REMARK Name = BDB042939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.635 -1.161 1.611 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.934 -2.066 0.799 0.00 0.00 +0.187 A ATOM 3 N LIG 1 2.350 -3.348 0.703 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 3.446 -3.663 1.411 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.125 -2.836 2.231 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.700 -1.560 2.346 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.767 -1.688 0.114 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.418 -1.685 0.987 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.557 -2.058 0.050 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.302 -0.871 -0.607 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.563 -1.652 -0.466 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.931 -2.369 0.675 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.918 -3.046 -0.916 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.470 -2.435 -1.124 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.714 -0.814 -0.058 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -5.949 -1.659 0.439 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -5.800 -2.222 1.857 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.356 -2.784 -0.521 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.214 0.062 -1.253 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C LIG 1 -4.376 1.272 -1.687 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 -4.156 2.308 -0.583 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C LIG 1 -3.395 3.520 -1.123 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 -3.096 4.453 -0.042 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -3.967 4.774 0.380 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -2.655 5.286 -0.434 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 2.277 0.153 1.810 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 2.913 1.072 -0.402 0.00 0.00 +0.082 A ATOM 28 C LIG 1 2.066 0.956 0.711 0.00 0.00 +0.143 A ATOM 29 C LIG 1 0.927 1.771 0.790 0.00 0.00 +0.050 A ATOM 30 C LIG 1 0.590 2.620 -0.263 0.00 0.00 +0.042 A ATOM 31 C LIG 1 1.395 2.659 -1.395 0.00 0.00 +0.124 A ATOM 32 F LIG 1 1.059 3.460 -2.414 0.00 0.00 -0.205 F ATOM 33 C LIG 1 2.549 1.892 -1.479 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 5.308 0.617 0.135 0.00 0.00 -0.295 N ATOM 35 C LIG 1 4.143 0.285 -0.561 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.069 -0.663 -1.343 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 5.627 1.885 0.832 0.00 0.00 +0.070 C ATOM 38 C LIG 1 5.474 3.125 -0.049 0.00 0.00 +0.028 C ATOM 39 C LIG 1 4.926 2.052 2.175 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 7.344 -0.049 -1.111 0.00 0.00 +0.024 C ATOM 41 C LIG 1 6.401 -0.355 0.042 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 13