REMARK Name = BDB005757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.653 0.487 -0.583 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.569 0.771 0.228 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.252 2.109 0.059 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.104 2.515 -0.970 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.038 3.809 -1.482 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.090 4.625 -0.901 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.739 4.261 0.112 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.665 3.003 0.623 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.943 1.507 -1.352 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 3.009 -3.333 -0.536 0.00 0.00 +0.121 C ATOM 11 C LIG 1 3.951 -2.370 0.184 0.00 0.00 +0.053 C ATOM 12 C LIG 1 3.265 -1.016 0.445 0.00 0.00 +0.076 C ATOM 13 C LIG 1 4.321 0.087 0.565 0.00 0.00 +0.028 C ATOM 14 N LIG 1 2.240 -0.740 -0.596 0.00 0.00 -0.298 N ATOM 15 C LIG 1 2.608 -1.236 -1.929 0.00 0.00 +0.111 C ATOM 16 C LIG 1 2.619 -2.763 -1.906 0.00 0.00 +0.050 C BRANCH 10 18 ATOM 17 C LIG 1 3.609 -5.455 0.375 0.00 0.00 +0.194 C ATOM 18 O LIG 1 3.632 -4.603 -0.762 0.00 0.00 -0.380 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -0.072 6.012 -1.369 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -0.987 6.796 -0.783 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -1.601 6.546 -0.026 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -0.923 7.987 -1.392 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -1.605 8.965 -1.131 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 0.044 7.924 -2.366 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 0.584 6.596 -2.316 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.547 2.728 1.742 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.934 2.629 1.574 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -3.747 2.361 2.671 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -5.445 2.211 2.480 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.153 2.208 3.913 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -1.819 2.312 4.125 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -1.054 2.586 3.041 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.152 -0.229 0.998 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -0.967 -1.221 0.143 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.139 -0.536 -0.576 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.979 -1.535 -1.370 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.487 -2.679 -0.484 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.281 -3.689 -1.310 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.321 -3.366 0.237 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.482 -2.366 1.030 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6