REMARK Name = BDB042873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.238 0.477 0.474 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.916 1.056 0.114 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -1.918 0.361 1.043 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.120 -0.799 0.394 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -0.065 0.201 0.052 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -0.527 1.011 1.216 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -2.731 0.017 2.277 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -4.073 -0.376 1.666 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.825 2.069 -0.530 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -5.200 1.505 0.595 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -5.462 1.984 1.833 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -6.288 3.041 1.890 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.859 3.649 0.837 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.620 3.153 -0.400 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.625 1.661 -1.829 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.986 -0.395 -1.929 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.798 0.327 -2.120 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.708 -0.300 -2.743 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.779 -1.642 -3.115 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.958 -2.346 -2.905 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.035 -3.629 -3.283 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.066 -1.733 -2.338 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.812 -0.159 -0.256 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -8.240 0.237 -1.479 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -8.762 1.032 -2.257 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -10.108 0.471 0.089 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.908 1.838 0.748 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -11.026 -0.403 0.942 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.345 -2.319 0.940 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.038 -0.835 0.797 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 1.304 -0.348 0.264 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.569 -1.476 -0.792 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.795 -0.959 -2.215 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.682 -2.448 -0.384 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.289 0.858 0.209 0.00 0.00 +0.021 C BRANCH 35 36 ATOM 36 C LIG 1 3.756 0.517 0.494 0.00 0.00 +0.027 C BRANCH 36 37 ATOM 37 C LIG 1 4.702 1.728 0.741 0.00 0.00 +0.032 C ATOM 38 C LIG 1 4.676 2.717 -0.438 0.00 0.00 +0.031 C ATOM 39 C LIG 1 4.288 2.488 2.017 0.00 0.00 +0.031 C BRANCH 37 40 ATOM 40 N LIG 1 6.074 1.237 0.961 0.00 0.00 -0.276 N ATOM 41 H LIG 1 6.505 1.353 1.868 0.00 0.00 +0.153 HD ATOM 42 C LIG 1 6.840 0.560 0.061 0.00 0.00 +0.404 C ATOM 43 O LIG 1 6.525 0.272 -1.081 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 8.014 0.241 0.651 0.00 0.00 -0.411 OA BRANCH 44 45 ATOM 45 C LIG 1 8.931 -0.498 -0.174 0.00 0.00 +0.368 C ATOM 46 C LIG 1 8.563 -1.979 -0.115 0.00 0.00 +0.100 C BRANCH 45 47 ATOM 47 O LIG 1 10.246 -0.324 0.387 0.00 0.00 -0.425 OA BRANCH 47 48 ATOM 48 C LIG 1 11.280 -0.575 -0.460 0.00 0.00 +0.313 C ATOM 49 O LIG 1 11.165 -0.933 -1.623 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 C LIG 1 12.599 -0.356 0.259 0.00 0.00 +0.092 C ATOM 51 C LIG 1 12.856 -1.504 1.229 0.00 0.00 +0.019 C ATOM 52 C LIG 1 13.745 -0.222 -0.740 0.00 0.00 +0.019 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17