REMARK Name = BDB047889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.181 -1.057 -1.390 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.768 -1.165 -1.588 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.599 -2.439 -2.103 0.00 0.00 +0.173 A ATOM 4 O LIG 1 -1.825 -3.026 -2.225 0.00 0.00 -0.354 OA ATOM 5 N LIG 1 -2.810 -2.164 -1.801 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -4.436 2.294 0.023 0.00 0.00 -0.035 A ATOM 7 C LIG 1 -3.644 1.560 0.917 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.903 0.455 0.477 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -1.960 -0.391 1.657 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.944 0.070 -0.870 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -3.755 0.792 -1.759 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -4.495 1.893 -1.317 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 13 C LIG 1 -5.247 3.474 0.506 0.00 0.00 +0.155 C BRANCH 13 15 ATOM 14 O LIG 1 -7.110 1.996 1.059 0.00 0.00 -0.251 OA ATOM 15 C LIG 1 -6.637 3.118 0.995 0.00 0.00 +0.309 C BRANCH 15 16 ATOM 16 O LIG 1 -7.343 4.211 1.380 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -6.864 5.056 1.293 0.00 0.00 +0.295 HD ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 0.523 -3.268 -2.542 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.435 -4.669 -2.488 0.00 0.00 +0.011 A ATOM 20 C LIG 1 1.498 -5.477 -2.903 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.668 -4.896 -3.381 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.774 -3.509 -3.444 0.00 0.00 +0.001 A ATOM 23 C LIG 1 1.709 -2.702 -3.029 0.00 0.00 +0.011 A ENDBRANCH 3 18 BRANCH 2 24 ATOM 24 C LIG 1 0.258 -0.132 -1.295 0.00 0.00 +0.201 C BRANCH 24 25 ATOM 25 O LIG 1 1.279 -0.648 -0.443 0.00 0.00 -0.372 OA BRANCH 25 26 ATOM 26 C LIG 1 2.170 0.356 0.036 0.00 0.00 +0.201 C BRANCH 26 27 ATOM 27 C LIG 1 1.660 0.976 1.339 0.00 0.00 +0.257 C BRANCH 27 28 ATOM 28 O LIG 1 2.530 2.026 1.779 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 3.525 1.588 2.615 0.00 0.00 +0.139 A ATOM 30 C LIG 1 4.865 1.731 2.232 0.00 0.00 +0.084 A ATOM 31 CL LIG 1 5.291 2.384 0.692 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 5.889 1.332 3.094 0.00 0.00 +0.043 A ATOM 33 C LIG 1 5.567 0.810 4.345 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 6.824 0.320 5.413 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 4.236 0.690 4.745 0.00 0.00 +0.023 A ATOM 36 C LIG 1 3.212 1.088 3.883 0.00 0.00 +0.048 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 11