REMARK Name = BDB040015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.218 -0.725 0.264 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.907 -1.465 0.641 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.052 -2.341 1.474 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.026 -0.996 -0.185 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.341 -1.424 -0.179 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.234 -0.812 -1.069 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.768 0.210 -1.932 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.425 0.634 -1.925 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.564 0.006 -1.030 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.107 0.233 -0.786 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.913 -0.081 0.815 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.574 -0.017 0.340 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.533 -0.853 0.791 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.847 -1.800 1.764 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.146 -1.907 2.259 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.155 -1.063 1.793 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.048 0.963 0.242 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.033 1.252 -1.283 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.312 2.496 -1.077 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.633 2.460 0.337 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.465 0.718 0.776 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.231 1.823 0.507 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -9.500 0.135 0.861 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -8.497 -0.703 0.261 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.144 -0.480 0.201 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.589 -1.486 -0.446 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.578 -2.369 -0.804 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.718 -1.884 -0.376 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 1.936 1.729 -2.834 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.883 2.202 -3.688 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.896 1.323 -3.614 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.479 2.807 -2.140 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.690 -1.232 -1.105 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.579 -0.133 -0.710 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 6.610 0.018 0.773 0.00 0.00 +0.121 C ATOM 36 C LIG 1 8.129 0.044 0.691 0.00 0.00 +0.097 C ATOM 37 O LIG 1 8.958 -0.515 1.717 0.00 0.00 -0.371 OA ATOM 38 C LIG 1 9.626 0.766 1.869 0.00 0.00 +0.163 C ATOM 39 C LIG 1 8.792 1.398 0.747 0.00 0.00 +0.065 C ATOM 40 C LIG 1 7.992 -0.601 -0.681 0.00 0.00 +0.121 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7