REMARK Name = BDB041886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.426 -1.565 1.263 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.402 -2.388 0.769 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.168 -1.919 0.361 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.364 -3.067 0.278 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.043 -4.181 0.558 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.889 -0.461 0.245 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.229 0.266 0.002 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.343 -3.774 0.649 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -4.255 -0.173 1.084 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.910 0.663 1.714 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.840 -0.298 -0.842 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.496 -0.041 -0.477 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.500 0.118 -1.446 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.164 -0.006 -2.798 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -0.153 -0.261 -3.175 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.147 -0.405 -2.207 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 2.925 0.373 -1.038 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 3.660 -0.866 -0.924 0.00 0.00 -0.311 N ATOM 19 H LIG 1 3.131 -1.729 -0.869 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.979 -1.021 -0.606 0.00 0.00 +0.218 C ATOM 21 O LIG 1 5.395 -2.153 -0.363 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 5.890 0.207 -0.634 0.00 0.00 +0.089 C ATOM 23 C LIG 1 6.314 0.418 -2.095 0.00 0.00 +0.019 C BRANCH 22 24 ATOM 24 C LIG 1 7.110 0.028 0.322 0.00 0.00 +0.065 C ATOM 25 C LIG 1 6.636 -0.163 1.780 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 N LIG 1 8.089 1.119 0.087 0.00 0.00 -0.299 NA ATOM 27 C LIG 1 7.765 2.403 0.723 0.00 0.00 +0.086 C ATOM 28 C LIG 1 8.849 2.150 1.780 0.00 0.00 +0.031 C ATOM 29 C LIG 1 9.316 0.990 0.888 0.00 0.00 +0.086 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -4.383 -4.726 0.461 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -5.637 -4.339 -0.033 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.632 -5.297 -0.242 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.378 -6.642 0.024 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.123 -7.036 0.487 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.123 -6.084 0.695 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -3.087 1.721 0.040 0.00 0.00 -0.297 N ATOM 37 H LIG 1 -3.145 2.186 0.945 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.397 2.513 -1.055 0.00 0.00 +0.282 C ATOM 39 O LIG 1 -3.610 2.051 -2.171 0.00 0.00 -0.267 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.468 3.995 -0.758 0.00 0.00 +0.216 A ATOM 41 N LIG 1 -3.762 4.829 -1.774 0.00 0.00 -0.219 NA ATOM 42 C LIG 1 -3.829 6.151 -1.478 0.00 0.00 +0.147 A ATOM 43 C LIG 1 -3.624 6.618 -0.187 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -3.330 5.678 0.776 0.00 0.00 +0.115 A ATOM 45 N LIG 1 -3.241 4.362 0.524 0.00 0.00 -0.232 NA BRANCH 42 46 ATOM 46 C LIG 1 -4.183 7.143 -2.576 0.00 0.00 +0.434 C ATOM 47 F LIG 1 -3.610 8.368 -2.374 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -3.789 6.759 -3.821 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -5.523 7.379 -2.653 0.00 0.00 -0.164 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -4.758 -1.915 3.697 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -5.371 -1.987 2.304 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 11