REMARK Name = BDB058663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.447 -1.589 -0.665 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.723 -1.300 -0.381 0.00 0.00 +0.063 C ATOM 3 C LIG 1 2.791 -2.311 -0.329 0.00 0.00 +0.075 C ATOM 4 N LIG 1 3.953 -1.825 -0.006 0.00 0.00 -0.176 NA ATOM 5 N LIG 1 3.753 -0.458 0.179 0.00 0.00 -0.156 N ATOM 6 C LIG 1 2.423 -0.038 -0.023 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.921 1.067 0.065 0.00 0.00 -0.268 OA ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 4.869 0.338 0.545 0.00 0.00 +0.060 A ATOM 9 C LIG 1 6.134 -0.254 0.703 0.00 0.00 +0.026 A ATOM 10 C LIG 1 7.255 0.505 1.062 0.00 0.00 +0.017 A ATOM 11 C LIG 1 7.130 1.880 1.272 0.00 0.00 +0.059 A ATOM 12 C LIG 1 5.878 2.483 1.120 0.00 0.00 +0.017 A ATOM 13 C LIG 1 4.760 1.718 0.760 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 8.283 2.730 1.654 0.00 0.00 +0.337 C ATOM 15 O LIG 1 8.252 3.931 1.849 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 9.428 2.034 1.773 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 10.088 2.714 2.025 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 5 8 BRANCH 1 20 ATOM 18 C LIG 1 -2.891 0.361 -0.521 0.00 0.00 +0.020 A ATOM 19 S LIG 1 -2.175 -1.146 -0.153 0.00 0.00 -0.089 S ATOM 20 C LIG 1 -0.623 -0.652 -0.728 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -0.692 0.633 -1.234 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -1.986 1.220 -1.104 0.00 0.00 +0.017 A BRANCH 18 29 ATOM 23 C LIG 1 -7.631 -0.477 -1.767 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.646 0.176 -0.837 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -7.069 0.967 0.244 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -8.529 1.195 0.527 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -6.105 1.555 1.080 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -4.724 1.374 0.865 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -4.306 0.584 -0.218 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.271 -0.003 -1.056 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 C LIG 1 -3.736 2.035 1.796 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.855 1.165 2.361 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.336 2.667 2.849 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -2.992 2.997 1.182 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 18 29 ENDBRANCH 1 20 BRANCH 3 35 ATOM 35 C LIG 1 2.590 -3.741 -0.601 0.00 0.00 +0.040 C ATOM 36 C LIG 1 2.354 -4.223 -2.013 0.00 0.00 +0.010 C ATOM 37 C LIG 1 3.650 -4.536 -1.328 0.00 0.00 +0.010 C ENDBRANCH 3 35 TORSDOF 7