REMARK Name = BDB022582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 0.677 -0.692 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.071 -0.681 -0.680 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.205 -1.056 -1.108 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.126 -0.092 -1.553 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.731 1.255 -1.552 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.546 1.636 -1.128 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -4.748 5.846 0.536 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -4.295 4.473 0.356 0.00 0.00 -0.305 NA ATOM 9 C LIG 1 -4.320 3.709 1.608 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -4.207 2.264 1.136 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -4.746 2.273 -0.308 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -3.580 1.787 -1.174 0.00 0.00 +0.110 C ATOM 13 N LIG 1 -2.769 0.995 -0.237 0.00 0.00 -0.328 N ATOM 14 C LIG 1 -2.766 1.754 1.025 0.00 0.00 +0.110 C ATOM 15 C LIG 1 -5.149 3.719 -0.567 0.00 0.00 +0.089 C ENDBRANCH 1 13 BRANCH 4 16 ATOM 16 C LIG 1 2.474 -0.482 -1.998 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.672 -1.433 -3.009 0.00 0.00 +0.131 A ATOM 18 F LIG 1 1.621 -2.001 -3.621 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.949 -1.804 -3.426 0.00 0.00 +0.039 A ATOM 20 C LIG 1 5.070 -1.228 -2.832 0.00 0.00 +0.008 A ATOM 21 C LIG 1 4.918 -0.281 -1.810 0.00 0.00 -0.033 A ATOM 22 C LIG 1 3.619 0.090 -1.413 0.00 0.00 +0.016 A BRANCH 21 23 ATOM 23 C LIG 1 6.136 0.362 -1.175 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 6.081 0.399 0.293 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 6.204 -0.939 0.913 0.00 0.00 +0.113 C ATOM 26 C LIG 1 7.614 -1.243 1.445 0.00 0.00 +0.175 C ATOM 27 O LIG 1 8.071 -0.299 2.423 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 7.467 0.994 2.282 0.00 0.00 +0.175 C ATOM 29 C LIG 1 7.111 1.317 0.824 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -2.050 -1.586 -0.221 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.913 -1.104 0.024 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.945 -2.940 -0.040 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.965 -3.653 -0.200 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.219 -3.543 0.447 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.344 -4.141 1.771 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.526 -4.670 2.145 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.686 -4.663 1.219 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.765 -5.137 1.548 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.465 -4.089 -0.009 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -6.253 -4.098 -0.647 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.266 -3.545 -0.396 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.158 -4.113 2.688 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.495 -4.492 3.952 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.172 -4.952 2.294 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.629 -2.869 2.803 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7