REMARK Name = BDB009811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.795 -1.226 -0.658 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.673 -0.564 -0.186 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.363 -0.812 -1.060 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.200 -1.627 -2.027 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.475 -2.141 -3.064 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.770 -1.799 -3.053 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.402 -1.008 -2.154 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.709 -0.473 -1.132 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.524 -1.849 -1.787 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.298 0.824 -0.061 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.284 -0.213 0.324 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.041 -0.262 -0.317 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.095 -1.246 0.012 0.00 0.00 +0.021 A ATOM 14 C LIG 1 3.414 -2.228 0.971 0.00 0.00 -0.040 A ATOM 15 C LIG 1 2.452 -3.331 1.320 0.00 0.00 +0.044 C ATOM 16 C LIG 1 4.666 -2.181 1.600 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.591 -1.184 1.280 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.639 -2.336 -4.161 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.831 -2.124 -4.320 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.974 -3.124 -5.037 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -2.656 -3.393 -5.684 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.317 0.375 -0.208 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.757 1.217 -0.114 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.738 0.686 -0.407 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.031 2.033 0.263 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.568 -0.460 0.127 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.482 -0.890 1.575 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.763 -0.308 1.044 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 29 ATOM 29 C LIG 1 0.585 0.154 1.080 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 0.485 1.658 0.933 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.240 2.381 1.897 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -0.352 3.771 1.815 0.00 0.00 +0.020 A ATOM 33 C LIG 1 0.272 4.455 0.776 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 0.133 6.165 0.671 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 1.011 3.760 -0.177 0.00 0.00 +0.020 A ATOM 36 C LIG 1 1.123 2.369 -0.096 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8