REMARK Name = BDB040005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.324 -1.704 -0.084 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.420 -0.909 -0.796 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.606 -0.045 -1.634 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.926 -1.272 -0.335 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.147 -0.774 -0.748 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.306 -1.287 -0.148 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.192 -2.282 0.852 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.939 -2.776 1.266 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.809 -2.248 0.648 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.636 -2.557 0.876 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.785 -0.963 -1.364 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -3.381 -0.996 -1.245 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -2.739 -1.707 -0.220 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.541 -2.428 0.676 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.934 -2.410 0.572 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.551 -1.677 -0.436 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 -5.484 -0.168 -2.467 0.00 0.00 +0.172 C ATOM 18 F LIG 1 -6.853 -0.314 -2.395 0.00 0.00 -0.234 F ATOM 19 C LIG 1 -5.107 -0.746 -3.839 0.00 0.00 +0.056 C BRANCH 17 20 ATOM 20 C LIG 1 -5.183 1.352 -2.438 0.00 0.00 +0.274 C ATOM 21 F LIG 1 -3.907 1.580 -2.874 0.00 0.00 -0.233 F BRANCH 20 24 ATOM 22 C LIG 1 -3.054 2.716 -0.570 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -4.460 2.563 -0.308 0.00 0.00 -0.318 N ATOM 24 C LIG 1 -5.419 1.985 -1.104 0.00 0.00 +0.171 A ATOM 25 N LIG 1 -6.586 2.107 -0.498 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 -6.388 2.741 0.704 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -5.108 3.006 0.804 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 1.817 -3.830 2.333 0.00 0.00 +0.418 C ATOM 29 F LIG 1 3.007 -4.212 2.868 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.048 -3.417 3.377 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.229 -4.966 1.867 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 4.667 -0.764 -0.563 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 4.861 0.637 -0.194 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.963 0.845 1.260 0.00 0.00 +0.091 C ATOM 35 C LIG 1 5.698 2.163 1.346 0.00 0.00 -0.015 C ATOM 36 C LIG 1 6.461 2.530 2.601 0.00 0.00 +0.009 C ATOM 37 C LIG 1 5.201 3.266 2.254 0.00 0.00 +0.009 C ATOM 38 C LIG 1 6.251 2.501 -0.009 0.00 0.00 +0.023 C ATOM 39 C LIG 1 6.096 1.189 -0.767 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7