REMARK Name = BDB055961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.439 -0.623 -0.532 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.810 -0.004 -0.659 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -1.171 1.135 0.039 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -2.134 1.971 -0.513 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.891 2.613 -1.801 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -1.889 4.149 -1.726 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -1.351 4.646 -0.388 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -2.172 4.088 0.781 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -2.900 2.787 0.423 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -0.760 1.331 1.186 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.629 -0.875 -1.540 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -1.424 -0.393 -3.007 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -0.860 -2.278 -1.335 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -0.648 -3.106 -2.627 0.00 0.00 +0.044 C ATOM 15 N LIG 1 0.527 -1.850 -0.952 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -3.130 -0.937 -1.165 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -4.136 -1.087 -2.139 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.488 -1.148 -1.786 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -5.861 -1.074 -0.450 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -7.523 -1.149 -0.022 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.895 -0.946 0.538 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.547 -0.882 0.182 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -1.468 -3.210 -0.255 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -1.010 -3.190 1.075 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.578 -4.011 2.057 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.623 -4.866 1.725 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -3.332 -5.867 2.934 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.101 -4.910 0.419 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.529 -4.089 -0.561 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 2.478 -0.451 0.929 0.00 0.00 +0.131 A ATOM 31 C LIG 1 1.618 0.113 -0.017 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.927 1.367 -0.558 0.00 0.00 +0.015 A ATOM 33 C LIG 1 3.052 2.077 -0.120 0.00 0.00 +0.005 A ATOM 34 C LIG 1 3.905 1.552 0.863 0.00 0.00 -0.038 A ATOM 35 C LIG 1 3.592 0.276 1.375 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 5.138 2.311 1.387 0.00 0.00 -0.013 C ATOM 37 C LIG 1 5.316 3.718 0.771 0.00 0.00 +0.015 C ATOM 38 C LIG 1 5.029 2.499 2.918 0.00 0.00 +0.015 C ATOM 39 C LIG 1 6.413 1.504 1.064 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 2.176 -1.673 1.471 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 2.691 -4.008 1.424 0.00 0.00 +0.048 C ATOM 42 C LIG 1 3.265 -2.598 1.424 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 TORSDOF 6