REMARK Name = BDB035527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.190 -0.768 0.042 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.799 -0.644 -0.156 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.139 0.589 -0.179 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.919 1.747 -0.044 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.312 1.698 0.121 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.908 0.436 0.202 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.274 0.674 -0.327 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.176 -0.396 -0.331 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.999 -1.592 -0.187 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.514 0.175 -0.534 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.728 -0.479 -0.628 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.880 0.296 -0.832 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.768 1.704 -0.915 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.522 2.355 -0.815 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.398 1.557 -0.624 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.963 1.949 -0.473 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.401 3.853 -0.905 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.848 4.391 0.216 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.589 4.490 -1.084 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.602 4.242 -1.936 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.238 -0.373 -0.918 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.730 -0.682 0.416 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.563 0.111 1.035 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.088 -1.233 0.536 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.653 -1.931 -0.729 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.966 -1.149 -0.485 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.139 -0.113 0.310 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.225 -2.012 1.837 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.934 -2.193 0.112 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -3.307 -3.412 -0.646 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -4.688 -3.764 -1.234 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -5.414 -4.942 -0.605 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.171 -2.355 -0.843 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -1.958 -2.712 2.625 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.394 -2.739 2.656 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.273 -2.525 1.629 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -5.502 -2.606 2.100 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -5.427 -2.894 3.442 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.157 -2.967 3.761 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.995 2.896 0.330 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.550 3.688 -0.126 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.457 2.967 0.334 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -6.040 2.880 -1.075 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.859 4.276 -1.661 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -5.838 5.233 -0.471 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.902 4.362 0.782 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9