REMARK Name = BDB048715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.181 1.320 0.108 0.00 0.00 +0.117 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.359 -1.663 0.125 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -3.545 -1.466 1.249 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.529 -0.504 1.239 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.297 0.286 0.103 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -3.109 0.083 -1.024 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -4.125 -0.879 -1.012 0.00 0.00 +0.009 A BRANCH 2 11 ATOM 8 C LIG 1 -8.522 -4.726 1.397 0.00 0.00 +0.051 C ATOM 9 C LIG 1 -7.368 -4.101 0.692 0.00 0.00 -0.013 A ATOM 10 S LIG 1 -6.499 -2.833 1.440 0.00 0.00 -0.093 S ATOM 11 C LIG 1 -5.423 -2.677 0.112 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.742 -3.579 -0.887 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -6.857 -4.401 -0.552 0.00 0.00 +0.011 A ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 14 ATOM 14 C LIG 1 -0.087 0.963 -0.876 0.00 0.00 -0.007 C ATOM 15 C LIG 1 1.066 0.316 -0.625 0.00 0.00 +0.011 C BRANCH 15 16 ATOM 16 C LIG 1 1.534 -0.257 0.681 0.00 0.00 +0.256 C BRANCH 16 17 ATOM 17 O LIG 1 2.747 0.382 1.078 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 3.942 -0.194 0.753 0.00 0.00 +0.121 A ATOM 19 C LIG 1 4.142 -1.245 -0.140 0.00 0.00 +0.052 A ATOM 20 C LIG 1 5.437 -1.739 -0.392 0.00 0.00 -0.005 A ATOM 21 C LIG 1 5.619 -2.875 -1.362 0.00 0.00 +0.047 C ATOM 22 C LIG 1 6.542 -1.162 0.259 0.00 0.00 +0.124 A ATOM 23 C LIG 1 6.340 -0.103 1.144 0.00 0.00 +0.049 A ATOM 24 C LIG 1 5.048 0.375 1.384 0.00 0.00 +0.049 A BRANCH 22 25 ATOM 25 O LIG 1 7.762 -1.706 -0.048 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 8.908 -1.142 0.597 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 10.144 -1.888 0.121 0.00 0.00 +0.343 C ATOM 28 O LIG 1 11.280 -1.638 0.496 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 9.868 -2.872 -0.771 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 8.898 -2.900 -0.931 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 1 14 BRANCH 1 31 ATOM 31 C LIG 1 -1.685 2.676 -0.195 0.00 0.00 -0.085 C ATOM 32 C LIG 1 -2.103 3.776 -0.438 0.00 0.00 -0.065 C BRANCH 32 33 ATOM 33 C LIG 1 -2.608 5.082 -0.730 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -1.728 6.117 -1.055 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -2.223 7.390 -1.342 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.597 7.630 -1.304 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.477 6.597 -0.979 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.983 5.323 -0.692 0.00 0.00 +0.017 A ENDBRANCH 32 33 ENDBRANCH 1 31 TORSDOF 12