REMARK Name = BDB031481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.855 -0.772 -1.573 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.019 0.339 -1.774 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.701 0.260 -1.345 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.636 1.250 -1.480 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.494 0.750 -0.850 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.286 -0.633 -0.382 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.759 2.279 -2.118 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.162 -0.861 -0.738 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.969 -1.956 -0.528 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.493 -3.061 0.059 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.305 -1.916 -0.939 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.190 -1.662 -1.079 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.977 -2.568 -0.347 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.799 -3.498 -0.991 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.842 -3.543 -2.380 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.853 -4.687 -3.172 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.069 -2.664 -3.132 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.249 -1.733 -2.488 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.715 0.287 -3.014 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.327 -0.780 -1.983 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.222 -0.644 -0.746 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.622 -2.045 -2.589 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.929 -2.219 -3.249 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.260 -0.723 1.047 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.215 0.032 1.776 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -1.076 -0.324 3.256 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -1.416 -1.769 3.698 0.00 0.00 +0.037 C ATOM 28 C LIG 1 -2.835 -1.281 4.055 0.00 0.00 +0.115 C ATOM 29 C LIG 1 -2.255 0.149 4.141 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 30 O LIG 1 -3.838 -1.498 3.044 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -4.631 -1.040 3.374 0.00 0.00 +0.210 HD ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.818 1.292 -1.152 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.132 2.614 -0.474 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -2.870 2.567 0.668 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -3.159 3.740 1.282 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -2.752 4.978 0.813 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -2.006 5.016 -0.361 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -1.695 3.823 -1.014 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -3.095 6.170 1.520 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.377 7.136 2.099 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10