REMARK Name = BDB044237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.291 1.131 1.040 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.008 0.902 0.166 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.937 1.706 0.487 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.805 2.529 -0.087 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.036 -0.305 0.391 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.187 1.670 -0.455 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.425 1.037 -0.016 0.00 0.00 -0.288 N ATOM 8 H LIG 1 4.486 0.071 -0.309 0.00 0.00 +0.151 HD ATOM 9 C LIG 1 4.807 1.213 1.294 0.00 0.00 +0.303 C ATOM 10 N LIG 1 5.965 0.555 1.650 0.00 0.00 -0.281 N ATOM 11 C LIG 1 6.842 -0.174 0.725 0.00 0.00 +0.137 C ATOM 12 C LIG 1 7.895 -0.999 1.472 0.00 0.00 +0.179 C ATOM 13 O LIG 1 8.711 -0.220 2.357 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 8.039 0.907 2.936 0.00 0.00 +0.179 C ATOM 15 C LIG 1 6.516 0.760 2.990 0.00 0.00 +0.137 C ATOM 16 O LIG 1 4.159 1.913 2.072 0.00 0.00 -0.253 OA ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.052 1.788 -1.980 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 3.676 -1.892 -4.173 0.00 0.00 +0.120 A ATOM 19 C LIG 1 4.734 -1.007 -3.967 0.00 0.00 +0.046 A ATOM 20 C LIG 1 4.526 0.183 -3.261 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.260 0.505 -2.752 0.00 0.00 -0.045 A ATOM 22 C LIG 1 2.203 -0.386 -2.962 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.414 -1.575 -3.663 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 4.979 -3.406 -5.460 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.741 -3.085 -4.838 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.289 1.007 -0.124 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -2.347 0.158 0.113 0.00 0.00 -0.308 N ATOM 28 H LIG 1 -2.619 0.012 1.084 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -1.147 1.627 -1.180 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.431 0.006 -0.852 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 -4.449 1.179 -0.737 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 O LIG 1 -5.286 1.208 -1.902 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 -4.707 1.415 -2.659 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -5.343 1.135 0.532 0.00 0.00 +0.145 C BRANCH 34 35 ATOM 35 O LIG 1 -4.541 0.902 1.693 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -5.155 0.631 2.400 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -6.145 2.446 0.673 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -7.105 2.497 1.882 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -6.420 3.015 3.151 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -8.292 3.415 1.562 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 41 ATOM 41 C LIG 1 -4.085 -1.385 -0.716 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -3.109 -2.563 -0.929 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.810 -3.901 -0.662 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.829 -5.077 -0.708 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.667 -4.863 -1.678 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -2.053 -3.943 -2.826 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.475 -2.556 -2.335 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 48 ATOM 48 C LIG 1 -0.847 2.025 2.155 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.073 1.917 3.431 0.00 0.00 +0.038 A ATOM 50 N LIG 1 1.298 2.010 3.521 0.00 0.00 -0.348 N ATOM 51 H LIG 1 1.962 2.134 2.764 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 1.635 1.861 4.837 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.576 1.677 5.590 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.489 1.719 4.732 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18