REMARK Name = BDB004478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.409 1.518 0.463 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.231 1.617 0.173 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.173 0.810 0.577 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.125 1.373 0.163 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.301 2.606 -0.613 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.471 3.548 -1.284 0.00 0.00 +0.024 A ATOM 7 C LIG 1 0.186 4.592 -1.941 0.00 0.00 +0.018 A ATOM 8 BR LIG 1 -0.832 5.894 -2.862 0.00 0.00 -0.050 Br ATOM 9 C LIG 1 1.588 4.694 -1.931 0.00 0.00 +0.016 A ATOM 10 C LIG 1 2.357 3.741 -1.260 0.00 0.00 +0.014 A ATOM 11 C LIG 1 1.686 2.712 -0.623 0.00 0.00 +0.045 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.042 1.762 1.331 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.578 2.619 2.354 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.402 2.981 3.424 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.704 2.496 3.490 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.717 2.939 4.807 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.188 1.655 2.494 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.365 1.294 1.423 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 3 19 ATOM 19 C LIG 1 1.342 -0.105 1.704 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 1.745 -1.514 1.320 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.911 -1.767 0.579 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.273 -3.071 0.232 0.00 0.00 +0.033 A ATOM 23 C LIG 1 2.469 -4.141 0.638 0.00 0.00 +0.126 A ATOM 24 C LIG 1 1.314 -3.913 1.395 0.00 0.00 +0.033 A ATOM 25 C LIG 1 0.962 -2.605 1.737 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 2.839 -5.513 0.270 0.00 0.00 +0.056 N ATOM 27 O LIG 1 3.897 -5.679 -0.353 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 2.066 -6.425 0.598 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 3 19 BRANCH 4 29 ATOM 29 O LIG 1 -0.775 0.610 -0.859 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.703 -0.801 -0.776 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -1.582 -1.398 -1.857 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -1.151 -2.716 -2.477 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -1.026 -1.445 -3.268 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.056 -1.146 -1.689 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -3.513 -1.806 -0.515 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -3.431 -2.760 -0.688 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9