REMARK Name = BDB050297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.418 -0.915 2.377 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.348 -1.119 0.188 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -5.032 0.238 0.180 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.795 0.676 0.681 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.887 -0.280 1.198 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.654 0.193 1.685 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -1.342 1.563 1.673 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -2.248 2.486 1.167 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.214 -1.594 1.216 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -3.470 2.044 0.672 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.417 -1.986 0.729 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -7.037 -2.742 0.117 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.624 -1.673 -0.319 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.277 -0.945 -1.289 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.881 -0.093 -1.655 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.564 -1.350 -1.809 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -9.647 -0.432 -1.302 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -10.119 -0.563 0.013 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -11.110 0.291 0.500 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -11.653 1.292 -0.318 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -11.170 1.431 -1.628 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -10.177 0.577 -2.115 0.00 0.00 +0.006 A BRANCH 20 23 ATOM 23 C LIG 1 -12.711 2.224 0.219 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -13.590 1.608 1.058 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -12.178 3.258 0.928 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -13.471 2.796 -0.759 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 27 ATOM 27 S LIG 1 0.382 -1.776 0.687 0.00 0.00 -0.050 S BRANCH 27 28 ATOM 28 C LIG 1 1.534 -0.513 0.130 0.00 0.00 +0.045 A ATOM 29 C LIG 1 2.784 -0.323 0.749 0.00 0.00 +0.085 A ATOM 30 C LIG 1 3.628 0.682 0.215 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.885 0.892 0.800 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.278 0.116 1.885 0.00 0.00 +0.055 A ATOM 33 C LIG 1 4.391 -0.819 2.376 0.00 0.00 +0.124 A ATOM 34 C LIG 1 3.219 1.460 -0.881 0.00 0.00 +0.010 A ATOM 35 C LIG 1 1.978 1.253 -1.472 0.00 0.00 +0.002 A ATOM 36 N LIG 1 3.181 -1.058 1.818 0.00 0.00 -0.253 NA ATOM 37 C LIG 1 1.139 0.266 -0.972 0.00 0.00 +0.018 A BRANCH 32 38 ATOM 38 C LIG 1 6.576 0.293 2.551 0.00 0.00 +0.246 C ATOM 39 N LIG 1 7.730 0.224 1.813 0.00 0.00 -0.307 N ATOM 40 H LIG 1 8.565 0.300 2.384 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.612 0.486 3.761 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 7.877 -0.368 0.498 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 9.322 -0.671 0.205 0.00 0.00 -0.030 A ATOM 44 C LIG 1 9.894 -1.872 0.649 0.00 0.00 +0.006 A ATOM 45 C LIG 1 11.241 -2.149 0.405 0.00 0.00 +0.013 A ATOM 46 C LIG 1 12.044 -1.230 -0.286 0.00 0.00 +0.055 A ATOM 47 C LIG 1 11.474 -0.020 -0.712 0.00 0.00 +0.013 A ATOM 48 C LIG 1 10.127 0.258 -0.467 0.00 0.00 +0.006 A BRANCH 46 49 ATOM 49 C LIG 1 13.505 -1.513 -0.537 0.00 0.00 +0.417 C ATOM 50 F LIG 1 14.316 -0.887 0.360 0.00 0.00 -0.166 F ATOM 51 F LIG 1 13.820 -2.837 -0.463 0.00 0.00 -0.166 F ATOM 52 F LIG 1 13.920 -1.102 -1.768 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 32 38 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11