REMARK Name = BDB016822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.468 -0.394 -0.661 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.439 -0.140 0.413 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.788 -0.546 -0.301 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.551 -0.899 -1.591 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.683 -1.258 -2.236 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.639 -1.138 -1.325 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -2.121 -0.727 -0.087 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.855 -0.810 -1.888 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.374 -1.072 -2.962 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 4.724 0.093 1.122 0.00 0.00 +0.166 A ATOM 11 C LIG 1 5.637 0.037 0.030 0.00 0.00 +0.203 A ATOM 12 N LIG 1 5.105 -0.180 -1.227 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.188 -0.198 -2.080 0.00 0.00 +0.135 A ATOM 14 N LIG 1 7.292 -0.002 -1.387 0.00 0.00 -0.134 NA ATOM 15 C LIG 1 6.094 -0.406 -3.542 0.00 0.00 +0.088 C ATOM 16 C LIG 1 3.744 -0.329 -1.478 0.00 0.00 +0.118 A ATOM 17 C LIG 1 2.848 -0.267 -0.470 0.00 0.00 +0.058 A ATOM 18 N LIG 1 6.946 0.145 -0.063 0.00 0.00 -0.126 NA ATOM 19 C LIG 1 3.401 -0.061 0.880 0.00 0.00 +0.074 A BRANCH 10 21 ATOM 20 C LIG 1 4.512 0.441 3.486 0.00 0.00 +0.277 C ATOM 21 O LIG 1 5.333 0.293 2.337 0.00 0.00 -0.491 OA ENDBRANCH 10 21 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 0.412 1.315 0.861 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.300 2.369 -0.064 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.277 3.699 0.364 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.366 3.991 1.722 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.332 5.626 2.252 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.478 2.964 2.656 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.500 1.633 2.229 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.030 -1.395 -1.491 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -4.663 -2.752 -1.296 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -6.176 -2.636 -1.139 0.00 0.00 +0.165 C ATOM 32 O LIG 1 -6.717 -1.854 -2.202 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -6.276 -0.496 -2.153 0.00 0.00 +0.187 C ATOM 34 C LIG 1 -4.805 -0.366 -1.889 0.00 0.00 +0.008 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -2.878 -0.561 1.150 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -3.233 0.901 1.412 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.207 -1.210 2.361 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5