REMARK Name = BDB009912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.496 -0.043 0.286 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.502 -1.085 0.672 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.867 -0.552 1.172 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.327 0.613 0.300 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.283 1.719 0.361 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -1.076 1.227 -0.131 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -1.807 2.002 -0.750 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.075 -2.042 1.724 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.626 -1.556 2.923 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.134 -2.438 3.879 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.093 -3.811 3.645 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.720 -4.897 4.823 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.547 -4.310 2.465 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.039 -3.430 1.507 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 1.941 -1.635 1.239 0.00 0.00 -0.041 A ATOM 16 C LIG 1 2.442 -2.253 0.081 0.00 0.00 +0.024 A ATOM 17 C LIG 1 3.413 -3.251 0.177 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 4.013 -4.000 -1.251 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 3.897 -3.649 1.420 0.00 0.00 +0.020 A ATOM 20 C LIG 1 3.407 -3.046 2.577 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.436 -2.047 2.487 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.825 -0.549 -0.202 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 -5.355 -0.222 0.055 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -3.988 0.452 -0.001 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.777 -1.184 -1.620 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 -2.119 -0.322 -2.618 0.00 0.00 -0.179 NA ATOM 27 S LIG 1 -0.874 -0.999 -3.549 0.00 0.00 +0.032 S ATOM 28 O LIG 1 0.346 -0.956 -2.780 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 -1.377 -2.220 -4.139 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 -0.933 0.302 -4.759 0.00 0.00 +0.186 C ATOM 31 C LIG 1 -2.421 0.609 -4.848 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -2.981 0.579 -3.420 0.00 0.00 +0.111 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 0.718 2.955 -0.453 0.00 0.00 +0.068 C BRANCH 33 34 ATOM 34 C LIG 1 1.893 3.679 0.156 0.00 0.00 +0.046 A ATOM 35 N LIG 1 3.126 3.308 -0.263 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 4.186 3.929 0.297 0.00 0.00 +0.215 A ATOM 37 C LIG 1 4.076 4.921 1.256 0.00 0.00 +0.067 A ATOM 38 C LIG 1 2.805 5.291 1.677 0.00 0.00 +0.007 A ATOM 39 C LIG 1 1.695 4.659 1.125 0.00 0.00 +0.023 A BRANCH 36 40 ATOM 40 O LIG 1 5.468 3.582 -0.080 0.00 0.00 -0.480 OA ATOM 41 C LIG 1 5.498 2.500 -1.006 0.00 0.00 +0.279 C ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9