REMARK Name = BDB053504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.077 3.985 1.100 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.081 4.465 1.650 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -1.248 5.384 2.041 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -2.086 3.578 1.683 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.585 2.480 1.096 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.234 2.704 0.705 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.387 1.265 0.921 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.786 1.324 1.015 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -4.555 0.171 0.857 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -3.944 -1.052 0.586 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -2.556 -1.124 0.491 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.781 0.027 0.658 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 -5.975 0.257 0.914 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -6.369 0.859 1.638 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -6.812 0.473 -0.540 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -6.008 1.252 -1.456 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -8.149 0.891 -0.177 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -6.941 -1.184 -1.160 0.00 0.00 +0.110 A ATOM 19 C LIG 1 -7.824 -2.074 -0.542 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -7.930 -3.371 -1.036 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 -9.002 -4.485 -0.282 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -7.173 -3.777 -2.136 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.301 -2.878 -2.756 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -6.185 -1.575 -2.271 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 25 C LIG 1 2.448 4.449 0.533 0.00 0.00 +0.249 C ATOM 26 N LIG 1 1.200 4.783 1.014 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.108 5.777 1.194 0.00 0.00 +0.157 HD ATOM 28 O LIG 1 3.249 5.337 0.243 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 3.752 0.369 0.136 0.00 0.00 +0.030 A ATOM 30 C LIG 1 3.307 0.875 1.372 0.00 0.00 +0.024 A ATOM 31 C LIG 1 2.883 2.200 1.518 0.00 0.00 +0.015 A ATOM 32 C LIG 1 2.880 3.046 0.409 0.00 0.00 +0.037 A ATOM 33 C LIG 1 3.347 2.585 -0.820 0.00 0.00 +0.015 A ATOM 34 C LIG 1 3.767 1.256 -0.952 0.00 0.00 +0.024 A BRANCH 29 39 ATOM 35 C LIG 1 7.905 -2.242 -0.879 0.00 0.00 +0.105 C ATOM 36 N LIG 1 6.502 -2.646 -0.826 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 5.683 -1.802 -1.728 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.220 -1.649 -1.263 0.00 0.00 +0.120 C ATOM 39 N LIG 1 4.153 -0.969 0.049 0.00 0.00 -0.327 N ATOM 40 C LIG 1 5.261 -1.320 0.977 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.976 -2.626 0.557 0.00 0.00 +0.103 C ENDBRANCH 29 39 ENDBRANCH 25 32 ENDBRANCH 1 26 TORSDOF 7