REMARK Name = BDB039960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.539 -1.053 -1.292 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.030 -0.022 -0.537 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.407 0.625 0.397 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.378 0.208 -1.072 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.324 1.127 -0.657 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.551 1.157 -1.333 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.774 0.263 -2.410 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.801 -0.671 -2.816 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.596 -0.677 -2.121 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.388 -1.537 -2.307 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.052 -1.608 0.003 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.752 -1.082 -0.194 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.842 -1.601 -1.131 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.264 -2.683 -1.912 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.540 -3.226 -1.757 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.417 -2.693 -0.813 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.065 -0.979 1.091 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.455 -0.517 2.451 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.542 -1.168 3.174 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.789 -1.999 2.013 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.026 -0.005 0.387 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.975 -0.759 -0.253 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.973 0.066 1.530 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.946 1.055 1.708 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.666 1.059 1.214 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.097 2.202 1.557 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.988 2.924 2.308 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.091 2.221 2.397 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 -3.047 -1.629 -3.949 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.118 -1.503 -4.938 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.978 -2.929 -3.547 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.258 -1.482 -4.550 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.620 2.154 -0.925 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.912 1.509 -0.666 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.887 2.493 -0.134 0.00 0.00 +0.095 C ATOM 36 C LIG 1 -7.324 1.421 0.908 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -8.495 0.551 0.443 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -5.913 0.819 0.651 0.00 0.00 +0.095 C BRANCH 36 39 ATOM 39 C LIG 1 -7.526 1.987 2.309 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -7.565 0.933 3.268 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -8.418 0.473 3.168 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9