REMARK Name = BDB014325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.012 -1.931 0.264 0.00 0.00 +0.052 A ATOM 2 N LIG 1 1.103 -0.922 0.560 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.167 -1.460 0.739 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.031 -2.836 0.584 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -1.046 -3.708 0.718 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.207 -3.120 1.037 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.431 -1.799 1.201 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.425 -0.920 1.041 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.314 -3.123 0.278 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.703 -2.138 1.960 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.727 -1.804 0.871 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.354 -2.010 1.062 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.440 -1.728 0.039 0.00 0.00 -0.001 A ATOM 14 C LIG 1 3.908 -1.263 -1.194 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.274 -1.069 -1.396 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.180 -1.341 -0.370 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.383 -4.045 1.214 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.380 -5.262 1.119 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.540 -3.402 1.504 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -5.192 -4.125 1.592 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.653 0.443 1.173 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.100 0.964 0.504 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.011 0.996 1.272 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.719 0.587 2.561 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.871 0.712 0.041 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.105 1.634 -0.174 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.813 1.552 -1.686 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.345 1.269 -1.313 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 1.468 0.482 0.756 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 1.126 1.393 -0.406 0.00 0.00 -0.025 A ATOM 31 C LIG 1 1.135 2.779 -0.184 0.00 0.00 +0.044 A ATOM 32 C LIG 1 0.821 3.666 -1.212 0.00 0.00 +0.135 A ATOM 33 F LIG 1 0.831 4.980 -0.951 0.00 0.00 -0.205 F ATOM 34 C LIG 1 0.499 3.213 -2.486 0.00 0.00 +0.090 A ATOM 35 C LIG 1 0.499 1.832 -2.722 0.00 0.00 +0.015 A ATOM 36 C LIG 1 0.814 0.934 -1.696 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.161 4.207 -3.555 0.00 0.00 +0.420 C ATOM 38 F LIG 1 -0.935 4.955 -3.253 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.116 3.623 -4.756 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.170 5.086 -3.802 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9