REMARK Name = BDB004442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.653 -1.790 -3.197 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.220 -1.649 -2.070 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.060 -0.478 -1.353 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.497 -0.709 -0.027 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.303 -2.209 -0.012 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.207 -3.040 0.975 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.268 -4.413 0.717 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.178 -4.939 -0.511 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.692 -4.099 -1.500 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.743 -2.747 -1.221 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.450 -0.264 1.095 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.758 -0.787 1.183 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.636 -0.378 2.190 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.220 0.558 3.131 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.302 1.071 4.364 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.933 1.085 3.076 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.054 0.676 2.067 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 -1.351 0.839 -1.886 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -2.731 1.339 -1.527 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -2.890 2.411 -0.635 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.164 2.853 -0.273 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -5.292 2.222 -0.812 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -5.151 1.160 -1.713 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -3.872 0.725 -2.068 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 -6.633 2.677 -0.426 0.00 0.00 +0.056 N ATOM 26 O LIG 1 -6.715 3.654 0.332 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 -7.606 2.058 -0.882 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 0.746 -0.002 0.094 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 1.789 -0.344 -0.817 0.00 0.00 +0.167 C BRANCH 29 30 ATOM 30 C LIG 1 2.971 0.614 -0.595 0.00 0.00 +0.020 C ATOM 31 C LIG 1 3.445 0.701 0.881 0.00 0.00 +0.020 C ATOM 32 C LIG 1 4.638 1.673 0.990 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.781 1.316 0.043 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.301 1.222 -1.400 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.123 0.263 -1.550 0.00 0.00 +0.006 C BRANCH 31 36 ATOM 36 C LIG 1 3.762 -0.670 1.503 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 4.177 -0.534 2.857 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 3.473 -0.062 3.335 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9