REMARK Name = BDB008694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 -1.270 -0.783 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.070 -1.412 -0.707 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.696 -2.448 -1.375 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.044 -2.427 -1.182 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 2.288 -1.397 -0.392 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.057 -3.369 -2.109 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.270 -3.191 -2.114 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.101 -0.764 -0.054 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -1.966 -2.208 -1.494 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.629 -1.063 0.098 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.431 -2.094 0.612 0.00 0.00 +0.024 A ATOM 12 C LIG 1 5.724 -1.827 1.077 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.214 -0.517 1.044 0.00 0.00 +0.013 A ATOM 14 C LIG 1 5.433 0.510 0.515 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.150 0.235 0.034 0.00 0.00 +0.011 A BRANCH 12 16 ATOM 16 C LIG 1 6.599 -2.894 1.630 0.00 0.00 +0.242 C ATOM 17 O LIG 1 7.530 -2.634 2.381 0.00 0.00 -0.270 OA ATOM 18 N LIG 1 6.348 -4.181 1.242 0.00 0.00 -0.325 N ATOM 19 H LIG 1 5.784 -4.399 0.431 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.031 -4.871 1.526 0.00 0.00 +0.145 HD ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.006 -0.240 -0.163 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.502 0.639 -0.180 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -3.592 0.638 -1.818 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.431 -0.078 -0.473 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.073 0.779 0.634 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.121 0.144 2.053 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.555 -0.319 1.743 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.627 0.805 0.693 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.063 -4.198 -2.905 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -1.627 -5.159 -3.518 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.396 -3.957 -2.902 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -3.764 -4.684 -3.444 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.942 0.270 0.962 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.662 1.656 0.415 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.161 2.623 1.302 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.128 3.918 0.867 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.079 4.283 -0.470 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.598 3.328 -1.354 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.887 2.031 -0.918 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.211 5.689 -0.939 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.579 5.748 -2.248 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.868 6.508 -0.813 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.219 6.284 -0.242 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10