REMARK Name = BDB043566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.066 0.128 -0.313 0.00 0.00 -0.284 N ATOM 2 C LIG 1 0.168 -0.990 0.666 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.550 -1.142 1.380 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.622 -0.631 0.591 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 2.465 0.747 0.209 0.00 0.00 +0.148 C ATOM 6 C LIG 1 2.444 1.665 1.440 0.00 0.00 +0.052 C ATOM 7 C LIG 1 1.168 0.946 -0.610 0.00 0.00 +0.249 C ATOM 8 O LIG 1 1.099 1.820 -1.477 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.925 -0.929 1.737 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -1.232 0.267 2.408 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.230 0.297 3.386 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.923 -0.867 3.707 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.159 -0.825 4.901 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.623 -2.065 3.063 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.627 -2.097 2.084 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.871 -2.600 1.685 0.00 0.00 -0.015 A ATOM 17 C LIG 1 2.329 -3.469 0.681 0.00 0.00 +0.026 A ATOM 18 C LIG 1 2.591 -4.808 0.971 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.143 -5.858 -0.275 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.404 -5.302 2.259 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.953 -4.450 3.267 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.689 -3.108 2.982 0.00 0.00 +0.006 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.031 0.145 -1.335 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.652 -0.633 -2.588 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.708 -2.144 -2.664 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.615 -1.444 -2.775 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.423 -0.224 -0.814 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.727 0.169 -1.971 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.713 -0.846 -3.009 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.597 1.570 -2.323 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.458 0.175 -2.017 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.291 -0.026 -1.035 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.391 1.026 0.079 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.378 -1.434 -0.430 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 3.699 1.020 -0.698 0.00 0.00 +0.099 C BRANCH 35 36 ATOM 36 C LIG 1 4.121 2.455 -0.907 0.00 0.00 +0.045 A ATOM 37 N LIG 1 4.909 3.003 0.055 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 5.308 4.286 -0.116 0.00 0.00 +0.126 A ATOM 39 C LIG 1 4.985 5.045 -1.229 0.00 0.00 +0.077 A ATOM 40 C LIG 1 4.167 4.481 -2.202 0.00 0.00 +0.018 A ATOM 41 C LIG 1 3.736 3.165 -2.044 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 5.462 6.428 -1.369 0.00 0.00 +0.338 C ATOM 43 O LIG 1 4.739 7.351 -1.697 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 6.785 6.554 -1.135 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 7.282 5.715 -1.072 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11