REMARK Name = BDB043268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.069 0.467 0.358 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.521 -0.438 0.192 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.207 0.655 -0.123 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.863 1.665 0.126 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.700 -0.479 -1.063 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -2.173 -0.575 -1.205 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -2.814 -1.528 -0.416 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.219 -2.182 0.447 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -4.318 -1.742 -0.622 0.00 0.00 +0.167 C ATOM 10 C LIG 1 -4.644 -1.919 -2.112 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -4.670 -0.685 -2.987 0.00 0.00 -0.040 A ATOM 12 C LIG 1 -3.858 0.443 -2.782 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -3.979 1.533 -3.674 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.842 1.491 -4.769 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.613 0.361 -4.989 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.526 -0.717 -4.109 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -2.917 0.618 -1.612 0.00 0.00 +0.144 C BRANCH 9 18 ATOM 18 N LIG 1 -5.123 -0.768 0.099 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -4.677 -0.162 0.771 0.00 0.00 +0.153 HD ATOM 20 C LIG 1 -6.453 -0.960 0.314 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -7.124 -1.847 -0.187 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -6.887 -0.022 1.186 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.280 0.028 1.584 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -9.199 0.280 0.381 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -8.681 -1.234 2.356 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -8.373 1.234 2.532 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 9 18 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.063 -0.512 -2.410 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -0.003 0.758 -3.260 0.00 0.00 +0.002 C BRANCH 28 29 ATOM 29 C LIG 1 0.908 0.718 -4.490 0.00 0.00 -0.003 C ATOM 30 C LIG 1 2.391 0.788 -4.157 0.00 0.00 +0.004 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 1.772 1.437 1.202 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 1.177 1.461 2.630 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 1.690 2.584 3.551 0.00 0.00 -0.009 C ATOM 34 C LIG 1 1.078 2.453 4.953 0.00 0.00 +0.003 C ATOM 35 C LIG 1 1.662 3.476 5.932 0.00 0.00 +0.000 C ATOM 36 C LIG 1 2.171 4.750 5.256 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.351 5.095 4.022 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.394 3.982 2.972 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 3.301 1.155 1.113 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 4.082 2.278 1.523 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 3.837 3.028 0.952 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 3.753 -0.072 1.934 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 4.783 -0.948 1.173 0.00 0.00 +0.080 C BRANCH 43 46 ATOM 44 N LIG 1 4.941 -2.151 -0.963 0.00 0.00 -0.315 N ATOM 45 H LIG 1 5.916 -1.881 -0.919 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 4.090 -1.594 -0.037 0.00 0.00 +0.216 C ATOM 47 O LIG 1 2.868 -1.595 -0.178 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 4.446 -2.692 -2.214 0.00 0.00 +0.104 C BRANCH 48 49 ATOM 49 C LIG 1 5.277 -3.870 -2.713 0.00 0.00 +0.018 C BRANCH 49 51 ATOM 50 C LIG 1 6.909 -2.496 -4.118 0.00 0.00 +0.004 C ATOM 51 C LIG 1 6.739 -3.553 -3.039 0.00 0.00 -0.002 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 52 ATOM 52 C LIG 1 5.426 -1.984 2.141 0.00 0.00 -0.005 C ATOM 53 C LIG 1 6.697 -2.630 1.581 0.00 0.00 +0.008 C ATOM 54 C LIG 1 4.455 -3.074 2.607 0.00 0.00 +0.008 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 20