REMARK Name = BDB063804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.439 -0.556 0.523 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.808 -1.092 0.865 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.116 -2.177 1.320 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.811 -0.055 0.587 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.182 -0.109 0.755 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.933 1.027 0.419 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.276 2.173 -0.087 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.877 2.212 -0.252 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.160 1.071 0.097 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.309 0.809 0.030 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.168 -1.144 0.327 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.888 -0.542 0.272 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.696 -1.218 0.605 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.801 -2.550 1.009 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.042 -3.184 1.071 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.201 -2.491 0.733 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 6.676 0.559 -1.635 0.00 0.00 +0.120 C ATOM 18 C LIG 1 6.286 -0.897 -1.301 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.524 -0.364 -0.037 0.00 0.00 +0.060 C ATOM 20 C LIG 1 5.455 1.002 -0.797 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 6.457 -0.264 1.250 0.00 0.00 +0.144 A ATOM 22 N LIG 1 6.144 0.256 2.477 0.00 0.00 -0.320 N ATOM 23 C LIG 1 4.900 0.833 2.906 0.00 0.00 +0.151 C ATOM 24 C LIG 1 7.262 0.119 3.239 0.00 0.00 +0.224 A ATOM 25 N LIG 1 8.212 -0.442 2.529 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 7.705 -0.686 1.276 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 7.714 0.484 -3.822 0.00 0.00 +0.194 C ATOM 28 O LIG 1 6.625 0.934 -3.028 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.176 3.430 -0.791 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.002 4.487 -1.013 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.207 3.879 0.054 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.550 3.182 -1.973 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.439 1.004 0.566 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -6.042 0.261 -0.536 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -5.764 0.689 -1.419 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -7.504 0.229 -0.449 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -8.156 -0.446 -1.704 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -8.610 -1.758 -1.165 0.00 0.00 -0.006 C ATOM 39 C LIG 1 -9.259 -1.249 0.157 0.00 0.00 -0.006 C ATOM 40 C LIG 1 -9.772 -2.447 -0.559 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -8.033 -0.637 0.743 0.00 0.00 +0.022 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8