REMARK Name = BDB044431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.009 -0.631 -0.936 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.672 0.148 -0.910 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.202 -1.586 0.042 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.825 -2.750 -0.050 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.038 -1.077 1.227 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.447 -1.309 0.893 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.774 -2.269 0.924 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.158 -0.389 0.148 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.637 0.632 -0.299 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.642 -0.753 -0.044 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.417 0.472 -0.143 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.278 1.057 -0.959 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.729 1.177 0.984 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.555 0.767 2.123 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.230 2.376 0.622 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.674 3.339 1.613 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.503 3.823 2.474 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.816 2.778 2.467 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.205 4.523 0.791 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.861 -1.720 -1.216 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.601 -1.155 -2.592 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.601 -0.439 -3.268 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.366 0.081 -4.542 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.131 -0.115 -5.155 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.132 -0.832 -4.497 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.363 -1.349 -3.220 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.648 -1.803 2.522 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.162 -1.124 3.754 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.418 -0.581 3.885 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.143 -0.535 3.179 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.503 -0.029 5.132 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.397 -0.207 5.812 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.562 -0.897 4.975 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.351 -0.891 -2.219 0.00 0.00 +0.090 C BRANCH 34 35 ATOM 35 C LIG 1 1.151 -1.342 -2.121 0.00 0.00 +0.080 C BRANCH 35 36 ATOM 36 N LIG 1 1.249 -2.811 -1.934 0.00 0.00 -0.325 NA ATOM 37 H LIG 1 0.654 -3.070 -1.130 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 0.829 -3.290 -2.727 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 1.927 -0.682 -0.969 0.00 0.00 +0.116 C BRANCH 39 42 ATOM 40 N LIG 1 4.176 -0.567 -0.093 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.791 -1.032 0.725 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.415 -0.577 -1.242 0.00 0.00 +0.215 C ATOM 43 O LIG 1 3.886 -0.400 -2.361 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 5.636 -0.526 -0.141 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 6.162 -1.660 0.765 0.00 0.00 +0.234 C ATOM 46 N LIG 1 7.517 -1.868 0.713 0.00 0.00 -0.308 N ATOM 47 H LIG 1 8.136 -1.176 0.303 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 5.415 -2.332 1.479 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 8.162 -2.850 1.560 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 9.667 -2.756 1.450 0.00 0.00 +0.058 A ATOM 51 N LIG 1 10.197 -1.523 1.215 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 11.544 -1.431 1.157 0.00 0.00 +0.111 A ATOM 53 C LIG 1 12.399 -2.510 1.313 0.00 0.00 +0.020 A ATOM 54 C LIG 1 11.842 -3.762 1.545 0.00 0.00 +0.003 A ATOM 55 C LIG 1 10.458 -3.891 1.622 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 6.221 0.863 0.222 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.644 1.975 -0.665 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 4.763 1.328 2.337 0.00 0.00 +0.004 C ATOM 59 C LIG 1 6.149 1.256 1.716 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 -0.587 0.296 -3.187 0.00 0.00 +0.027 C BRANCH 60 61 ATOM 61 C LIG 1 -0.039 1.676 -2.761 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.299 1.984 -3.434 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -1.041 2.776 -3.133 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 23