REMARK Name = BDB030923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.389 0.743 0.330 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -4.450 0.189 1.624 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -3.308 -0.437 2.146 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.147 -0.614 1.392 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.210 -1.317 2.211 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.797 -1.485 3.451 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -2.124 -0.114 0.074 0.00 0.00 +0.013 A ATOM 8 N LIG 1 -3.056 -0.948 3.399 0.00 0.00 -0.357 N ATOM 9 H LIG 1 -3.703 -0.901 4.174 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.238 0.570 -0.437 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.152 -1.727 1.899 0.00 0.00 +0.096 A ATOM 12 C LIG 1 0.592 -3.032 2.000 0.00 0.00 +0.085 A ATOM 13 CL LIG 1 -0.370 -4.374 2.472 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 1.907 -3.221 1.650 0.00 0.00 +0.136 A ATOM 15 N LIG 1 2.729 -2.232 1.238 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.214 -0.999 1.177 0.00 0.00 +0.216 A ATOM 17 N LIG 1 0.946 -0.710 1.480 0.00 0.00 -0.213 NA BRANCH 16 18 ATOM 18 N LIG 1 2.989 0.077 0.779 0.00 0.00 -0.309 N ATOM 19 H LIG 1 2.331 0.814 0.543 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 4.024 -0.199 -0.213 0.00 0.00 +0.087 C ATOM 21 C LIG 1 5.354 -0.608 0.464 0.00 0.00 +0.103 C ATOM 22 N LIG 1 6.477 -0.762 -0.478 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.273 -1.557 -1.086 0.00 0.00 +0.123 HD ATOM 24 C LIG 1 6.719 0.435 -1.303 0.00 0.00 +0.014 C ATOM 25 C LIG 1 7.317 1.569 -0.449 0.00 0.00 +0.027 C ATOM 26 C LIG 1 7.760 0.051 -2.372 0.00 0.00 +0.027 C ATOM 27 C LIG 1 5.423 0.884 -2.011 0.00 0.00 +0.023 C ATOM 28 C LIG 1 4.248 1.068 -1.052 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 5 11 BRANCH 1 30 ATOM 29 C LIG 1 -5.723 2.064 -1.325 0.00 0.00 +0.404 C ATOM 30 N LIG 1 -5.516 1.457 -0.121 0.00 0.00 -0.248 N ATOM 31 H LIG 1 -6.285 1.565 0.529 0.00 0.00 +0.158 HD ATOM 32 O LIG 1 -4.972 2.105 -2.287 0.00 0.00 -0.226 OA BRANCH 29 34 ATOM 33 C LIG 1 -7.308 3.320 -2.504 0.00 0.00 +0.282 C ATOM 34 O LIG 1 -6.952 2.648 -1.295 0.00 0.00 -0.453 OA ENDBRANCH 29 34 ENDBRANCH 1 30 BRANCH 2 35 ATOM 35 O LIG 1 -5.592 0.354 2.380 0.00 0.00 -0.479 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.338 -0.877 2.481 0.00 0.00 +0.342 C BRANCH 36 37 ATOM 37 C LIG 1 -7.318 -1.087 1.334 0.00 0.00 +0.424 C ATOM 38 F LIG 1 -8.011 0.043 1.065 0.00 0.00 -0.167 F ATOM 39 F LIG 1 -6.699 -1.478 0.201 0.00 0.00 -0.167 F ATOM 40 F LIG 1 -8.217 -2.047 1.654 0.00 0.00 -0.167 F ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8