REMARK Name = BDB054263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.058 0.462 -2.555 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.961 0.670 -1.170 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.146 1.512 -1.706 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.900 -0.133 -1.504 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.753 -1.270 -1.050 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.021 0.286 -0.232 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.239 1.467 0.741 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.030 1.119 2.021 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.233 0.217 2.991 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.534 1.013 4.087 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.527 1.799 4.944 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.782 2.225 4.182 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.493 2.426 2.701 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.311 -0.071 -1.022 0.00 0.00 +0.147 C BRANCH 14 19 ATOM 15 C LIG 1 -6.758 -3.907 -2.877 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -5.729 -3.144 -2.208 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -5.557 -1.777 -2.369 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -6.317 -0.999 -2.926 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -4.211 -1.401 -1.776 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -3.901 -2.624 -0.902 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -4.561 -3.769 -1.648 0.00 0.00 +0.108 C ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 O LIG 1 -4.562 0.995 -1.959 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -5.381 0.755 -2.445 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.438 0.124 -2.217 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.754 -0.816 -2.429 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.129 0.857 -1.272 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.667 1.882 -0.772 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.512 0.289 -0.899 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.287 1.326 -0.238 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.793 2.002 0.336 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.633 1.258 -0.093 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.341 0.407 -0.608 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.038 2.253 0.727 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.436 2.396 1.087 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.471 3.598 2.042 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.292 2.718 -0.142 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.949 1.161 1.838 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.401 -1.010 -0.073 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.950 -0.820 1.360 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.590 -0.748 1.684 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.186 -0.550 3.005 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.135 -0.425 4.017 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.491 -0.500 3.708 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.897 -0.698 2.387 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.354 -0.028 -3.956 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.021 -1.445 -4.276 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.257 -2.526 -3.470 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -0.689 -2.502 -2.550 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.260 -3.636 -4.072 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.826 -3.340 -5.219 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.681 -1.985 -5.359 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16