REMARK Name = BDB044580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.183 -2.354 1.218 0.00 0.00 +0.127 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.158 -1.832 0.844 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.897 -1.822 -0.144 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.156 -1.919 1.776 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.325 -1.709 2.973 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 2.505 -1.371 1.174 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 N LIG 1 4.064 0.173 0.041 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.511 0.247 0.948 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.121 -0.815 -0.130 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.788 -1.224 -1.245 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.841 0.666 -1.102 0.00 0.00 +0.186 C BRANCH 11 12 ATOM 12 C LIG 1 6.063 -0.229 -1.337 0.00 0.00 +0.328 C ATOM 13 O LIG 1 6.548 -0.990 -0.508 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 7.671 -0.867 -2.918 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.551 -0.040 -2.597 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.253 2.138 -0.942 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.964 2.466 0.353 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.240 2.953 1.451 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.886 3.240 2.655 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.260 3.042 2.774 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.989 2.560 1.689 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.346 2.274 0.483 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 23 ATOM 23 C LIG 1 3.338 -2.501 1.827 0.00 0.00 +0.012 C ATOM 24 C LIG 1 4.590 -1.975 2.531 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.715 -3.614 0.842 0.00 0.00 +0.009 C ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -1.695 -1.376 0.159 0.00 0.00 +0.125 C BRANCH 26 27 ATOM 27 O LIG 1 -0.984 -1.613 -1.062 0.00 0.00 -0.391 OA ATOM 28 H LIG 1 -1.293 -2.449 -1.452 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -3.201 -1.560 -0.087 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 -3.804 -0.413 -0.921 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 N LIG 1 -3.912 0.777 -0.082 0.00 0.00 -0.311 N ATOM 32 H LIG 1 -4.403 0.678 0.812 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -3.997 2.043 -0.626 0.00 0.00 +0.230 C ATOM 34 O LIG 1 -3.863 2.282 -1.826 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.319 3.154 0.403 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 N LIG 1 -3.659 4.410 -0.042 0.00 0.00 -0.320 NA ATOM 37 H LIG 1 -4.160 5.220 0.318 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 -3.723 4.444 -1.065 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -5.844 3.314 0.516 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 C LIG 1 -6.552 2.193 1.214 0.00 0.00 +0.061 A ATOM 41 N LIG 1 -5.874 1.163 1.834 0.00 0.00 -0.241 NA ATOM 42 C LIG 1 -6.803 0.389 2.349 0.00 0.00 +0.196 A ATOM 43 N LIG 1 -8.054 0.860 2.077 0.00 0.00 -0.351 N ATOM 44 H LIG 1 -8.923 0.441 2.377 0.00 0.00 +0.166 HD ATOM 45 C LIG 1 -7.912 2.013 1.358 0.00 0.00 +0.107 A ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 46 ATOM 46 C LIG 1 -5.204 -0.792 -1.464 0.00 0.00 +0.025 C BRANCH 46 47 ATOM 47 C LIG 1 -5.211 -1.219 -2.947 0.00 0.00 -0.015 C ATOM 48 C LIG 1 -4.353 -2.454 -3.225 0.00 0.00 +0.007 C ATOM 49 C LIG 1 -6.650 -1.481 -3.403 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 30 46 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 20