REMARK Name = BDB065062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.634 1.127 -0.074 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.752 0.744 -1.017 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -2.186 1.716 -1.760 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -2.473 3.059 -1.565 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.850 4.091 -2.379 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.994 3.728 -3.338 0.00 0.00 +0.071 A ATOM 7 C LIG 1 -0.664 2.302 -3.595 0.00 0.00 +0.253 A ATOM 8 O LIG 1 0.123 2.048 -4.505 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -3.377 3.342 -0.562 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -1.272 1.357 -2.788 0.00 0.00 -0.288 N ATOM 11 N LIG 1 -3.970 2.401 0.197 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.446 -0.510 0.357 0.00 0.00 +0.229 A ATOM 13 C LIG 1 -4.246 0.084 0.721 0.00 0.00 +0.102 A ATOM 14 C LIG 1 -3.667 -0.398 1.895 0.00 0.00 +0.062 A ATOM 15 N LIG 1 -4.249 -1.397 2.611 0.00 0.00 -0.239 NA ATOM 16 C LIG 1 -5.407 -1.891 2.157 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -6.048 -1.496 1.055 0.00 0.00 -0.201 NA BRANCH 14 18 ATOM 18 C LIG 1 -2.347 0.142 2.422 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.150 0.349 3.908 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -2.276 1.537 3.004 0.00 0.00 +0.010 C ENDBRANCH 14 18 BRANCH 12 22 ATOM 21 C LIG 1 -7.287 -0.705 -1.097 0.00 0.00 +0.279 C ATOM 22 O LIG 1 -6.054 -0.055 -0.804 0.00 0.00 -0.479 OA ENDBRANCH 12 22 ENDBRANCH 1 13 BRANCH 10 23 ATOM 23 C LIG 1 -0.962 -0.053 -2.993 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 0.233 -0.515 -2.185 0.00 0.00 -0.028 A ATOM 25 C LIG 1 1.531 -0.371 -2.690 0.00 0.00 +0.006 A ATOM 26 C LIG 1 2.637 -0.802 -1.952 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.470 -1.362 -0.680 0.00 0.00 +0.017 A ATOM 28 C LIG 1 1.172 -1.518 -0.182 0.00 0.00 +0.012 A ATOM 29 C LIG 1 0.064 -1.096 -0.922 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 3.609 -1.840 0.109 0.00 0.00 +0.142 A ATOM 31 N LIG 1 4.767 -1.137 0.393 0.00 0.00 -0.327 N ATOM 32 C LIG 1 5.608 -1.978 1.080 0.00 0.00 +0.120 A ATOM 33 C LIG 1 4.903 -3.150 1.279 0.00 0.00 +0.162 A ATOM 34 N LIG 1 3.658 -3.030 0.685 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 5.333 -4.389 2.011 0.00 0.00 +0.436 C ATOM 36 F LIG 1 6.684 -4.423 2.192 0.00 0.00 -0.164 F ATOM 37 F LIG 1 5.006 -5.533 1.354 0.00 0.00 -0.164 F ATOM 38 F LIG 1 4.781 -4.468 3.252 0.00 0.00 -0.164 F ENDBRANCH 33 35 BRANCH 31 39 ATOM 39 C LIG 1 5.052 0.269 0.106 0.00 0.00 +0.083 C ATOM 40 C LIG 1 6.174 0.408 -0.923 0.00 0.00 +0.030 C ATOM 41 C LIG 1 5.371 1.056 1.381 0.00 0.00 +0.030 C ENDBRANCH 31 39 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 10 23 TORSDOF 8