REMARK Name = BDB044336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.990 -0.175 1.737 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.196 -0.477 0.626 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.451 0.310 1.229 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.101 -0.908 0.707 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.554 -1.817 0.004 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.130 -0.837 -0.444 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 2.508 -2.337 -0.420 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.500 -2.734 0.702 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.943 -2.483 2.117 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.623 -3.362 3.159 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.361 -4.844 2.893 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.190 -5.167 1.407 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.965 -4.198 0.522 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.584 -0.351 -1.820 0.00 0.00 +0.152 C BRANCH 14 15 ATOM 15 O LIG 1 1.265 1.053 -1.750 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 2.124 1.528 -1.682 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.498 -0.600 -3.040 0.00 0.00 +0.137 C BRANCH 17 19 ATOM 18 C LIG 1 4.460 0.828 -2.437 0.00 0.00 +0.213 C ATOM 19 N LIG 1 3.930 -0.367 -2.872 0.00 0.00 -0.313 N ATOM 20 H LIG 1 4.535 -0.941 -3.445 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.782 1.730 -1.961 0.00 0.00 -0.276 OA BRANCH 18 22 ATOM 22 C LIG 1 5.970 0.893 -2.579 0.00 0.00 +0.096 C BRANCH 22 23 ATOM 23 C LIG 1 6.547 2.191 -2.012 0.00 0.00 +0.012 C BRANCH 23 25 ATOM 24 C LIG 1 8.574 3.490 -1.296 0.00 0.00 +0.007 C ATOM 25 C LIG 1 8.086 2.227 -2.008 0.00 0.00 -0.017 C ATOM 26 C LIG 1 8.674 2.173 -3.419 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.358 -0.636 1.439 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.398 -1.511 0.924 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.408 0.247 1.331 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -3.341 1.408 1.738 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.681 -0.333 0.680 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -5.753 0.642 0.810 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -5.502 1.617 0.916 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -7.062 0.337 0.645 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -7.492 -0.790 0.461 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -7.789 1.475 0.689 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -9.225 1.444 0.491 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -9.921 0.672 1.618 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -9.660 2.915 0.560 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -9.589 0.894 -0.894 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -4.452 -0.781 -0.780 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -4.066 0.328 -1.735 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -5.051 1.058 -2.414 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -4.697 2.100 -3.270 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.354 2.421 -3.462 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.365 1.696 -2.801 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.720 0.654 -1.943 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -0.603 -0.508 3.179 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 0.531 0.296 3.728 0.00 0.00 +0.061 A ATOM 50 N LIG 1 1.410 0.974 2.911 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 2.266 1.559 3.719 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.985 1.288 5.026 0.00 0.00 -0.351 N ATOM 53 H LIG 1 2.497 1.633 5.826 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 0.886 0.477 5.050 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20