REMARK Name = BDB044490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.228 0.815 0.212 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.177 1.648 0.788 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.089 -0.187 0.592 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.080 -1.300 0.066 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.005 0.157 1.777 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.293 -0.490 1.525 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.269 -1.502 1.487 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.246 0.155 0.763 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -4.083 1.315 0.375 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.512 -0.677 0.369 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -6.119 -1.275 1.647 0.00 0.00 +0.042 C BRANCH 10 12 ATOM 12 N LIG 1 -6.392 0.325 -0.251 0.00 0.00 -0.267 N ATOM 13 H LIG 1 -5.952 1.173 -0.595 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.722 0.226 -0.496 0.00 0.00 +0.402 C ATOM 15 O LIG 1 -8.454 -0.678 -0.133 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.102 1.315 -1.204 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.477 1.472 -1.638 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.433 1.579 -0.446 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.886 0.353 -2.604 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.493 2.806 -2.400 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 12 BRANCH 10 21 ATOM 21 C LIG 1 -5.031 -1.755 -0.640 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 -6.084 -2.523 -1.402 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.456 -2.117 -2.692 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.425 -2.823 -3.406 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.032 -3.942 -2.841 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.669 -4.356 -1.561 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.697 -3.653 -0.845 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -1.333 -0.355 3.058 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -1.992 0.169 4.312 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -1.541 1.356 4.906 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -2.162 1.852 6.054 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.239 1.170 6.615 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.696 -0.010 6.031 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.076 -0.509 4.885 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 0.793 0.646 -0.832 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 2.001 -0.137 -0.211 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 1.692 -1.546 -0.212 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 0.728 -1.653 -0.074 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 3.343 0.009 -0.930 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 5.629 -0.762 -0.713 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.687 -0.447 -1.675 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.500 -0.366 -0.021 0.00 0.00 +0.216 C ATOM 43 O LIG 1 4.471 -0.248 1.200 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 6.912 -0.875 -0.016 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 7.587 0.513 -0.089 0.00 0.00 +0.234 C ATOM 46 N LIG 1 8.383 0.825 0.988 0.00 0.00 -0.308 N ATOM 47 H LIG 1 8.585 0.120 1.684 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.446 1.262 -1.057 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.250 1.985 0.982 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 10.628 1.616 0.485 0.00 0.00 +0.058 A ATOM 51 N LIG 1 11.491 1.082 1.389 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 12.710 0.715 0.937 0.00 0.00 +0.111 A ATOM 53 C LIG 1 13.114 0.834 -0.382 0.00 0.00 +0.020 A ATOM 54 C LIG 1 12.213 1.363 -1.298 0.00 0.00 +0.003 A ATOM 55 C LIG 1 10.950 1.758 -0.864 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 7.782 -2.006 -0.624 0.00 0.00 +0.015 C ATOM 57 C LIG 1 8.249 -1.700 -2.054 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 9.686 -3.639 -0.091 0.00 0.00 +0.004 C ATOM 59 C LIG 1 8.975 -2.348 0.294 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 1.153 2.019 -1.437 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.022 2.823 -2.125 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.940 3.498 -1.148 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -0.750 2.000 -3.156 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 35 60 ENDBRANCH 1 35 TORSDOF 23