REMARK Name = BDB041173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.872 0.815 -0.472 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.593 0.455 -0.234 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.632 1.336 -0.553 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -1.943 2.589 -1.071 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.272 2.851 -1.310 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.257 1.982 -1.023 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.181 -0.546 1.148 0.00 0.00 +0.229 A ATOM 8 C LIG 1 -4.907 -0.151 -0.154 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -5.694 -0.752 -1.138 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -6.665 -1.650 -0.819 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -6.832 -1.947 0.474 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -6.133 -1.438 1.489 0.00 0.00 -0.201 NA BRANCH 9 13 ATOM 13 C LIG 1 -5.516 -0.441 -2.615 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -4.280 -0.920 -3.345 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -5.607 -1.548 -3.642 0.00 0.00 +0.010 C ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 -4.760 -0.447 3.462 0.00 0.00 +0.279 C ATOM 17 O LIG 1 -4.445 0.044 2.163 0.00 0.00 -0.479 OA ENDBRANCH 7 17 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 N LIG 1 -0.277 1.025 -0.314 0.00 0.00 -0.322 N ATOM 19 H LIG 1 0.257 1.220 -1.160 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 -0.046 -0.341 0.144 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.444 -0.542 0.307 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.111 -0.021 1.425 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.491 -0.189 1.572 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.233 -0.866 0.597 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.563 -1.397 -0.512 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.184 -1.230 -0.663 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.679 -1.063 0.722 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.608 -0.079 0.989 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.363 1.337 1.126 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.847 -0.660 1.035 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.648 -1.999 0.754 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.295 -2.219 0.545 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.665 -3.099 0.658 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.928 -2.641 0.889 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.446 -4.089 1.563 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.687 -3.679 -0.571 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 4 37 ATOM 37 O LIG 1 -0.990 3.511 -1.387 0.00 0.00 -0.429 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.533 4.150 -0.199 0.00 0.00 +0.541 C ATOM 39 F LIG 1 0.532 4.918 -0.546 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.501 5.003 0.223 0.00 0.00 -0.166 F ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10