REMARK Name = BDB040027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.463 -1.433 -0.462 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.712 -0.280 -0.209 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.006 0.898 -0.291 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.615 -0.720 0.240 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.705 0.047 0.603 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.875 -0.615 1.007 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.901 -2.030 1.032 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.780 -2.798 0.657 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.637 -2.109 0.260 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.687 -2.636 -0.189 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.858 -0.347 -1.746 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.526 -0.326 -1.265 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.803 -1.487 -0.938 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.448 -2.719 -1.099 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.762 -2.786 -1.557 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.453 -1.618 -1.871 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.677 1.013 -2.104 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.925 2.158 -2.840 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.474 1.741 -4.118 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.494 0.977 -3.430 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.505 1.457 -0.892 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.433 2.374 -1.300 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.839 0.176 1.888 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.383 1.449 1.398 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.669 2.045 0.196 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.072 3.222 0.167 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 4.386 3.389 1.344 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 4.574 2.313 2.069 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.807 -4.302 0.680 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.977 -4.825 1.137 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.827 -4.820 1.471 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.608 -4.840 -0.554 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.097 0.187 1.416 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -4.622 0.996 0.316 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.392 2.169 0.745 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -6.862 1.928 1.141 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -7.570 1.094 0.059 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -6.764 -0.144 -0.327 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -5.331 0.228 -0.713 0.00 0.00 +0.085 C BRANCH 36 40 ATOM 40 C LIG 1 -7.006 1.324 2.543 0.00 0.00 +0.160 C BRANCH 40 41 ATOM 41 O LIG 1 -8.336 1.483 3.026 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -8.921 0.918 2.494 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9