REMARK Name = BDB004441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.625 -2.187 2.620 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.212 -2.064 1.483 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.007 -0.901 0.766 0.00 0.00 -0.257 N ATOM 4 C LIG 1 0.492 -1.155 -0.576 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.377 -2.663 -0.599 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.068 -3.515 -1.599 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.060 -4.891 -1.347 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.386 -5.398 -0.112 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.831 -4.537 0.892 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.816 -3.182 0.619 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.455 -0.657 -1.669 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.791 -1.110 -1.719 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.676 -0.647 -2.697 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.239 0.272 -3.644 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 4.330 0.852 -4.840 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.925 0.728 -3.627 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.039 0.266 -2.648 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.215 0.428 1.310 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.575 1.001 0.987 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.696 2.094 0.114 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.953 2.607 -0.215 0.00 0.00 +0.033 A ATOM 22 C LIG 1 5.100 2.026 0.339 0.00 0.00 +0.126 A ATOM 23 C LIG 1 4.997 0.945 1.222 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.735 0.439 1.543 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 6.423 2.556 -0.009 0.00 0.00 +0.056 N ATOM 26 O LIG 1 7.418 1.942 0.403 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 6.470 3.588 -0.694 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.780 -0.516 -0.735 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.825 -0.896 0.159 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 C LIG 1 -3.061 -0.026 -0.126 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -2.788 1.475 0.102 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.153 1.923 1.515 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -4.638 1.678 1.856 0.00 0.00 +0.014 C ATOM 34 C LIG 1 -5.263 0.578 0.977 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -4.260 -0.534 0.696 0.00 0.00 +0.006 C BRANCH 33 36 ATOM 36 C LIG 1 -5.467 2.968 1.790 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -5.419 3.535 0.489 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 -5.961 4.342 0.509 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9