REMARK Name = BDB056659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.115 0.787 0.260 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.737 -0.536 0.017 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.269 -0.479 -0.293 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.951 0.386 0.781 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.345 1.787 0.950 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.795 2.729 -0.185 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.805 1.792 0.943 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.212 2.747 1.454 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.512 -1.527 1.177 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.383 -1.131 2.521 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.237 -2.081 3.538 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.227 -3.437 3.227 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.035 -4.601 4.478 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.363 -3.854 1.907 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.502 -2.905 0.891 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.718 -0.151 -1.718 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.092 -0.218 -2.032 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.556 0.058 -3.320 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.241 -0.021 -3.657 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.665 0.392 -4.332 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.303 0.437 -4.052 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.837 0.160 -2.761 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.348 1.014 -0.013 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.518 1.392 -1.495 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.762 2.644 -2.043 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -2.019 3.478 -1.758 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -2.825 2.174 -1.848 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 -2.369 -0.004 0.526 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -2.982 -1.262 -0.589 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -3.831 -0.605 -1.566 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -1.864 -2.063 -1.049 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -3.259 -3.114 1.460 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -4.072 -2.343 0.415 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -5.157 -1.510 1.111 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -4.743 -3.351 -0.535 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 2.786 2.392 2.311 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 4.279 2.517 2.476 0.00 0.00 +0.306 C ATOM 38 O LIG 1 5.005 1.590 2.801 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 4.756 3.751 2.208 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 4.075 4.406 1.963 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10