REMARK Name = BDB035583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.775 0.507 0.076 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.381 0.736 0.072 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.439 -0.264 0.350 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.921 -1.552 0.617 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.281 -1.865 0.602 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.179 -0.812 0.357 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.047 0.036 0.369 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.994 -0.851 0.666 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.979 -2.030 0.972 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.246 -0.091 0.562 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.542 -0.531 0.756 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.582 0.397 0.608 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.280 1.732 0.248 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.954 2.163 0.049 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.943 1.221 0.218 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.462 1.373 0.083 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.633 3.586 -0.327 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.915 4.222 0.637 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.734 4.353 -0.549 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.886 3.662 -1.463 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.020 -0.041 0.789 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.525 -0.637 -0.447 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.283 -0.029 -1.228 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.958 -0.989 -0.367 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.393 -1.446 -1.791 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.811 0.005 -2.099 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.838 0.274 -0.582 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.322 -1.954 0.742 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.976 1.386 -1.988 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.312 1.427 -0.481 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.801 1.720 -0.204 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -4.778 2.304 -1.663 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.588 2.837 0.893 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.981 2.808 2.203 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.697 1.766 2.885 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.523 3.964 2.756 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.877 4.660 1.850 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.911 3.946 0.676 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -6.649 2.033 -4.226 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.997 1.924 -2.853 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.817 -3.103 0.935 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -4.719 -3.257 0.487 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.091 -4.370 1.143 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -2.374 -4.831 -0.127 0.00 0.00 +0.029 C BRANCH 43 45 ATOM 45 C LIG 1 -2.204 -4.357 2.398 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 C LIG 1 -1.986 -5.722 2.897 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -1.832 -6.805 3.283 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12