REMARK Name = BDB043458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.120 1.074 -0.909 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.816 0.278 -0.070 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.307 0.699 -0.360 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.531 2.117 -0.479 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.385 2.913 -0.183 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.098 2.467 -0.908 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.699 3.276 -1.373 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.683 -1.238 -0.162 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.451 -1.987 1.005 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.377 -3.382 0.956 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.539 -4.042 -0.259 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.441 -5.757 -0.320 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.786 -3.319 -1.423 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.868 -1.925 -1.373 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.291 0.180 0.675 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.333 0.706 1.977 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.227 0.192 2.918 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.249 0.838 4.512 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.092 -0.845 2.580 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.065 -1.373 1.291 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.171 -0.864 0.346 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.471 0.561 -1.333 0.00 0.00 +0.098 C BRANCH 22 24 ATOM 23 C LIG 1 0.717 0.323 -3.785 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.752 0.892 -2.825 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.571 1.113 -0.413 0.00 0.00 +0.189 C BRANCH 25 26 ATOM 26 S LIG 1 4.096 0.171 -0.340 0.00 0.00 -0.024 S ATOM 27 O LIG 1 4.353 -0.401 -1.648 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 5.075 1.076 0.240 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 3.894 -1.218 0.848 0.00 0.00 +0.080 C ATOM 30 C LIG 1 5.301 -1.658 1.304 0.00 0.00 +0.035 C ATOM 31 C LIG 1 3.224 -2.419 0.171 0.00 0.00 +0.035 C ATOM 32 C LIG 1 3.094 -0.781 2.078 0.00 0.00 +0.035 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -1.744 4.354 -0.523 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 C LIG 1 -2.688 4.896 0.515 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -2.449 5.873 1.208 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.845 4.203 0.612 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.867 3.412 0.026 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10