REMARK Name = BDB061268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.766 -3.963 0.049 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 5.142 -2.908 0.072 0.00 0.00 +0.197 A ATOM 3 C LIG 1 3.692 -2.881 0.309 0.00 0.00 +0.106 A ATOM 4 C LIG 1 3.038 -1.645 0.316 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.648 -1.567 0.531 0.00 0.00 +0.051 A ATOM 6 C LIG 1 0.958 -2.771 0.765 0.00 0.00 +0.128 A ATOM 7 C LIG 1 1.607 -4.004 0.765 0.00 0.00 +0.092 A ATOM 8 O LIG 1 3.717 -0.463 0.120 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 5.085 -0.497 -0.089 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.975 -4.059 0.532 0.00 0.00 +0.135 A ATOM 11 C LIG 1 5.815 -1.619 -0.133 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.694 0.831 -0.294 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.058 1.773 -1.118 0.00 0.00 +0.015 A ATOM 14 C LIG 1 5.613 3.040 -1.312 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.801 3.375 -0.678 0.00 0.00 +0.117 A ATOM 16 C LIG 1 7.447 2.465 0.150 0.00 0.00 +0.046 A ATOM 17 C LIG 1 6.891 1.196 0.343 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 7.306 4.623 -0.894 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 8.133 4.717 -0.393 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 -0.391 -2.797 0.997 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 -0.745 -1.905 0.773 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 3.556 -5.298 0.539 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 4.518 -5.191 0.366 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 0.961 -0.215 0.607 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 -0.428 -0.238 0.116 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 -0.506 -0.303 -1.356 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.971 -0.424 -1.857 0.00 0.00 +0.100 C ATOM 28 N LIG 1 -2.988 0.061 -0.903 0.00 0.00 -0.296 NA ATOM 29 C LIG 1 -2.488 1.243 -0.187 0.00 0.00 +0.100 C ATOM 30 C LIG 1 -1.177 0.947 0.593 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 -4.271 0.295 -1.577 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 -5.426 0.486 -0.615 0.00 0.00 -0.033 A ATOM 33 C LIG 1 -5.708 -0.482 0.359 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.780 -0.317 1.239 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -7.594 0.822 1.163 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.322 1.783 0.177 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -6.248 1.617 -0.702 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -8.765 0.996 2.097 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -9.007 2.300 2.411 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -9.926 0.518 1.568 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -8.605 0.354 3.288 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 9