REMARK Name = BDB059429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 -1.608 0.694 0.00 0.00 +0.231 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.791 1.339 0.582 0.00 0.00 +0.150 A ATOM 3 C LIG 1 4.999 0.247 0.190 0.00 0.00 +0.147 A ATOM 4 N LIG 1 5.165 -0.738 -0.758 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 4.084 -1.484 -0.670 0.00 0.00 +0.203 A ATOM 6 N LIG 1 3.236 -1.042 0.311 0.00 0.00 -0.291 N ATOM 7 C LIG 1 3.806 0.073 0.868 0.00 0.00 +0.170 A ATOM 8 N LIG 1 3.321 0.829 1.863 0.00 0.00 -0.182 NA ATOM 9 C LIG 1 4.165 1.840 2.163 0.00 0.00 +0.313 A ATOM 10 F LIG 1 3.776 2.655 3.155 0.00 0.00 -0.161 F ATOM 11 N LIG 1 5.355 2.124 1.590 0.00 0.00 -0.185 NA BRANCH 2 12 ATOM 12 N LIG 1 7.008 1.643 -0.010 0.00 0.00 -0.341 N ATOM 13 H LIG 1 7.435 0.871 -0.510 0.00 0.00 +0.144 HD ATOM 14 H LIG 1 7.602 2.214 0.576 0.00 0.00 +0.144 HD ENDBRANCH 2 12 ENDBRANCH 1 6 BRANCH 1 15 ATOM 15 C LIG 1 2.077 -2.839 1.663 0.00 0.00 +0.227 C ATOM 16 CL LIG 1 0.472 -3.332 2.325 0.00 0.00 -0.079 Cl ATOM 17 CL LIG 1 3.143 -2.508 3.072 0.00 0.00 -0.079 Cl ATOM 18 CL LIG 1 2.741 -4.276 0.792 0.00 0.00 -0.079 Cl ENDBRANCH 1 15 BRANCH 1 19 ATOM 19 N LIG 1 1.098 -1.871 -0.491 0.00 0.00 -0.257 N ATOM 20 H LIG 1 1.445 -2.468 -1.232 0.00 0.00 +0.154 HD ATOM 21 C LIG 1 -0.238 -1.635 -0.585 0.00 0.00 +0.402 C ATOM 22 O LIG 1 -0.887 -2.038 -1.537 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.723 -0.926 0.458 0.00 0.00 -0.449 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.139 -0.665 0.425 0.00 0.00 +0.249 C BRANCH 24 25 ATOM 25 C LIG 1 -2.447 0.543 -0.475 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 N LIG 1 -3.857 0.966 -0.436 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -4.760 -0.084 -0.963 0.00 0.00 +0.112 C ATOM 28 C LIG 1 -6.080 0.500 -1.490 0.00 0.00 +0.175 C ATOM 29 O LIG 1 -5.889 1.377 -2.608 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -4.621 2.047 -2.586 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -4.064 2.238 -1.167 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 8