REMARK Name = BDB037831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.891 -2.414 -0.002 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.822 -1.370 -0.063 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.506 -0.074 -0.424 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -3.729 0.652 -0.464 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -4.742 -0.167 -0.131 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.097 0.341 -0.754 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -0.191 -0.555 0.126 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -4.176 -1.355 0.174 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -0.528 -2.053 -0.070 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.380 -2.884 -0.196 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.904 2.074 -0.846 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -5.173 2.643 -0.820 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -6.429 2.034 -0.496 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -7.527 2.958 -0.957 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.863 4.150 -1.600 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -7.401 1.579 -1.543 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.370 4.053 -1.196 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.940 2.756 -1.204 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.081 4.955 -0.060 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.892 5.675 0.831 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -5.047 -2.370 0.751 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -5.798 -1.874 2.002 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -7.078 -2.667 2.232 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.913 -3.997 1.749 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -6.856 -4.054 0.322 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -6.029 -2.923 -0.282 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.248 -0.344 -0.011 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.794 -1.169 -0.232 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 1.869 0.742 0.558 0.00 0.00 +0.245 C ATOM 30 O LIG 1 1.261 1.632 1.139 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.354 0.774 0.464 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.073 1.435 1.464 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.469 1.494 1.408 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.168 0.917 0.338 0.00 0.00 -0.044 A ATOM 35 C LIG 1 5.434 0.258 -0.663 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.039 0.187 -0.605 0.00 0.00 +0.013 A BRANCH 34 37 ATOM 37 C LIG 1 7.685 0.957 0.232 0.00 0.00 +0.021 C ATOM 38 C LIG 1 8.313 -0.319 0.827 0.00 0.00 +0.023 C ATOM 39 C LIG 1 9.749 -0.104 1.322 0.00 0.00 +0.084 C ATOM 40 N LIG 1 10.446 0.848 0.460 0.00 0.00 -0.305 NA ATOM 41 C LIG 1 11.880 0.877 0.733 0.00 0.00 +0.104 C ATOM 42 C LIG 1 9.865 2.196 0.550 0.00 0.00 +0.084 C ATOM 43 C LIG 1 8.355 2.198 0.834 0.00 0.00 +0.023 C ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 44 ATOM 44 C LIG 1 -0.869 0.308 -2.265 0.00 0.00 -0.001 C ATOM 45 C LIG 1 0.089 -0.602 -2.998 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.395 0.864 -2.877 0.00 0.00 +0.004 C ENDBRANCH 6 44 BRANCH 1 48 ATOM 47 C LIG 1 -1.999 -4.512 1.312 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -2.191 -3.841 -0.041 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8