REMARK Name = BDB037862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.669 -2.171 0.182 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.652 -1.172 0.097 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.373 0.181 0.015 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.622 0.860 -0.026 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.617 -0.037 0.044 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.026 0.710 -0.015 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.886 -0.280 0.811 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -3.026 -1.255 0.036 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.671 -1.736 0.330 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.634 -2.496 0.173 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.838 2.324 -0.122 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -4.123 2.825 -0.321 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.353 4.240 -0.470 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.833 4.482 -0.543 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.514 3.148 -0.399 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.026 5.065 0.585 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.389 2.084 -0.530 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.883 3.101 -0.042 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.444 1.459 -1.870 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.509 0.972 -2.924 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.907 -2.418 0.056 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -5.218 -2.220 -0.728 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -6.076 -3.471 -0.621 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.333 -3.781 0.748 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.144 -4.058 1.484 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.220 -2.850 1.492 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.307 0.034 0.828 0.00 0.00 -0.298 N ATOM 28 H LIG 1 2.964 -0.577 0.343 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.846 1.042 1.587 0.00 0.00 +0.265 C ATOM 30 O LIG 1 2.173 1.788 2.291 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 4.309 1.137 1.477 0.00 0.00 +0.147 A ATOM 32 N LIG 1 5.019 0.316 0.686 0.00 0.00 -0.166 NA ATOM 33 N LIG 1 6.313 0.686 0.849 0.00 0.00 -0.263 N ATOM 34 C LIG 1 6.437 1.760 1.711 0.00 0.00 +0.037 A ATOM 35 C LIG 1 7.698 2.441 2.095 0.00 0.00 +0.065 C ATOM 36 C LIG 1 5.156 2.052 2.133 0.00 0.00 +0.057 A BRANCH 33 37 ATOM 37 C LIG 1 7.347 -0.030 0.069 0.00 0.00 +0.056 C ATOM 38 C LIG 1 7.774 0.835 -1.131 0.00 0.00 +0.036 C ATOM 39 C LIG 1 8.575 -0.391 0.927 0.00 0.00 +0.036 C ATOM 40 C LIG 1 6.799 -1.371 -0.492 0.00 0.00 +0.036 C ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.634 0.971 -1.387 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.501 0.014 -2.550 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -0.182 1.352 -2.602 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.879 -3.940 -1.533 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.851 -3.598 -0.050 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8