REMARK Name = BDB041131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.636 -0.804 1.867 0.00 0.00 +0.178 A ATOM 2 C LIG 1 -1.055 -1.247 0.607 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.997 -0.585 -0.099 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 -2.540 0.514 0.457 0.00 0.00 +0.169 A ATOM 5 N LIG 1 -2.231 0.992 1.675 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -1.275 0.322 2.347 0.00 0.00 +0.162 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.580 1.196 -0.297 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -4.749 0.552 -0.712 0.00 0.00 +0.062 A ATOM 9 N LIG 1 -5.708 1.204 -1.425 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 -5.500 2.494 -1.705 0.00 0.00 +0.225 A ATOM 11 N LIG 1 -4.427 3.206 -1.356 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -3.487 2.536 -0.653 0.00 0.00 +0.229 A BRANCH 8 13 ATOM 13 C LIG 1 -5.021 -0.910 -0.399 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -6.407 -1.352 0.026 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -5.289 -1.346 1.027 0.00 0.00 +0.010 C ENDBRANCH 8 13 BRANCH 12 16 ATOM 16 O LIG 1 -2.329 3.215 -0.314 0.00 0.00 -0.479 OA ATOM 17 C LIG 1 -2.418 4.625 -0.502 0.00 0.00 +0.279 C ENDBRANCH 12 16 ENDBRANCH 4 7 BRANCH 1 19 ATOM 18 C LIG 1 1.124 -0.741 3.452 0.00 0.00 +0.277 C ATOM 19 O LIG 1 0.341 -1.499 2.527 0.00 0.00 -0.490 OA ENDBRANCH 1 19 BRANCH 2 20 ATOM 20 N LIG 1 -0.464 -2.407 0.037 0.00 0.00 -0.315 N ATOM 21 C LIG 1 -1.085 -3.598 0.622 0.00 0.00 +0.131 C BRANCH 20 22 ATOM 22 C LIG 1 -0.396 -2.413 -1.432 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 0.926 -1.817 -1.958 0.00 0.00 +0.009 C ATOM 24 C LIG 1 0.997 -0.286 -1.837 0.00 0.00 +0.024 C ATOM 25 C LIG 1 2.426 0.226 -2.003 0.00 0.00 +0.108 C ATOM 26 N LIG 1 3.341 -0.365 -1.009 0.00 0.00 -0.301 N ATOM 27 C LIG 1 2.866 -1.589 -0.339 0.00 0.00 +0.108 C ATOM 28 C LIG 1 2.165 -2.495 -1.345 0.00 0.00 +0.024 C BRANCH 26 29 ATOM 29 C LIG 1 4.083 0.469 -0.225 0.00 0.00 +0.198 A ATOM 30 N LIG 1 4.940 1.419 -0.737 0.00 0.00 -0.321 N ATOM 31 C LIG 1 5.284 1.621 -2.125 0.00 0.00 +0.151 C ATOM 32 C LIG 1 5.519 2.082 0.312 0.00 0.00 +0.120 A ATOM 33 C LIG 1 5.034 1.469 1.454 0.00 0.00 +0.163 A ATOM 34 N LIG 1 4.162 0.455 1.089 0.00 0.00 -0.210 NA BRANCH 33 35 ATOM 35 C LIG 1 5.359 1.760 2.886 0.00 0.00 +0.436 C ATOM 36 F LIG 1 6.120 0.783 3.449 0.00 0.00 -0.164 F ATOM 37 F LIG 1 6.060 2.920 3.022 0.00 0.00 -0.164 F ATOM 38 F LIG 1 4.248 1.890 3.661 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 9