REMARK Name = BDB065157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 -0.984 -0.058 0.00 0.00 +0.100 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.403 -1.750 -1.326 0.00 0.00 -0.036 A ATOM 3 C LIG 1 -1.507 -3.150 -1.289 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.855 -3.867 -2.436 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -2.101 -3.192 -3.628 0.00 0.00 +0.041 A ATOM 6 CL LIG 1 -2.533 -4.075 -5.039 0.00 0.00 -0.084 Cl ATOM 7 C LIG 1 -2.000 -1.804 -3.684 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -1.652 -1.086 -2.538 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 9 O LIG 1 0.039 1.101 -0.644 0.00 0.00 -0.297 OA ATOM 10 C LIG 1 0.173 -0.081 -0.315 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 1.536 -0.734 -0.190 0.00 0.00 +0.084 C BRANCH 11 12 ATOM 12 C LIG 1 2.665 0.275 -0.367 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 4.027 -0.386 -0.263 0.00 0.00 +0.216 C ATOM 14 N LIG 1 5.127 0.419 -0.511 0.00 0.00 -0.299 N ATOM 15 C LIG 1 6.469 -0.168 -0.475 0.00 0.00 +0.123 C ATOM 16 C LIG 1 7.403 0.498 -1.500 0.00 0.00 +0.100 C ATOM 17 N LIG 1 7.540 1.959 -1.359 0.00 0.00 -0.313 NA ATOM 18 H LIG 1 7.627 2.369 -2.288 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 6.406 2.564 -0.645 0.00 0.00 +0.100 C ATOM 20 C LIG 1 5.058 1.847 -0.839 0.00 0.00 +0.123 C ATOM 21 O LIG 1 4.137 -1.578 0.026 0.00 0.00 -0.276 OA ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 1 22 ATOM 22 C LIG 1 -2.224 -0.136 0.506 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -3.455 -0.999 0.809 0.00 0.00 -0.017 A ATOM 24 C LIG 1 -4.641 -0.933 0.050 0.00 0.00 +0.048 A ATOM 25 CL LIG 1 -4.833 0.148 -1.284 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -5.729 -1.757 0.351 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -5.642 -2.652 1.407 0.00 0.00 +0.125 A ATOM 28 F LIG 1 -6.687 -3.439 1.691 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -4.489 -2.744 2.171 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -3.400 -1.925 1.874 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -1.762 0.587 1.784 0.00 0.00 +0.172 C ATOM 32 O LIG 1 -0.836 0.139 2.466 0.00 0.00 -0.291 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.474 1.813 2.265 0.00 0.00 +0.018 A ATOM 34 C LIG 1 -2.211 2.253 3.573 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.848 3.386 4.088 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.750 4.090 3.295 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -4.537 5.484 3.923 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -4.016 3.670 1.994 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.378 2.535 1.477 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 1 22 TORSDOF 9