REMARK Name = BDB029143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.047 0.934 -1.723 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.321 -0.377 -1.583 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.583 -0.412 -1.041 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.204 -1.701 -0.836 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -1.380 -2.780 -1.205 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -0.100 -2.586 -1.738 0.00 0.00 +0.111 A ATOM 7 C LIG 1 0.694 -3.814 -2.124 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.925 -4.116 -1.021 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -3.345 -1.821 -0.402 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -1.993 0.929 -0.809 0.00 0.00 +0.014 A ATOM 11 N LIG 1 0.461 -1.423 -1.930 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -0.961 1.740 -1.252 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -3.207 1.454 -0.214 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -3.617 1.014 1.052 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -4.788 1.510 1.653 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -5.552 2.461 0.960 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.137 2.900 -0.306 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -6.070 4.073 -1.166 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -3.973 2.406 -0.891 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -5.123 0.982 3.009 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.365 0.234 3.617 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.307 1.361 3.568 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.908 2.036 3.107 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.523 1.052 4.504 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.704 2.977 1.508 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.067 3.616 0.863 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 1.298 1.393 -2.299 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 2.892 0.152 -0.947 0.00 0.00 -0.280 N ATOM 29 H LIG 1 2.232 -0.618 -1.080 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 2.414 1.412 -1.278 0.00 0.00 +0.237 C ATOM 31 O LIG 1 2.808 2.470 -0.795 0.00 0.00 -0.274 OA BRANCH 28 35 ATOM 32 C LIG 1 6.152 0.424 0.853 0.00 0.00 +0.253 A ATOM 33 C LIG 1 5.110 0.748 -0.013 0.00 0.00 +0.207 A ATOM 34 F LIG 1 5.240 1.805 -0.829 0.00 0.00 -0.198 F ATOM 35 C LIG 1 3.998 -0.099 -0.092 0.00 0.00 +0.094 A ATOM 36 C LIG 1 4.015 -1.270 0.676 0.00 0.00 +0.083 A ATOM 37 CL LIG 1 2.722 -2.411 0.642 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 5.098 -1.509 1.514 0.00 0.00 +0.136 A ATOM 39 N LIG 1 6.167 -0.688 1.627 0.00 0.00 -0.217 NA BRANCH 32 41 ATOM 40 C LIG 1 8.227 0.913 1.830 0.00 0.00 +0.279 C ATOM 41 O LIG 1 7.238 1.278 0.875 0.00 0.00 -0.478 OA ENDBRANCH 32 41 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7