REMARK Name = BDB041245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.406 -1.157 0.001 0.00 0.00 -0.215 N ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.135 -1.995 1.550 0.00 0.00 +0.179 A ATOM 3 C LIG 1 -1.757 -1.162 0.502 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -2.601 -0.368 -0.186 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -3.885 -0.393 0.208 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -4.358 -1.129 1.230 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.471 -1.921 1.871 0.00 0.00 +0.162 A BRANCH 5 8 ATOM 8 C LIG 1 -4.816 0.478 -0.486 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -4.693 1.869 -0.469 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -5.569 2.667 -1.135 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -6.564 2.072 -1.801 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -6.776 0.758 -1.880 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -5.889 -0.013 -1.217 0.00 0.00 +0.229 A BRANCH 9 14 ATOM 14 C LIG 1 -3.575 2.573 0.282 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.541 2.549 1.795 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -3.869 3.824 1.080 0.00 0.00 +0.010 C ENDBRANCH 9 14 BRANCH 13 17 ATOM 17 O LIG 1 -6.031 -1.388 -1.299 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -7.180 -1.807 -2.027 0.00 0.00 +0.279 C ENDBRANCH 13 17 ENDBRANCH 5 8 BRANCH 2 20 ATOM 19 C LIG 1 -1.650 -3.721 3.106 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.189 -2.759 2.164 0.00 0.00 -0.490 OA ENDBRANCH 2 20 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.166 -2.276 -0.701 0.00 0.00 +0.175 C ATOM 22 N LIG 1 0.047 -3.241 -1.306 0.00 0.00 -0.174 NA ENDBRANCH 1 21 BRANCH 1 23 ATOM 23 C LIG 1 0.103 0.170 -0.435 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 1.615 0.248 -0.435 0.00 0.00 -0.029 A ATOM 25 C LIG 1 2.345 -0.073 0.719 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.740 0.006 0.723 0.00 0.00 +0.012 A ATOM 27 C LIG 1 4.431 0.406 -0.427 0.00 0.00 +0.017 A ATOM 28 C LIG 1 3.702 0.757 -1.568 0.00 0.00 +0.012 A ATOM 29 C LIG 1 2.307 0.674 -1.577 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.891 0.490 -0.452 0.00 0.00 +0.141 A ATOM 31 N LIG 1 6.757 -0.535 -0.136 0.00 0.00 -0.333 N ATOM 32 C LIG 1 6.404 -1.891 0.213 0.00 0.00 +0.150 C ATOM 33 C LIG 1 8.038 -0.073 -0.274 0.00 0.00 +0.119 A ATOM 34 C LIG 1 7.924 1.234 -0.711 0.00 0.00 +0.162 A ATOM 35 N LIG 1 6.579 1.554 -0.829 0.00 0.00 -0.224 NA BRANCH 34 36 ATOM 36 C LIG 1 9.014 2.213 -1.036 0.00 0.00 +0.436 C ATOM 37 F LIG 1 8.941 2.667 -2.315 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.991 3.303 -0.223 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.251 1.658 -0.897 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10