1.395 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.989 1.079 -1.472 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -4.919 1.438 -2.642 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.299 1.001 -0.791 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -6.652 -0.129 -0.042 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -7.902 -0.195 0.594 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -8.797 0.876 0.442 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -8.453 1.989 -0.330 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -7.206 2.051 -0.951 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -8.263 -1.409 1.414 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -7.340 -1.669 2.384 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -8.349 -2.541 0.664 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -9.456 -1.294 2.061 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 7 42 BRANCH 1 57 ATOM 56 C LIG 1 -1.564 4.700 -0.835 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -0.997 3.794 0.251 0.00 0.00 +0.112 C ENDBRANCH 1 57 TORSDOF 13