REMARK Name = BDB047268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.510 0.211 -0.607 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.752 0.111 -0.044 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.963 0.406 -0.668 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.168 0.255 0.025 0.00 0.00 +0.129 A ATOM 5 O LIG 1 5.297 0.563 -0.683 0.00 0.00 -0.474 OA ATOM 6 C LIG 1 6.567 0.222 -0.099 0.00 0.00 +0.203 C ATOM 7 C LIG 1 6.570 0.465 1.417 0.00 0.00 +0.064 C ATOM 8 C LIG 1 5.463 -0.319 2.104 0.00 0.00 +0.043 C ATOM 9 C LIG 1 6.895 -1.225 -0.494 0.00 0.00 +0.068 C ATOM 10 C LIG 1 4.176 -0.167 1.355 0.00 0.00 -0.005 A ATOM 11 C LIG 1 2.961 -0.475 1.976 0.00 0.00 +0.011 A ATOM 12 C LIG 1 1.760 -0.334 1.279 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 13 C LIG 1 7.611 1.162 -0.746 0.00 0.00 +0.349 C ATOM 14 O LIG 1 7.355 2.063 -1.533 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 8.895 0.926 -0.369 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 9.029 0.191 0.255 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.445 0.656 -1.962 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 C LIG 1 -1.017 0.693 -2.387 0.00 0.00 +0.082 C BRANCH 18 19 ATOM 19 C LIG 1 -1.654 -0.695 -2.358 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 -3.014 -0.625 -2.786 0.00 0.00 -0.490 OA BRANCH 20 25 ATOM 21 C LIG 1 -6.185 -0.118 -0.071 0.00 0.00 -0.043 A ATOM 22 C LIG 1 -6.402 -0.436 -1.419 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.324 -0.600 -2.297 0.00 0.00 +0.083 A ATOM 24 CL LIG 1 -5.682 -0.991 -3.946 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -4.002 -0.455 -1.852 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -3.785 -0.129 -0.510 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -4.863 0.035 0.368 0.00 0.00 +0.007 A BRANCH 21 29 ATOM 28 C LIG 1 -7.440 1.483 1.417 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -7.367 0.057 0.865 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -7.340 -0.968 2.002 0.00 0.00 +0.012 C ENDBRANCH 21 29 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 9