REMARK Name = BDB026363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.110 -1.835 -1.826 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.812 -0.992 -0.978 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -1.514 -0.842 -0.559 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -0.387 -1.739 -0.821 0.00 0.00 +0.119 C ATOM 5 C LIG 1 0.305 -1.003 0.287 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.049 -1.765 1.331 0.00 0.00 +0.116 C ATOM 7 N LIG 1 2.265 -1.319 0.676 0.00 0.00 -0.328 N ATOM 8 C LIG 1 1.563 -0.258 -0.019 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.937 -0.250 0.642 0.00 0.00 +0.119 C ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.583 -1.278 1.216 0.00 0.00 +0.053 A ATOM 11 C LIG 1 4.522 -0.238 0.894 0.00 0.00 +0.029 A ATOM 12 C LIG 1 5.761 -0.262 1.529 0.00 0.00 +0.110 A ATOM 13 S LIG 1 6.781 1.033 1.101 0.00 0.00 -0.073 S ATOM 14 C LIG 1 5.632 1.667 0.014 0.00 0.00 +0.001 A ATOM 15 N LIG 1 6.200 -1.175 2.410 0.00 0.00 -0.247 NA ATOM 16 C LIG 1 5.336 -2.174 2.631 0.00 0.00 +0.126 A ATOM 17 C LIG 1 4.484 0.899 0.002 0.00 0.00 +0.023 A ATOM 18 C LIG 1 4.065 -2.300 2.074 0.00 0.00 +0.094 A BRANCH 18 19 ATOM 19 C LIG 1 3.310 -3.549 2.422 0.00 0.00 +0.421 C ATOM 20 F LIG 1 2.276 -3.323 3.280 0.00 0.00 -0.166 F ATOM 21 F LIG 1 2.786 -4.194 1.344 0.00 0.00 -0.166 F ATOM 22 F LIG 1 4.081 -4.489 3.047 0.00 0.00 -0.166 F ENDBRANCH 18 19 BRANCH 14 23 ATOM 23 C LIG 1 5.934 2.911 -0.774 0.00 0.00 +0.155 C BRANCH 23 24 ATOM 24 C LIG 1 6.348 2.624 -2.206 0.00 0.00 +0.394 C ATOM 25 F LIG 1 6.594 3.784 -2.860 0.00 0.00 -0.170 F ATOM 26 F LIG 1 5.372 1.983 -2.888 0.00 0.00 -0.170 F ATOM 27 F LIG 1 7.470 1.877 -2.274 0.00 0.00 -0.170 F ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 7 10 BRANCH 2 28 ATOM 28 C LIG 1 -3.873 -0.114 -0.274 0.00 0.00 +0.146 C ATOM 29 C LIG 1 -5.291 -0.313 -0.867 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -6.289 0.426 0.042 0.00 0.00 +0.121 C ATOM 31 C LIG 1 -5.830 1.879 0.227 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -4.638 2.167 -0.703 0.00 0.00 +0.057 C ATOM 33 C LIG 1 -5.001 1.819 -2.155 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -5.372 0.336 -2.263 0.00 0.00 +0.009 C ATOM 35 N LIG 1 -3.492 1.330 -0.308 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -3.199 1.599 0.632 0.00 0.00 +0.123 HD BRANCH 30 37 ATOM 37 O LIG 1 -6.380 -0.210 1.313 0.00 0.00 -0.391 OA ATOM 38 H LIG 1 -6.786 -1.084 1.171 0.00 0.00 +0.210 HD ENDBRANCH 30 37 ENDBRANCH 2 28 TORSDOF 6