REMARK Name = BDB060140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.040 0.361 -0.759 0.00 0.00 -0.192 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.352 0.747 -0.729 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.234 0.024 0.066 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.945 -1.099 1.004 0.00 0.00 +0.058 C ATOM 5 C LIG 1 2.257 -1.131 1.800 0.00 0.00 +0.110 C ATOM 6 N LIG 1 3.316 -0.606 0.919 0.00 0.00 -0.325 N ATOM 7 C LIG 1 2.617 0.259 0.051 0.00 0.00 +0.035 A ATOM 8 C LIG 1 3.140 1.218 -0.800 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.274 1.937 -1.629 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.892 1.693 -1.606 0.00 0.00 +0.025 A BRANCH 6 11 ATOM 11 C LIG 1 4.541 -0.124 1.559 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 5.768 -0.325 0.693 0.00 0.00 -0.029 A ATOM 13 C LIG 1 6.801 0.625 0.714 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.950 0.432 -0.054 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 9.202 1.613 -0.024 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 8.094 -0.707 -0.842 0.00 0.00 +0.020 A ATOM 17 C LIG 1 7.081 -1.665 -0.860 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.929 -1.477 -0.093 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 -2.157 1.671 -0.742 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -1.740 2.640 0.251 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.328 2.099 -2.115 0.00 0.00 -0.150 OA BRANCH 19 27 ATOM 22 C LIG 1 -7.323 -0.836 1.421 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -6.051 -0.255 0.878 0.00 0.00 -0.050 A ATOM 24 C LIG 1 -5.955 0.104 -0.467 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.789 0.692 -0.998 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -4.822 1.043 -2.461 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.686 0.918 -0.138 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -3.781 0.574 1.237 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -2.692 0.828 2.248 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -4.972 0.003 1.722 0.00 0.00 +0.008 A ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.327 -0.709 -1.764 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -2.371 -1.699 -1.319 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -3.220 -2.209 -2.035 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.280 -2.056 -0.021 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -3.050 -2.646 0.118 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8