REMARK Name = BDB058404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.152 0.682 -0.564 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.303 0.218 -0.556 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.447 1.074 -0.029 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.043 -0.275 -0.824 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.077 -1.381 -1.364 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.471 -0.659 -0.653 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 4.851 -0.703 -0.028 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.892 -1.513 -0.645 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.696 0.055 -0.059 0.00 0.00 +0.235 C ATOM 10 O LIG 1 3.623 1.199 0.391 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.135 -0.077 0.304 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 6.721 0.598 -0.947 0.00 0.00 +0.327 C ATOM 13 O LIG 1 6.209 0.558 -2.061 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 8.480 1.917 -1.747 0.00 0.00 +0.280 C ATOM 15 O LIG 1 7.870 1.262 -0.632 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 7.084 -1.089 0.963 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 7.568 -2.224 0.059 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 8.887 -1.903 -0.587 0.00 0.00 +0.305 C ATOM 19 O LIG 1 9.054 -1.484 -1.719 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 9.931 -2.094 0.241 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 10.713 -1.849 -0.297 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 2.730 -1.085 -2.095 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 2.876 -2.573 -2.079 0.00 0.00 +0.307 C ATOM 24 O LIG 1 3.963 -3.123 -1.967 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.704 -3.240 -2.093 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 0.905 -2.654 -2.012 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.409 -0.063 -0.671 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -3.127 0.318 -1.270 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.767 -1.022 0.246 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -2.012 -1.397 1.139 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.109 -1.544 0.112 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -4.571 -2.535 0.951 0.00 0.00 -0.350 N ATOM 33 H LIG 1 -4.007 -2.949 1.684 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -5.872 -2.867 0.659 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -6.270 -2.069 -0.415 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -7.585 -2.235 -0.896 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -8.459 -3.158 -0.325 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -8.020 -3.933 0.742 0.00 0.00 +0.044 A ATOM 39 CL LIG 1 -9.097 -5.076 1.454 0.00 0.00 -0.083 Cl ATOM 40 CL LIG 1 -8.050 -1.244 -2.210 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 -6.723 -3.808 1.258 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -5.152 -1.247 -0.750 0.00 0.00 +0.042 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 43 ATOM 43 C LIG 1 -1.043 1.500 0.739 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -2.222 2.426 0.948 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -3.243 2.081 1.848 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.369 2.903 2.019 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -4.470 4.102 1.278 0.00 0.00 -0.018 A ATOM 48 C LIG 1 -5.597 4.922 1.448 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -6.613 4.563 2.336 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -6.513 3.381 3.067 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -3.440 4.448 0.388 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -5.399 2.556 2.910 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -2.329 3.619 0.224 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17