REMARK Name = BDB021821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.283 1.732 -0.879 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.720 0.707 -0.360 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.918 -0.337 0.141 0.00 0.00 -0.290 N ENDROOT BRANCH 3 4 ATOM 4 C LIG 1 -0.514 -0.029 0.368 0.00 0.00 +0.080 C ATOM 5 C LIG 1 -0.719 1.113 1.399 0.00 0.00 +0.041 C ATOM 6 C LIG 1 -1.994 1.946 1.173 0.00 0.00 +0.059 C ATOM 7 N LIG 1 -2.997 1.078 0.530 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -2.517 1.051 -0.868 0.00 0.00 +0.059 C ATOM 9 C LIG 1 -2.075 2.484 -1.179 0.00 0.00 +0.020 C ATOM 10 C LIG 1 -1.747 3.085 0.177 0.00 0.00 +0.020 C ATOM 11 C LIG 1 -1.331 0.076 -0.940 0.00 0.00 +0.041 C BRANCH 7 12 ATOM 12 C LIG 1 -4.362 1.616 0.653 0.00 0.00 +0.120 C BRANCH 12 13 ATOM 13 C LIG 1 -5.424 0.646 0.171 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -6.419 1.069 -0.721 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -7.415 0.185 -1.144 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.429 -1.127 -0.674 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.449 -1.559 0.217 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.454 -0.677 0.640 0.00 0.00 +0.005 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 3 4 BRANCH 2 19 ATOM 19 C LIG 1 3.184 0.593 -0.208 0.00 0.00 +0.037 A ATOM 20 C LIG 1 4.018 0.891 -1.292 0.00 0.00 +0.025 A ATOM 21 C LIG 1 5.418 0.882 -1.129 0.00 0.00 +0.056 A ATOM 22 C LIG 1 5.956 0.596 0.141 0.00 0.00 +0.012 A ATOM 23 C LIG 1 5.118 0.319 1.226 0.00 0.00 +0.001 A ATOM 24 C LIG 1 3.733 0.323 1.053 0.00 0.00 +0.013 A BRANCH 21 25 ATOM 25 C LIG 1 6.325 1.212 -2.292 0.00 0.00 +0.417 C ATOM 26 F LIG 1 7.617 0.817 -2.098 0.00 0.00 -0.166 F ATOM 27 F LIG 1 6.381 2.548 -2.549 0.00 0.00 -0.166 F ATOM 28 F LIG 1 5.928 0.619 -3.457 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 2 19 BRANCH 3 29 ATOM 29 C LIG 1 1.196 -1.692 -0.365 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 2.227 -2.474 0.417 0.00 0.00 -0.030 A ATOM 31 C LIG 1 3.381 -2.954 -0.232 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.343 -3.688 0.470 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.152 -3.967 1.824 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.006 -3.505 2.480 0.00 0.00 +0.000 A ATOM 35 C LIG 1 2.045 -2.764 1.781 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 7