REMARK Name = BDB030504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.129 0.533 -1.524 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.409 0.838 -0.369 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.934 0.646 0.855 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.138 1.393 -0.499 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.398 1.622 -1.709 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.365 1.315 -2.767 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.599 0.790 -2.737 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 4.156 0.031 -2.717 0.00 0.00 +0.131 C ATOM 9 N LIG 1 3.437 -0.000 -1.441 0.00 0.00 -0.312 N BRANCH 9 10 ATOM 10 C LIG 1 3.493 -1.291 -0.734 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 4.852 -1.495 -0.094 0.00 0.00 -0.030 A ATOM 12 C LIG 1 5.352 -0.555 0.819 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.596 -0.743 1.425 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.367 -1.877 1.131 0.00 0.00 +0.055 A ATOM 15 C LIG 1 6.861 -2.824 0.229 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.616 -2.635 -0.379 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 8.702 -2.080 1.803 0.00 0.00 +0.417 C ATOM 18 F LIG 1 9.499 -2.982 1.162 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.435 -0.934 1.886 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.576 -2.536 3.080 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 N LIG 1 -0.609 1.649 0.673 0.00 0.00 -0.326 N ATOM 22 H LIG 1 0.011 2.082 1.356 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.853 2.402 0.505 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 -3.027 1.492 0.104 0.00 0.00 +0.037 C ATOM 25 C LIG 1 -4.320 2.301 -0.075 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -5.499 1.393 -0.504 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -5.369 -0.005 -0.064 0.00 0.00 -0.292 NA ATOM 28 C LIG 1 -4.704 -0.112 1.228 0.00 0.00 +0.085 C ATOM 29 C LIG 1 -3.246 0.351 1.121 0.00 0.00 +0.023 C BRANCH 25 30 ATOM 30 O LIG 1 -4.132 3.337 -1.039 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -3.832 2.914 -1.864 0.00 0.00 +0.210 HD ENDBRANCH 25 30 BRANCH 27 32 ATOM 32 C LIG 1 -6.639 -0.749 -0.157 0.00 0.00 +0.180 C BRANCH 32 33 ATOM 33 C LIG 1 -7.656 -0.379 0.928 0.00 0.00 +0.225 C ATOM 34 O LIG 1 -8.337 0.641 0.919 0.00 0.00 -0.275 OA ATOM 35 N LIG 1 -7.764 -1.271 1.959 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -8.372 -1.012 2.726 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.090 -2.009 2.105 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10