REMARK Name = BDB030099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.499 -0.503 -0.923 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.331 -1.243 -0.880 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.137 -1.861 -0.086 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.603 0.492 -1.641 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.925 -0.533 0.685 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.816 -0.177 -0.097 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.632 -0.936 -0.064 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.565 -2.057 0.762 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.444 -2.794 0.815 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.661 -2.421 1.543 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.582 -3.808 2.561 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.833 -1.667 1.505 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 8.420 2.888 -0.181 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.697 1.735 0.290 0.00 0.00 -0.339 N ATOM 15 C LIG 1 6.405 1.407 -0.015 0.00 0.00 +0.115 A ATOM 16 C LIG 1 6.161 0.234 0.670 0.00 0.00 +0.089 A ATOM 17 N LIG 1 7.282 -0.142 1.378 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 8.185 0.778 1.129 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -0.908 -0.560 -1.480 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.621 0.295 -1.985 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.084 -0.138 -0.300 0.00 0.00 +0.048 S ATOM 22 O LIG 1 -1.960 1.292 -0.122 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.912 -1.069 0.794 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.567 -0.501 -1.218 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -4.840 -0.308 -0.403 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -4.999 1.101 0.192 0.00 0.00 +0.042 C ATOM 27 C LIG 1 -6.451 1.497 0.483 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -7.339 0.292 0.746 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -7.364 -0.658 -0.450 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -6.062 -0.668 -1.258 0.00 0.00 +0.042 C ATOM 31 F LIG 1 -4.817 -1.207 0.627 0.00 0.00 -0.240 F ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6