REMARK Name = BDB039495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.046 -0.237 0.012 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.327 0.146 -0.444 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.450 -0.244 0.268 0.00 0.00 -0.017 A ATOM 4 C LIG 1 3.890 0.045 0.005 0.00 0.00 +0.144 C ATOM 5 N LIG 1 4.561 -0.708 1.057 0.00 0.00 -0.282 N ATOM 6 C LIG 1 3.661 -1.269 1.952 0.00 0.00 +0.248 C ATOM 7 O LIG 1 3.906 -1.865 2.982 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.318 -1.010 1.420 0.00 0.00 +0.042 A ATOM 9 C LIG 1 1.093 -1.416 1.906 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -0.044 -1.025 1.190 0.00 0.00 +0.011 A ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -1.179 0.230 -5.037 0.00 0.00 +0.150 C ATOM 12 N LIG 1 -2.243 0.572 -4.124 0.00 0.00 -0.335 N ATOM 13 C LIG 1 -2.135 0.525 -2.757 0.00 0.00 +0.141 A ATOM 14 C LIG 1 -3.357 0.919 -2.219 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.479 0.951 -0.815 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -2.334 0.567 -0.087 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -1.161 0.176 -0.738 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -4.213 1.209 -3.321 0.00 0.00 +0.029 A ATOM 19 N LIG 1 -1.026 0.160 -2.086 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 -3.500 0.985 -4.481 0.00 0.00 +0.088 A BRANCH 15 21 ATOM 21 C LIG 1 -4.727 1.387 -0.085 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.224 0.380 0.857 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -5.725 -0.839 0.200 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -6.649 -1.478 1.235 0.00 0.00 +0.181 C ATOM 25 F LIG 1 -6.022 -2.517 1.853 0.00 0.00 -0.244 F ATOM 26 C LIG 1 -6.933 -0.389 2.259 0.00 0.00 +0.053 C ATOM 27 C LIG 1 -6.354 0.875 1.643 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 5.975 -0.556 1.377 0.00 0.00 +0.163 C ATOM 29 C LIG 1 6.297 0.826 1.973 0.00 0.00 +0.240 C ATOM 30 O LIG 1 5.453 1.644 2.329 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 7.637 1.123 2.075 0.00 0.00 -0.255 N ATOM 32 H LIG 1 7.832 2.044 2.444 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 8.620 0.621 1.261 0.00 0.00 +0.219 C ATOM 34 O LIG 1 9.679 1.220 1.098 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 8.331 -0.702 0.592 0.00 0.00 +0.098 C ATOM 36 C LIG 1 6.873 -0.795 0.167 0.00 0.00 +0.041 C ENDBRANCH 5 28 TORSDOF 4