REMARK Name = BDB043792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.260 0.893 1.482 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.008 0.069 0.868 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.262 0.249 1.829 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.703 0.238 0.463 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.307 -0.046 -0.668 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.052 -0.461 -0.025 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 4.344 0.365 0.164 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.289 1.880 -0.156 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.705 2.730 0.985 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.792 4.221 0.662 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.101 4.544 -0.660 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.654 3.698 -1.805 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.596 2.203 -1.488 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.256 -1.987 0.246 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 6.471 -3.012 -1.154 0.00 0.00 -0.143 N ATOM 16 C LIG 1 5.897 -2.241 -2.159 0.00 0.00 +0.427 C ATOM 17 O LIG 1 6.458 -1.745 -3.124 0.00 0.00 -0.224 OA ATOM 18 O LIG 1 4.564 -2.045 -1.879 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 4.279 -2.723 -0.642 0.00 0.00 +0.228 C ATOM 20 C LIG 1 5.638 -2.882 -0.000 0.00 0.00 +0.190 C BRANCH 15 21 ATOM 21 O LIG 1 7.819 -2.670 -0.878 0.00 0.00 -0.275 OA BRANCH 21 23 ATOM 22 C LIG 1 10.061 -3.492 -0.861 0.00 0.00 +0.036 C ATOM 23 C LIG 1 8.642 -3.753 -1.313 0.00 0.00 +0.187 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 19 BRANCH 14 24 ATOM 24 O LIG 1 2.005 -2.668 0.038 0.00 0.00 -0.386 OA ATOM 25 H LIG 1 1.466 -2.583 0.850 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -1.609 0.752 0.925 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.642 0.323 0.001 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.661 1.529 1.342 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.547 2.343 2.258 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.999 1.272 0.615 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -5.009 2.092 1.284 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -4.691 2.794 1.944 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -6.350 1.873 1.266 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -7.117 2.555 1.932 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.690 0.854 0.447 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.077 0.486 0.241 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -8.031 -0.714 -0.717 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.746 0.047 1.550 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.847 1.626 -0.439 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -3.894 1.609 -0.889 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.202 0.471 -1.847 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.902 0.752 -3.036 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.153 -0.248 -3.978 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.702 -1.546 -3.749 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.997 -1.841 -2.582 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.743 -0.838 -1.640 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.154 0.352 2.917 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.234 -1.134 3.068 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.154 -1.772 4.225 0.00 0.00 -0.348 N ATOM 50 H LIG 1 0.477 -1.331 5.078 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -0.011 -3.112 4.035 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.492 -3.370 2.842 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -0.687 -2.150 2.253 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18