REMARK Name = BDB041899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 1.293 0.030 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.969 1.353 -1.140 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.518 -0.038 -1.543 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.752 -0.288 -2.730 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.869 -0.935 -0.510 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.378 -0.651 0.771 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.665 -1.244 2.000 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.679 -0.963 2.901 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.002 0.044 2.350 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.418 0.303 1.036 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.104 -0.671 -1.293 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.790 -0.358 -0.895 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.449 0.908 -0.387 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.460 1.879 -0.304 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.765 1.587 -0.698 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.085 0.322 -1.190 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.372 -2.053 -1.850 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.504 -2.976 -1.048 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.770 -2.363 -2.032 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.264 -1.899 -2.781 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.049 -3.440 -0.012 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.377 -3.648 -2.435 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.969 -2.998 -1.331 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.829 -2.358 -0.255 0.00 0.00 +0.088 C ATOM 25 C LIG 1 8.238 -2.964 -0.145 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.807 -0.882 -0.406 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.675 -0.355 -1.457 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 6.885 -0.212 0.917 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.280 0.265 1.341 0.00 0.00 +0.181 C ATOM 30 O LIG 1 7.985 1.627 0.927 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 6.574 1.290 0.810 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.847 -1.894 2.453 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.788 -2.709 3.593 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.943 -3.333 4.069 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.163 -3.128 3.426 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.234 -2.292 2.313 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.082 -1.667 1.830 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.131 2.195 -0.849 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.053 1.787 -0.700 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.066 3.564 -0.775 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.028 4.200 -0.927 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.362 4.188 -0.475 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -5.476 3.451 -0.282 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -6.429 4.365 -0.034 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -5.977 5.651 -0.052 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -4.635 5.573 -0.337 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -7.827 3.949 0.236 0.00 0.00 +0.107 C ATOM 48 C LIG 1 -9.032 4.735 -0.220 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -8.716 4.633 1.246 0.00 0.00 +0.029 C ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -3.347 -2.260 -0.922 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -2.206 -3.176 -1.348 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 12