REMARK Name = BDB053586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.789 0.286 -0.076 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.584 1.038 -0.305 0.00 0.00 +0.172 C ATOM 3 O LIG 1 0.447 2.288 -1.017 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 1.701 2.995 -1.095 0.00 0.00 +0.179 C ATOM 5 C LIG 1 2.767 2.142 -1.790 0.00 0.00 +0.136 C ATOM 6 N LIG 1 2.925 0.876 -1.074 0.00 0.00 -0.296 N ATOM 7 C LIG 1 3.944 0.789 -0.128 0.00 0.00 +0.219 C ATOM 8 O LIG 1 4.677 1.752 0.105 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.659 0.135 -0.973 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 4.078 -0.523 0.650 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.286 -0.528 1.608 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.881 -1.925 1.476 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.684 -2.257 -0.010 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.265 -1.756 -0.263 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 6.635 -1.536 -0.863 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 6.713 -2.004 -1.763 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.554 -1.609 -0.417 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 7.253 -1.977 1.847 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 7.358 -1.430 2.644 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.455 -0.349 -1.325 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -2.310 -1.498 -1.289 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.859 -1.983 -2.509 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -3.892 -3.379 -2.567 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.608 -1.355 -3.729 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.817 -0.221 -3.764 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.263 0.273 -2.583 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -2.677 -2.189 -0.037 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -1.933 -3.290 0.422 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -2.274 -3.953 1.609 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -1.481 -5.140 2.068 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.400 -3.531 2.324 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -4.162 -2.455 1.871 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.805 -1.792 0.696 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.383 -0.769 0.828 0.00 0.00 -0.381 OA ATOM 35 H LIG 1 -1.116 -0.946 1.445 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.785 1.205 0.697 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -2.516 2.284 -0.110 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 -3.444 3.103 0.789 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -4.179 4.183 0.005 0.00 0.00 +0.159 C BRANCH 39 41 ATOM 40 C LIG 1 -5.751 5.922 0.251 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -5.032 4.886 0.908 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12