REMARK Name = BDB041539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.232 -0.579 -1.299 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -1.957 -0.654 -0.876 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.345 0.408 -0.331 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.011 1.624 -0.202 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.334 1.776 -0.653 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -3.924 0.626 -1.207 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.010 0.260 0.105 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.730 -0.919 0.005 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.457 -2.023 -0.429 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.056 -0.626 0.564 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.148 -1.467 0.683 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.319 -0.946 1.248 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.342 0.402 1.689 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.223 1.245 1.559 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.079 0.700 0.984 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.756 1.334 0.705 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.255 2.679 2.009 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.062 3.545 0.976 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.415 3.054 2.609 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.262 2.956 2.902 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.547 -1.823 1.407 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.760 -1.222 0.831 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.960 -1.920 1.329 0.00 0.00 +0.088 C ATOM 24 C LIG 1 9.261 -1.582 0.564 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.724 -2.749 -0.314 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.100 -0.301 -0.259 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.885 -0.358 -1.188 0.00 0.00 +0.016 C ATOM 28 C LIG 1 6.733 -1.205 -0.634 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 32 ATOM 29 N LIG 1 -4.796 -4.548 -1.808 0.00 0.00 -0.289 NA ATOM 30 C LIG 1 -5.319 -3.463 -0.939 0.00 0.00 +0.104 C ATOM 31 C LIG 1 -5.209 -2.044 -1.548 0.00 0.00 +0.122 C ATOM 32 N LIG 1 -3.812 -1.705 -1.872 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -2.901 -2.855 -2.039 0.00 0.00 +0.122 C ATOM 34 C LIG 1 -3.664 -4.058 -2.633 0.00 0.00 +0.104 C BRANCH 29 35 ATOM 35 C LIG 1 -4.398 -5.717 -1.011 0.00 0.00 +0.173 C BRANCH 35 37 ATOM 36 C LIG 1 -6.493 -6.857 0.199 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -5.552 -6.345 -0.343 0.00 0.00 -0.090 C ENDBRANCH 35 37 ENDBRANCH 29 35 ENDBRANCH 1 32 BRANCH 5 38 ATOM 38 C LIG 1 -4.138 3.171 -0.536 0.00 0.00 +0.049 C ATOM 39 C LIG 1 -3.329 4.459 -0.864 0.00 0.00 +0.174 C ATOM 40 O LIG 1 -4.389 4.958 -1.708 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 -4.949 3.619 -1.794 0.00 0.00 +0.174 C BRANCH 38 42 ATOM 42 C LIG 1 -4.859 3.201 0.830 0.00 0.00 +0.092 C BRANCH 42 43 ATOM 43 C LIG 1 -5.942 4.211 1.003 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -5.867 5.368 1.737 0.00 0.00 -0.320 N ATOM 45 C LIG 1 -4.764 5.858 2.516 0.00 0.00 +0.151 C ATOM 46 C LIG 1 -7.085 5.967 1.626 0.00 0.00 +0.224 A ATOM 47 N LIG 1 -7.878 5.217 0.899 0.00 0.00 -0.138 NA ATOM 48 N LIG 1 -7.165 4.108 0.518 0.00 0.00 -0.135 NA ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 5 38 TORSDOF 10