REMARK Name = BDB043806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.699 -1.154 0.908 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.759 -1.100 0.941 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.607 -0.500 1.748 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.638 -1.452 0.212 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.683 -1.940 -0.916 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.096 -1.132 0.339 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 3.431 0.262 -0.243 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.343 0.248 -1.488 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.640 -0.393 -2.705 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.124 0.143 -4.055 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.586 0.563 -4.002 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.819 1.677 -2.980 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.812 1.670 -1.826 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.143 -1.754 1.307 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 5.521 0.142 4.094 0.00 0.00 -0.264 N ATOM 16 C LIG 1 5.775 -1.174 4.395 0.00 0.00 +0.403 C ATOM 17 O LIG 1 6.504 -1.598 5.275 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 5.097 -1.978 3.518 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 4.226 -1.143 2.714 0.00 0.00 +0.225 C ATOM 20 C LIG 1 4.864 0.227 2.825 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 7.593 1.491 3.985 0.00 0.00 +0.024 C ATOM 22 C LIG 1 6.259 1.249 4.671 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 5.442 -1.766 0.708 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 6.014 -2.299 1.297 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.768 -1.444 -0.045 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.471 -1.859 -0.925 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -3.002 -0.845 0.062 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -3.340 -0.223 1.072 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.937 -1.046 -1.149 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -5.215 -0.422 -0.839 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -5.276 0.197 -0.039 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -6.379 -0.803 -1.424 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -6.463 -1.627 -2.320 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.399 -0.133 -0.845 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -8.769 -0.374 -1.259 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -9.613 0.556 -0.374 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -9.186 -1.823 -0.980 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.987 0.013 -2.725 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -3.330 -0.546 -2.475 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -2.741 0.848 -2.426 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -1.350 1.033 -2.434 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -0.805 2.317 -2.369 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.643 3.428 -2.301 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.027 3.257 -2.307 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.574 1.974 -2.371 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.858 -1.953 2.214 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.939 -1.049 3.397 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -1.968 -0.151 3.571 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -2.749 -0.003 2.934 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -1.714 0.544 4.718 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.607 0.135 5.294 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.131 -0.875 4.499 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17