REMARK Name = BDB039072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.008 -1.378 -0.750 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.719 -1.866 -0.627 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.580 -0.959 -0.515 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.231 -1.625 -0.600 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.095 -3.025 -0.744 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.828 -3.616 -0.840 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.659 -2.853 -0.771 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.805 -1.470 -0.613 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.102 -0.426 -0.518 0.00 0.00 -0.327 N ATOM 10 C LIG 1 0.611 0.747 -0.339 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.908 0.489 -0.363 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.331 -3.884 -0.853 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.048 -0.861 -0.526 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.527 -3.232 -0.165 0.00 0.00 +0.116 C ATOM 15 O LIG 1 8.016 -2.069 -0.659 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.118 2.153 -0.085 0.00 0.00 +0.055 C ATOM 17 C LIG 1 0.050 2.453 1.422 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -0.261 3.927 1.687 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.521 4.386 0.946 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.442 4.076 -0.553 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.166 2.589 -0.789 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.785 5.854 1.182 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.768 6.318 1.735 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.817 6.662 0.716 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.125 7.565 0.943 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.348 0.507 -1.124 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.036 -0.037 -0.984 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.536 -0.623 -0.624 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 -2.217 -0.750 0.736 0.00 0.00 +0.057 C BRANCH 29 30 ATOM 30 C LIG 1 -3.697 -1.002 0.591 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -4.598 0.067 0.531 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.964 -0.172 0.369 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -6.454 -1.477 0.271 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -5.558 -2.545 0.314 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -4.188 -2.308 0.475 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 O LIG 1 -7.807 -1.569 0.112 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.386 -2.838 0.367 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -8.102 -3.674 -0.661 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.733 -2.674 0.372 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9