REMARK Name = BDB044648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 1.342 -1.812 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.850 0.556 -1.303 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.969 1.503 -0.923 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.572 0.179 -1.655 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.260 -0.993 -1.869 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.866 -0.426 -0.889 0.00 0.00 +0.109 C BRANCH 6 7 ATOM 7 C LIG 1 -2.625 -0.823 0.581 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.078 -2.249 0.959 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.554 -2.619 2.355 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.829 -4.085 2.703 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.079 -4.649 2.028 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.124 -3.570 1.797 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.602 -2.447 0.895 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.263 0.145 -1.220 0.00 0.00 +0.195 C BRANCH 14 15 ATOM 15 O LIG 1 -4.325 0.305 -2.653 0.00 0.00 -0.382 OA ATOM 16 H LIG 1 -3.456 0.664 -2.921 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.634 1.768 -0.515 0.00 0.00 +0.117 P ATOM 18 O LIG 1 -3.389 2.605 -0.349 0.00 0.00 -0.318 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.819 2.569 -1.608 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -7.134 1.844 -1.810 0.00 0.00 +0.012 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -5.923 2.772 1.738 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -5.495 1.497 1.036 0.00 0.00 +0.068 C ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.756 0.757 -1.583 0.00 0.00 -0.302 N ATOM 24 H LIG 1 2.021 0.023 -2.231 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.258 0.657 -0.301 0.00 0.00 +0.234 C ATOM 26 O LIG 1 1.737 1.208 0.669 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.483 -0.264 -0.161 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.239 0.195 1.005 0.00 0.00 -0.303 N ATOM 29 H LIG 1 3.701 0.280 1.860 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 5.282 1.086 0.853 0.00 0.00 +0.217 C ATOM 31 O LIG 1 5.725 1.420 -0.240 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 5.821 1.605 2.184 0.00 0.00 +0.075 C ATOM 33 C LIG 1 6.439 0.464 3.013 0.00 0.00 +0.013 C ATOM 34 C LIG 1 7.856 0.911 3.352 0.00 0.00 +0.001 C ATOM 35 C LIG 1 8.223 1.862 2.228 0.00 0.00 +0.001 C ATOM 36 C LIG 1 6.936 2.643 2.015 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 2.986 -1.708 0.011 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.105 -2.723 -0.028 0.00 0.00 -0.045 A ATOM 39 C LIG 1 4.570 -3.219 -1.254 0.00 0.00 +0.004 A ATOM 40 C LIG 1 5.617 -4.141 -1.292 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.209 -4.575 -0.107 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.756 -4.086 1.117 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.709 -3.164 1.157 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.372 1.948 -3.220 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -0.854 2.835 -3.516 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -0.836 3.263 -4.987 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -0.905 4.077 -2.625 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17