REMARK Name = BDB044489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.137 -0.581 0.692 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.129 0.077 -0.028 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.447 -1.023 0.650 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.998 -1.512 1.639 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.147 -1.009 -0.752 0.00 0.00 +0.112 C ATOM 6 C LIG 1 1.617 0.073 -1.709 0.00 0.00 +0.042 C BRANCH 5 7 ATOM 7 N LIG 1 3.589 -0.824 -0.495 0.00 0.00 -0.300 N ATOM 8 H LIG 1 4.131 -1.669 -0.371 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.116 0.335 0.033 0.00 0.00 +0.235 C ATOM 10 O LIG 1 3.445 1.347 0.234 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.624 0.279 0.355 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.051 1.649 0.613 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.342 2.356 0.776 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.338 2.056 0.475 0.00 0.00 +0.401 C ATOM 15 O LIG 1 8.268 1.319 0.191 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.405 3.385 0.701 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 8.670 4.088 0.609 0.00 0.00 +0.107 C ATOM 18 C LIG 1 9.681 3.567 1.638 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.230 4.039 -0.819 0.00 0.00 +0.055 C ATOM 20 C LIG 1 8.332 5.548 0.952 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.913 -0.627 1.566 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 6.069 -2.087 1.209 0.00 0.00 -0.045 A ATOM 23 C LIG 1 7.149 -2.511 0.421 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.288 -3.856 0.076 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.352 -4.789 0.518 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.282 -4.381 1.311 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.143 -3.037 1.659 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 5 28 ATOM 28 C LIG 1 1.879 -2.429 -1.342 0.00 0.00 +0.070 C BRANCH 28 29 ATOM 29 C LIG 1 2.567 -2.747 -2.652 0.00 0.00 -0.045 A ATOM 30 C LIG 1 3.849 -3.315 -2.665 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.490 -3.594 -3.874 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.855 -3.314 -5.082 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.576 -2.762 -5.082 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.934 -2.483 -3.874 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 -0.623 -0.528 1.942 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -2.155 -0.729 1.738 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 -2.861 -0.460 2.953 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -2.557 -1.103 3.618 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -2.792 0.084 0.610 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 -5.206 -0.215 0.648 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -5.196 0.683 1.121 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.020 -0.629 0.088 0.00 0.00 +0.216 C ATOM 43 O LIG 1 -3.939 -1.511 -0.763 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -6.483 -0.609 0.057 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 -6.760 0.433 -1.054 0.00 0.00 +0.234 C ATOM 46 N LIG 1 -7.362 -0.074 -2.182 0.00 0.00 -0.308 N ATOM 47 H LIG 1 -7.765 -1.003 -2.158 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -6.472 1.625 -0.929 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -7.810 0.786 -3.256 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 -9.245 1.211 -3.050 0.00 0.00 +0.058 A ATOM 51 N LIG 1 -10.210 0.320 -3.402 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 -11.493 0.683 -3.187 0.00 0.00 +0.111 A ATOM 53 C LIG 1 -11.871 1.886 -2.618 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -10.871 2.779 -2.249 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -9.538 2.438 -2.460 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -7.612 -0.609 1.114 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -8.953 -1.055 0.518 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 -7.006 -2.931 2.091 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -7.270 -1.456 2.362 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 60 ATOM 60 C LIG 1 -0.148 0.594 2.904 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 -0.402 2.091 2.633 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.189 2.534 1.191 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -1.739 2.585 3.184 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 35 60 ENDBRANCH 1 35 TORSDOF 23