REMARK Name = BDB039254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.841 0.406 -0.410 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.723 -0.397 -0.548 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.393 0.102 -0.205 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.256 -0.800 -0.612 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.480 -2.047 -1.238 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.403 -2.853 -1.623 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.080 -2.470 -1.379 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.861 -1.244 -0.739 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.276 -0.554 -0.341 0.00 0.00 -0.318 N ATOM 10 C LIG 1 0.142 0.639 0.238 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.458 0.718 0.226 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.890 -2.485 -1.543 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.919 -0.424 -0.365 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.895 -1.840 -0.594 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.994 -0.001 -0.496 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.697 1.756 0.810 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.538 1.339 2.021 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.312 2.524 2.598 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.158 3.230 1.528 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.282 3.679 0.354 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.504 2.512 -0.254 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.892 4.421 2.122 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.631 4.943 3.194 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.902 4.864 1.337 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.017 4.366 0.506 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.648 2.571 -0.018 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.521 1.707 -0.165 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.661 -0.988 -0.559 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -1.975 -1.135 -2.054 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 30 C LIG 1 -2.056 -2.216 0.300 0.00 0.00 +0.294 C ATOM 31 F LIG 1 -1.411 -3.328 -0.154 0.00 0.00 -0.198 F ATOM 32 F LIG 1 -1.588 -2.020 1.570 0.00 0.00 -0.198 F BRANCH 30 33 ATOM 33 C LIG 1 -3.563 -2.433 0.318 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.171 -3.306 -0.598 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -5.555 -3.487 -0.594 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.345 -2.807 0.330 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.753 -1.950 1.255 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.370 -1.765 1.253 0.00 0.00 +0.009 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7