REMARK Name = BDB040113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.517 0.253 0.010 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -2.198 -0.238 -0.044 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.093 0.526 0.349 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.246 1.796 0.753 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.488 2.319 0.805 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.619 1.583 0.456 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.202 -0.035 0.344 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.369 0.660 0.651 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.580 1.830 0.910 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.461 -0.324 0.606 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.810 -0.125 0.835 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.663 -1.234 0.750 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.128 -2.501 0.415 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.752 -2.686 0.173 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.929 -1.569 0.285 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.450 -1.444 0.102 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.193 -4.043 -0.163 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.576 -4.626 0.898 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.142 -4.928 -0.579 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.269 -3.998 -1.162 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.149 -1.062 0.978 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.791 -0.583 -0.244 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.666 -1.278 -0.978 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.193 -0.175 -0.034 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.672 0.481 -1.364 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.177 1.841 -0.831 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.239 1.248 0.591 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.103 -1.253 0.514 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 -4.851 -0.601 -0.413 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.788 0.138 -1.447 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -7.004 -0.337 -0.633 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -6.073 -0.505 0.579 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.554 -2.040 -0.916 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -6.318 -4.382 0.176 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.988 -4.041 0.605 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.186 -3.024 0.148 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.025 -3.111 0.767 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -3.075 -4.161 1.648 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.260 -4.710 1.540 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 C LIG 1 -2.609 3.755 1.261 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 C LIG 1 -3.057 4.704 0.171 0.00 0.00 -0.042 A ATOM 42 C LIG 1 -4.312 5.326 0.229 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.716 6.196 -0.786 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.872 6.452 -1.865 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.621 5.841 -1.931 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.215 4.972 -0.918 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10