REMARK Name = BDB048879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.531 0.586 2.295 0.00 0.00 +0.147 C ATOM 2 O LIG 1 -0.071 -0.488 1.455 0.00 0.00 -0.364 OA ATOM 3 C LIG 1 1.347 -0.524 1.215 0.00 0.00 +0.094 C ATOM 4 C LIG 1 2.017 0.846 1.461 0.00 0.00 +0.150 C ATOM 5 O LIG 1 3.405 0.823 1.135 0.00 0.00 -0.368 OA ATOM 6 C LIG 1 3.631 0.595 -0.278 0.00 0.00 +0.150 C ATOM 7 C LIG 1 3.020 -0.762 -0.689 0.00 0.00 +0.037 C ATOM 8 C LIG 1 1.826 1.302 2.908 0.00 0.00 +0.037 C ATOM 9 C LIG 1 1.934 -1.658 2.088 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.552 -0.876 -0.271 0.00 0.00 +0.040 C ATOM 11 C LIG 1 0.434 0.940 3.438 0.00 0.00 +0.039 C ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.177 0.711 -0.572 0.00 0.00 +0.093 C ATOM 13 O LIG 1 5.799 -0.451 0.006 0.00 0.00 -0.364 OA ATOM 14 C LIG 1 7.165 -0.792 -0.315 0.00 0.00 +0.077 C ATOM 15 C LIG 1 8.131 0.064 0.521 0.00 0.00 +0.042 C ATOM 16 C LIG 1 7.305 -2.248 0.180 0.00 0.00 +0.042 C ATOM 17 C LIG 1 7.393 -0.737 -1.842 0.00 0.00 +0.088 C ATOM 18 BR LIG 1 9.262 -0.992 -2.365 0.00 0.00 -0.085 Br ATOM 19 C LIG 1 6.887 0.559 -2.463 0.00 0.00 +0.020 C ATOM 20 C LIG 1 5.420 0.761 -2.096 0.00 0.00 +0.038 C ATOM 21 C LIG 1 5.681 2.004 0.097 0.00 0.00 +0.044 C ENDBRANCH 6 12 BRANCH 1 23 ATOM 22 C LIG 1 -2.107 -0.945 3.495 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -1.907 0.177 2.777 0.00 0.00 -0.020 C BRANCH 23 24 ATOM 24 C LIG 1 -3.056 1.069 2.381 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.795 2.355 2.948 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -3.602 2.886 2.824 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.282 1.234 0.866 0.00 0.00 +0.070 C BRANCH 27 28 ATOM 28 C LIG 1 -3.546 -0.085 0.113 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 -4.471 0.128 -1.131 0.00 0.00 +0.093 C ATOM 30 O LIG 1 -5.753 0.630 -0.684 0.00 0.00 -0.365 OA ATOM 31 C LIG 1 -6.688 -0.479 -0.572 0.00 0.00 +0.150 C ATOM 32 C LIG 1 -5.968 -1.728 -1.065 0.00 0.00 +0.037 C ATOM 33 C LIG 1 -4.798 -1.181 -1.852 0.00 0.00 +0.040 C ATOM 34 C LIG 1 -3.875 1.141 -2.116 0.00 0.00 +0.044 C BRANCH 31 35 ATOM 35 C LIG 1 -7.996 -0.089 -1.310 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -9.095 -1.139 -1.130 0.00 0.00 +0.043 C ATOM 37 C LIG 1 -7.799 0.207 -2.798 0.00 0.00 +0.043 C BRANCH 35 38 ATOM 38 O LIG 1 -8.476 1.129 -0.708 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -7.692 1.716 -0.666 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 O LIG 1 -2.319 -0.667 -0.338 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -1.710 -0.764 0.425 0.00 0.00 +0.210 HD ENDBRANCH 28 40 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10