REMARK Name = BDB035566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.425 0.292 0.232 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.019 0.208 0.146 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.351 -0.815 -0.538 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.131 -1.817 -1.137 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.533 -1.784 -1.112 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.145 -0.738 -0.409 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.069 -0.848 -0.612 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.938 0.195 -0.273 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.720 1.338 0.091 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.303 -0.303 -0.478 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.500 0.355 -0.264 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.686 -0.336 -0.547 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.622 -1.672 -1.014 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.393 -2.325 -1.231 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.232 -1.607 -0.954 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.799 -2.011 -1.095 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.326 -3.737 -1.744 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.651 -3.819 -2.924 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.542 -4.303 -1.967 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.671 -4.568 -0.888 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.030 0.326 -0.319 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.545 -0.045 0.994 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.829 0.166 1.694 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.879 0.452 1.379 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.982 1.992 1.269 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.776 1.825 -0.041 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.934 0.319 0.261 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.296 -0.136 2.720 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -4.546 3.186 -0.278 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.536 2.935 0.865 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.156 1.496 1.028 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.448 2.130 0.396 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.321 1.102 2.552 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.346 0.419 3.153 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.552 -0.095 2.557 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.014 0.325 4.470 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.859 0.913 4.676 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.419 1.400 3.467 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -3.164 3.721 -2.210 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.130 2.857 -1.624 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -4.233 -2.854 -1.676 0.00 0.00 -0.343 N ATOM 42 H LIG 1 -3.767 -3.249 -2.494 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -5.692 -2.878 -1.751 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -6.235 -2.013 -2.890 0.00 0.00 +0.137 C BRANCH 44 45 ATOM 45 C LIG 1 -7.647 -1.709 -2.635 0.00 0.00 +0.064 C ATOM 46 N LIG 1 -8.751 -1.444 -2.397 0.00 0.00 -0.197 NA ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12