REMARK Name = BDB039999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.905 0.056 1.529 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.325 1.347 1.510 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.937 1.539 1.357 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.146 0.401 1.226 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.333 0.278 1.049 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.551 -1.161 0.978 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.653 -1.863 1.092 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.895 -3.056 1.075 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.717 -0.865 1.252 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.077 -1.069 1.403 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.846 -1.724 0.806 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.981 -0.897 0.704 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.297 -1.393 0.526 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.428 -2.790 0.442 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.324 -3.633 0.545 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.046 -3.103 0.727 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.566 -0.390 0.400 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.691 0.704 1.495 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.057 0.319 1.784 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.903 -0.889 1.011 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.658 0.112 -1.051 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.482 0.754 -1.336 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.797 1.014 -1.397 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.834 0.697 -2.239 0.00 0.00 -0.318 N ATOM 25 C LIG 1 8.051 -0.533 -2.953 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.634 1.796 -2.293 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.124 2.744 -1.546 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.966 2.258 -0.991 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 -1.325 2.914 1.329 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.226 3.918 1.506 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.696 3.172 0.151 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.383 3.076 2.298 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -5.405 -0.114 1.688 0.00 0.00 +0.119 C BRANCH 33 40 ATOM 34 C LIG 1 -7.729 2.847 -1.345 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -7.404 1.361 -1.186 0.00 0.00 +0.129 C ATOM 36 O LIG 1 -7.224 0.868 -2.514 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 -6.578 -0.385 -2.676 0.00 0.00 +0.161 C ATOM 38 C LIG 1 -6.867 -1.425 -1.603 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -5.936 -1.276 -0.396 0.00 0.00 +0.087 C ATOM 40 N LIG 1 -6.202 -0.113 0.450 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -6.183 1.179 -0.255 0.00 0.00 +0.116 C ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 7