REMARK Name = BDB031496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.868 -0.300 -1.069 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.397 0.827 -0.370 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.089 0.830 0.089 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.370 1.909 0.759 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.925 1.479 0.935 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.143 0.089 0.505 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.859 2.980 1.065 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.211 -0.232 -0.089 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.658 -1.331 -0.791 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.151 -2.368 -1.032 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.975 -1.378 -1.265 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.311 0.023 -0.493 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.149 0.426 -1.836 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.223 0.415 -2.731 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.482 0.016 -2.298 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.807 0.021 -3.394 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.678 -0.369 -0.976 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.603 -0.355 -0.081 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.312 -0.344 -1.568 0.00 0.00 +0.111 C ATOM 20 C LIG 1 4.493 -1.129 -2.876 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 4.732 1.000 -1.861 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 5.708 0.957 -1.905 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.234 -0.897 -0.454 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 7.496 -1.272 0.119 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.601 -0.807 -0.885 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -1.376 -0.610 1.733 0.00 0.00 -0.342 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.400 -2.028 1.722 0.00 0.00 +0.149 C ATOM 28 C LIG 1 -2.427 -2.553 2.721 0.00 0.00 +0.191 C ATOM 29 O LIG 1 -1.972 -3.840 3.163 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -0.604 -3.986 2.763 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -0.135 -2.624 2.304 0.00 0.00 +0.062 C ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 32 ATOM 32 C LIG 1 -1.919 2.262 1.656 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.852 3.036 0.749 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -4.179 2.756 0.837 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -5.011 3.418 -0.006 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -4.587 4.360 -0.927 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.704 5.148 -1.963 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.232 4.655 -0.991 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.351 3.988 -0.141 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9