REMARK Name = BDB025662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.258 1.465 -0.144 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.772 0.187 0.227 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.596 -0.024 0.431 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.525 1.021 0.259 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.019 2.277 -0.124 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.853 3.314 -0.318 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.343 2.505 -0.319 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.233 4.963 -0.090 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -4.911 3.607 -0.524 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.716 2.692 0.622 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.245 2.303 0.897 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.657 1.637 -0.294 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.085 2.222 -1.590 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.738 3.612 -1.425 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.969 0.798 0.479 0.00 0.00 -0.010 A ATOM 16 C LIG 1 3.619 -0.344 -0.020 0.00 0.00 +0.052 A ATOM 17 C LIG 1 4.987 -0.547 0.196 0.00 0.00 +0.122 A ATOM 18 N LIG 1 5.715 0.344 0.900 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 5.090 1.440 1.382 0.00 0.00 +0.113 A ATOM 20 C LIG 1 3.745 1.707 1.201 0.00 0.00 +0.028 A BRANCH 17 21 ATOM 21 N LIG 1 5.603 -1.703 -0.331 0.00 0.00 -0.311 N ATOM 22 C LIG 1 5.535 -1.724 -1.814 0.00 0.00 +0.134 C ATOM 23 C LIG 1 6.672 -2.583 -2.397 0.00 0.00 +0.178 C ATOM 24 O LIG 1 7.981 -2.085 -2.070 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 8.035 -1.457 -0.773 0.00 0.00 +0.178 C ATOM 26 C LIG 1 6.960 -1.972 0.199 0.00 0.00 +0.134 C ENDBRANCH 17 21 ENDBRANCH 4 15 BRANCH 2 27 ATOM 27 N LIG 1 -1.758 -0.812 0.360 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.691 -0.450 0.166 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.595 -2.137 0.676 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.554 -2.746 0.894 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.897 -2.858 0.716 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.748 -2.892 1.904 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.907 -3.581 1.859 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.326 -4.276 0.610 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.381 -4.894 0.555 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.464 -4.168 -0.459 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.746 -4.649 -1.309 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.275 -3.481 -0.416 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.313 -2.138 3.126 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.211 -2.248 4.141 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.200 -0.807 2.873 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.123 -2.562 3.616 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6