REMARK Name = BDB050054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.721 2.167 1.933 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -2.993 1.813 2.169 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -3.804 2.738 2.709 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.397 4.011 3.032 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.081 4.281 2.767 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -1.237 3.385 2.227 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -5.175 2.298 2.894 0.00 0.00 +0.100 A ATOM 8 N LIG 1 -5.769 2.136 4.137 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -7.071 1.696 3.911 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -7.902 1.484 5.048 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -7.409 1.686 6.285 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.037 2.116 6.493 0.00 0.00 +0.018 A ATOM 13 N LIG 1 -7.311 1.528 2.632 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -5.252 2.331 5.424 0.00 0.00 +0.093 A ATOM 15 C LIG 1 -6.141 1.876 1.988 0.00 0.00 +0.099 A BRANCH 15 16 ATOM 16 C LIG 1 -6.025 1.759 0.540 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -6.722 0.724 -0.103 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -6.656 0.572 -1.494 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -5.864 1.444 -2.248 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.176 2.482 -1.621 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.266 2.645 -0.235 0.00 0.00 +0.010 A BRANCH 18 22 ATOM 22 C LIG 1 -7.397 -0.513 -2.200 0.00 0.00 +0.248 C ATOM 23 N LIG 1 -8.595 -0.872 -1.615 0.00 0.00 -0.277 N ATOM 24 H LIG 1 -8.982 -0.234 -0.925 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -6.946 -0.938 -3.256 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.470 -1.908 -2.020 0.00 0.00 +0.105 A ATOM 27 C LIG 1 -9.136 -3.000 -2.824 0.00 0.00 +0.147 A ATOM 28 F LIG 1 -7.882 -3.221 -3.237 0.00 0.00 -0.203 F ATOM 29 C LIG 1 -10.091 -3.963 -3.165 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -11.399 -3.861 -2.693 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -11.745 -2.797 -1.865 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -10.783 -1.843 -1.534 0.00 0.00 +0.147 A ATOM 33 F LIG 1 -11.139 -0.825 -0.733 0.00 0.00 -0.203 F ENDBRANCH 23 26 ENDBRANCH 18 22 ENDBRANCH 15 16 ENDBRANCH 3 7 BRANCH 1 34 ATOM 34 N LIG 1 -0.938 1.187 1.344 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -1.489 0.362 1.138 0.00 0.00 +0.155 HD BRANCH 34 37 ATOM 36 C LIG 1 0.788 -0.041 0.177 0.00 0.00 +0.143 A ATOM 37 C LIG 1 0.377 1.127 0.859 0.00 0.00 +0.076 A ATOM 38 C LIG 1 1.304 2.156 1.012 0.00 0.00 +0.029 A ATOM 39 C LIG 1 2.603 2.033 0.504 0.00 0.00 +0.025 A ATOM 40 C LIG 1 3.030 0.878 -0.168 0.00 0.00 +0.033 A ATOM 41 C LIG 1 2.094 -0.154 -0.326 0.00 0.00 +0.070 A BRANCH 40 42 ATOM 42 N LIG 1 4.345 0.823 -0.662 0.00 0.00 -0.330 N ATOM 43 C LIG 1 5.367 0.849 0.402 0.00 0.00 +0.106 C ATOM 44 C LIG 1 6.725 1.181 -0.215 0.00 0.00 +0.038 C ATOM 45 C LIG 1 7.133 0.173 -1.311 0.00 0.00 +0.060 C ATOM 46 C LIG 1 5.993 0.181 -2.358 0.00 0.00 +0.038 C ATOM 47 C LIG 1 4.639 -0.147 -1.727 0.00 0.00 +0.106 C BRANCH 45 48 ATOM 48 N LIG 1 7.413 -1.212 -0.842 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 8.292 -1.307 0.341 0.00 0.00 +0.102 C ATOM 50 C LIG 1 9.792 -1.084 0.064 0.00 0.00 +0.124 C ATOM 51 N LIG 1 10.287 -1.889 -1.101 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 9.259 -2.835 -1.619 0.00 0.00 +0.124 C ATOM 53 C LIG 1 7.963 -2.054 -1.942 0.00 0.00 +0.102 C BRANCH 51 54 ATOM 54 S LIG 1 11.855 -2.503 -0.906 0.00 0.00 +0.029 S ATOM 55 O LIG 1 12.663 -1.458 -0.315 0.00 0.00 -0.158 OA ATOM 56 O LIG 1 11.744 -3.807 -0.290 0.00 0.00 -0.158 OA ATOM 57 C LIG 1 12.392 -2.705 -2.592 0.00 0.00 +0.215 C ENDBRANCH 51 54 ENDBRANCH 45 48 ENDBRANCH 40 42 BRANCH 36 59 ATOM 58 C LIG 1 0.112 -2.136 -0.756 0.00 0.00 +0.277 C ATOM 59 O LIG 1 -0.182 -1.015 0.068 0.00 0.00 -0.493 OA ENDBRANCH 36 59 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 10