REMARK Name = BDB044505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 -3.250 -1.620 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.274 -2.980 -0.860 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.324 -3.588 -1.630 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.483 -4.591 -1.654 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.999 -3.699 -0.160 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.417 -1.449 -0.916 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 2.679 0.236 0.427 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.360 -1.069 0.137 0.00 0.00 -0.302 N ATOM 9 H LIG 1 2.821 -1.834 0.621 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.191 1.184 -0.181 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.695 0.423 1.571 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 N LIG 1 4.529 1.536 1.137 0.00 0.00 -0.270 N ATOM 13 H LIG 1 4.129 2.194 0.475 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 5.883 1.535 1.226 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.535 0.769 1.914 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 6.377 2.498 0.416 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 7.801 2.575 0.144 0.00 0.00 +0.107 C ATOM 18 C LIG 1 7.971 3.811 -0.751 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.241 1.335 -0.645 0.00 0.00 +0.055 C ATOM 20 C LIG 1 8.638 2.761 1.414 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 2.982 0.707 2.918 0.00 0.00 +0.015 C ATOM 22 C LIG 1 1.935 -0.367 3.255 0.00 0.00 +0.010 C BRANCH 21 24 ATOM 23 C LIG 1 4.714 -0.384 4.511 0.00 0.00 +0.004 C ATOM 24 C LIG 1 3.967 0.881 4.098 0.00 0.00 +0.002 C ENDBRANCH 21 24 ENDBRANCH 11 21 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 25 ATOM 25 C LIG 1 1.811 -0.978 -2.331 0.00 0.00 +0.088 C BRANCH 25 26 ATOM 26 C LIG 1 2.977 -1.672 -2.955 0.00 0.00 +0.061 A ATOM 27 N LIG 1 2.904 -2.072 -4.274 0.00 0.00 -0.241 NA ATOM 28 C LIG 1 4.059 -2.633 -4.542 0.00 0.00 +0.196 A ATOM 29 N LIG 1 4.885 -2.619 -3.456 0.00 0.00 -0.351 N ATOM 30 H LIG 1 5.814 -3.021 -3.420 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 4.209 -2.012 -2.431 0.00 0.00 +0.107 A ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -1.793 -3.869 -0.358 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 -1.268 -5.186 -0.129 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -0.371 -5.076 0.247 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -1.667 -3.054 0.933 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 -2.610 -1.869 0.908 0.00 0.00 +0.216 C ATOM 37 N LIG 1 -3.108 -1.504 2.146 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -3.070 -2.206 2.873 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -2.843 -1.229 -0.108 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.189 -0.522 2.218 0.00 0.00 +0.156 C ATOM 41 C LIG 1 -4.705 -0.419 3.647 0.00 0.00 +0.038 C BRANCH 40 42 ATOM 42 C LIG 1 -3.747 0.888 1.738 0.00 0.00 +0.233 C ATOM 43 N LIG 1 -4.784 1.661 1.249 0.00 0.00 -0.308 N ATOM 44 H LIG 1 -5.723 1.278 1.281 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -2.593 1.299 1.808 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -4.632 2.969 0.600 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C LIG 1 -3.688 2.949 -0.652 0.00 0.00 +0.145 C BRANCH 47 48 ATOM 48 O LIG 1 -2.306 2.965 -0.282 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 -2.175 2.315 0.445 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -3.926 1.779 -1.610 0.00 0.00 +0.153 C BRANCH 50 51 ATOM 51 C LIG 1 -5.293 1.815 -2.232 0.00 0.00 +0.309 C ATOM 52 O LIG 1 -5.982 2.822 -2.355 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 -5.648 0.571 -2.661 0.00 0.00 -0.468 OA ATOM 54 C LIG 1 -6.883 0.521 -3.366 0.00 0.00 +0.280 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 55 ATOM 55 C LIG 1 -4.230 4.096 1.580 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -5.236 4.481 2.687 0.00 0.00 -0.015 C ATOM 57 C LIG 1 -6.645 4.749 2.163 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -5.289 3.481 3.841 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 46 55 ENDBRANCH 43 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 59 ATOM 59 C LIG 1 -1.764 -3.845 -2.888 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -1.333 -3.168 -4.207 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -1.868 -1.738 -4.314 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -1.841 -3.991 -5.394 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 27