REMARK Name = BDB005380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.252 0.809 0.370 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.420 -0.322 0.388 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.760 0.089 -0.149 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.087 -0.444 -0.523 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.673 0.777 -1.160 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.762 1.864 -1.217 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.878 2.949 -1.764 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.586 1.380 -0.537 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.652 1.831 -0.240 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.960 0.775 -1.766 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.850 1.869 -1.684 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.596 3.107 -0.864 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.087 1.808 -2.359 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.470 0.668 -3.061 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.617 -0.424 -3.097 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.082 -1.847 -3.947 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.378 -0.376 -2.458 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.926 -0.928 0.645 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.550 -2.187 0.584 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.340 -2.643 1.642 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.519 -1.845 2.769 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.489 -2.410 4.071 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.918 -0.592 2.846 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.128 -0.134 1.788 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.977 1.339 0.304 0.00 0.00 -0.038 A ATOM 26 C LIG 1 3.630 1.259 -0.069 0.00 0.00 +0.019 A ATOM 27 C LIG 1 2.641 0.866 0.850 0.00 0.00 +0.059 A ATOM 28 C LIG 1 3.006 0.588 2.180 0.00 0.00 +0.131 A ATOM 29 C LIG 1 4.356 0.643 2.546 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.332 1.008 1.615 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 1.995 0.254 3.045 0.00 0.00 -0.494 OA ATOM 32 C LIG 1 2.275 0.367 4.435 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 6.029 1.741 -0.698 0.00 0.00 +0.130 C BRANCH 33 37 ATOM 34 C LIG 1 6.622 -0.790 -3.464 0.00 0.00 +0.128 C ATOM 35 N LIG 1 6.105 0.273 -2.640 0.00 0.00 -0.318 N ATOM 36 H LIG 1 5.467 0.939 -3.057 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 6.644 0.543 -1.399 0.00 0.00 +0.217 C ATOM 38 O LIG 1 7.536 -0.131 -0.890 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.818 -1.676 0.762 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.697 -2.657 -0.407 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.085 -2.198 1.996 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7