REMARK Name = BDB040093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.347 1.351 -1.353 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.430 0.399 -2.398 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.379 -0.499 -2.673 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.241 -0.413 -1.877 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.019 -1.214 -1.919 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.821 -0.650 -0.841 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -1.142 0.388 -0.194 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.466 1.104 0.735 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.160 0.527 -0.858 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.181 1.415 -0.576 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.116 -1.146 -0.523 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.868 -0.625 0.542 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.157 -1.097 0.892 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -5.678 -2.132 0.096 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.958 -2.669 -0.969 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.687 -2.182 -1.272 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.983 -0.467 2.118 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.208 -0.212 3.436 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.282 -0.794 4.217 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.808 -1.423 3.019 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.772 0.785 1.708 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.870 1.761 1.384 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.719 0.526 0.583 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.605 1.022 -0.691 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.591 1.899 -1.216 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.651 0.507 -1.393 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.371 -0.260 -0.609 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.789 -0.245 0.634 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.473 -1.513 -3.781 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.331 -2.788 -3.325 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.652 -1.482 -4.457 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.496 -1.344 -4.714 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 3.501 2.297 -1.082 0.00 0.00 +0.119 C BRANCH 33 39 ATOM 34 C LIG 1 6.052 0.067 0.782 0.00 0.00 +0.073 C ATOM 35 N LIG 1 6.343 1.019 1.886 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 7.292 2.068 1.504 0.00 0.00 +0.105 C ATOM 37 C LIG 1 5.071 1.621 2.354 0.00 0.00 +0.100 C ATOM 38 C LIG 1 3.941 1.766 1.296 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.462 1.881 -0.065 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 5.312 0.737 -0.429 0.00 0.00 +0.104 C BRANCH 34 42 ATOM 41 C LIG 1 7.954 -1.482 1.515 0.00 0.00 +0.009 C ATOM 42 C LIG 1 7.285 -0.775 0.329 0.00 0.00 +0.001 C ATOM 43 C LIG 1 6.903 -1.828 -0.720 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8