REMARK Name = BDB001462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.875 -0.927 -0.373 0.00 0.00 -0.269 N ATOM 2 C LIG 1 2.146 -1.145 1.023 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.296 -0.715 2.064 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.635 -0.952 3.412 0.00 0.00 +0.029 A ATOM 5 C LIG 1 2.806 -1.626 3.737 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.655 -2.061 2.729 0.00 0.00 +0.016 A ATOM 7 I LIG 1 3.289 -1.974 5.725 0.00 0.00 -0.044 I ATOM 8 C LIG 1 0.071 0.102 1.865 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.096 1.051 2.630 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.833 -0.241 0.862 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -0.559 -1.417 0.018 0.00 0.00 +0.194 C ATOM 12 C LIG 1 3.329 -1.817 1.390 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.587 -1.031 -0.945 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.414 -0.845 -2.152 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.757 -2.175 -0.549 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -2.420 -3.095 0.294 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.522 -3.828 -0.154 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.983 -3.653 -1.454 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.343 -4.547 -2.009 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.350 -2.753 -2.305 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.246 -2.020 -1.854 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 2.999 -0.695 -1.298 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 3.890 0.502 -0.935 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 3.110 1.819 -0.864 0.00 0.00 +0.013 C BRANCH 24 25 ATOM 25 C LIG 1 4.003 3.016 -0.537 0.00 0.00 +0.120 C BRANCH 25 27 ATOM 26 O LIG 1 4.253 2.197 1.758 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 4.423 3.056 0.910 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 5.065 4.201 1.213 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 5.269 4.113 2.168 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 30 ATOM 30 C LIG 1 -1.954 0.697 0.619 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 C LIG 1 -1.998 1.294 -0.784 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -3.115 1.210 -1.633 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.099 1.800 -2.902 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.973 2.495 -3.333 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -1.957 3.217 -4.894 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -0.866 2.618 -2.501 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -0.885 2.029 -1.234 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -3.265 0.120 1.117 0.00 0.00 +0.014 C ATOM 39 C LIG 1 -4.267 0.991 1.840 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -3.506 -0.059 2.598 0.00 0.00 +0.006 C ENDBRANCH 30 38 ENDBRANCH 10 30 TORSDOF 10