REMARK Name = BDB027401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 0.557 0.879 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.479 0.899 1.354 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.226 2.262 1.529 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.111 3.261 1.299 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.352 2.916 0.888 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.696 1.583 0.664 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.296 4.034 0.687 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.670 3.913 0.978 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.549 4.983 0.780 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.065 6.188 0.292 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -5.908 7.211 0.103 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.718 6.347 0.003 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.841 5.277 0.203 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 0.462 -0.094 1.644 0.00 0.00 -0.326 N ATOM 15 C LIG 1 1.449 -0.315 0.559 0.00 0.00 +0.133 C ATOM 16 C LIG 1 2.532 -1.359 0.992 0.00 0.00 +0.075 C ATOM 17 C LIG 1 3.345 -0.752 2.161 0.00 0.00 +0.031 C ATOM 18 C LIG 1 2.515 0.200 3.041 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.012 -0.084 3.018 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 3.419 -1.724 -0.212 0.00 0.00 +0.064 A ATOM 21 N LIG 1 3.436 -3.038 -0.584 0.00 0.00 -0.235 NA ATOM 22 C LIG 1 4.188 -3.374 -1.659 0.00 0.00 +0.165 A ATOM 23 CL LIG 1 4.148 -5.042 -2.049 0.00 0.00 -0.059 Cl ATOM 24 C LIG 1 4.939 -2.470 -2.389 0.00 0.00 +0.160 A ATOM 25 F LIG 1 5.675 -2.846 -3.444 0.00 0.00 -0.202 F ATOM 26 C LIG 1 4.925 -1.138 -2.003 0.00 0.00 +0.043 A ATOM 27 C LIG 1 4.157 -0.756 -0.903 0.00 0.00 +0.028 A ENDBRANCH 16 20 BRANCH 16 28 ATOM 28 N LIG 1 1.885 -2.589 1.547 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 0.945 -2.649 1.140 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.377 -3.385 1.125 0.00 0.00 +0.119 HD ENDBRANCH 16 28 ENDBRANCH 2 14 BRANCH 1 31 ATOM 31 C LIG 1 -2.143 -0.878 0.599 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -0.520 -3.398 -3.221 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.199 -2.368 -2.549 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.943 -1.300 -3.002 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -2.343 -0.683 -1.910 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.861 -1.279 -0.771 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.133 -2.373 -1.164 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -0.481 -3.258 -0.390 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 0.140 -4.191 -1.144 0.00 0.00 +0.225 A ATOM 40 N LIG 1 0.164 -4.304 -2.490 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -0.493 -3.518 -4.603 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.290 -4.070 -4.924 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.709 -2.659 -5.093 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7