REMARK Name = BDB034547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.056 0.516 0.434 0.00 0.00 +0.077 C ATOM 2 N LIG 1 -3.438 0.890 0.040 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -4.169 -0.334 -0.348 0.00 0.00 +0.125 C ATOM 4 C LIG 1 -3.264 -1.498 0.109 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -1.875 -0.899 -0.121 0.00 0.00 +0.043 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -4.127 1.851 0.762 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -3.953 1.965 2.054 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -4.662 2.925 2.710 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -4.534 2.975 3.717 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -5.531 3.818 2.137 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -6.133 4.649 2.807 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -5.694 3.709 0.681 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -5.044 2.747 0.016 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -6.573 4.721 0.065 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -6.154 5.995 0.287 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.620 4.580 -1.294 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.864 4.631 0.479 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 4 18 ATOM 18 N LIG 1 -3.448 -2.828 -0.482 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -4.622 -3.527 0.078 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -4.965 -4.779 -0.742 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -5.358 -4.474 -2.087 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -4.803 -3.245 -2.574 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -3.433 -2.903 -1.958 0.00 0.00 +0.113 C ENDBRANCH 4 18 BRANCH 1 24 ATOM 24 C LIG 1 -1.065 1.556 -0.106 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 0.385 1.321 0.328 0.00 0.00 +0.098 C BRANCH 25 27 ATOM 26 O LIG 1 0.677 -0.029 -1.639 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 1.185 0.440 -0.622 0.00 0.00 +0.216 C ATOM 28 N LIG 1 2.519 0.217 -0.300 0.00 0.00 -0.298 N ATOM 29 C LIG 1 3.246 -0.788 -1.084 0.00 0.00 +0.126 C ATOM 30 C LIG 1 4.761 -0.532 -1.146 0.00 0.00 +0.127 C ATOM 31 N LIG 1 5.309 -0.293 0.200 0.00 0.00 -0.297 N ATOM 32 C LIG 1 4.626 0.767 0.954 0.00 0.00 +0.127 C ATOM 33 C LIG 1 3.108 0.509 1.014 0.00 0.00 +0.126 C BRANCH 31 34 ATOM 34 C LIG 1 6.702 -0.204 0.229 0.00 0.00 +0.218 A ATOM 35 N LIG 1 7.296 0.480 1.221 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 8.644 0.515 1.252 0.00 0.00 +0.128 A ATOM 37 C LIG 1 9.443 -0.104 0.326 0.00 0.00 +0.091 A ATOM 38 C LIG 1 8.761 -0.783 -0.648 0.00 0.00 +0.128 A ATOM 39 N LIG 1 7.415 -0.840 -0.716 0.00 0.00 -0.222 NA BRANCH 37 40 ATOM 40 C LIG 1 10.922 -0.072 0.406 0.00 0.00 +0.420 C ATOM 41 F LIG 1 11.407 1.169 0.677 0.00 0.00 -0.166 F ATOM 42 F LIG 1 11.536 -0.468 -0.742 0.00 0.00 -0.166 F ATOM 43 F LIG 1 11.406 -0.882 1.385 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8