REMARK Name = BDB056445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.632 -3.774 -0.277 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -1.532 -3.011 -0.211 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.345 -3.589 0.051 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.264 -4.943 0.241 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.449 -5.634 0.157 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -1.481 -7.338 0.373 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -2.644 -5.091 -0.095 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.715 -2.693 0.075 0.00 0.00 -0.279 N ATOM 9 H LIG 1 0.387 -1.766 -0.184 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 2.004 -2.740 0.470 0.00 0.00 +0.164 A ATOM 11 S LIG 1 2.811 -4.065 1.220 0.00 0.00 -0.060 S ATOM 12 C LIG 1 4.255 -3.156 1.324 0.00 0.00 +0.076 A ATOM 13 C LIG 1 4.054 -1.894 0.809 0.00 0.00 +0.080 A ATOM 14 N LIG 1 2.770 -1.679 0.327 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 5.071 -0.846 0.737 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.857 0.265 -0.093 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.801 1.301 -0.197 0.00 0.00 -0.044 A ATOM 18 C LIG 1 5.526 2.451 -1.135 0.00 0.00 +0.035 C ATOM 19 C LIG 1 6.418 3.664 -0.878 0.00 0.00 +0.005 C ATOM 20 C LIG 1 7.872 3.235 -0.733 0.00 0.00 +0.005 C ATOM 21 C LIG 1 8.038 2.310 0.472 0.00 0.00 +0.035 C ATOM 22 C LIG 1 7.000 1.215 0.529 0.00 0.00 -0.044 A ATOM 23 C LIG 1 7.212 0.118 1.374 0.00 0.00 +0.004 A ATOM 24 C LIG 1 6.259 -0.901 1.476 0.00 0.00 +0.010 A ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 S LIG 1 -4.188 -3.002 -0.633 0.00 0.00 -0.071 S BRANCH 25 26 ATOM 26 C LIG 1 -3.714 -1.227 -0.598 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.739 -0.888 -1.714 0.00 0.00 +0.318 C ATOM 28 O LIG 1 -1.722 -0.220 -1.589 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.103 -1.327 -2.936 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -2.384 -1.022 -3.527 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 -4.943 -0.311 -0.716 0.00 0.00 +0.026 C BRANCH 31 32 ATOM 32 C LIG 1 -5.830 -0.320 0.536 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -7.085 0.549 0.398 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -6.783 2.047 0.304 0.00 0.00 -0.000 C BRANCH 34 36 ATOM 35 C LIG 1 -7.780 4.359 0.190 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -8.072 2.870 0.281 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12