REMARK Name = BDB011100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.094 0.652 -1.107 0.00 0.00 +0.151 A ATOM 2 C LIG 1 0.760 1.039 -1.034 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.347 2.199 -1.664 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.976 2.443 -1.449 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.399 1.469 -0.666 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.149 2.994 -2.387 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.414 2.552 -2.423 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.385 0.548 -0.448 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.913 1.444 -1.828 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.761 1.360 -0.146 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.017 1.441 1.230 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -4.324 1.320 1.724 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -4.585 1.375 3.200 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.374 1.102 0.825 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -5.129 1.042 -0.547 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.829 1.179 -1.032 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 2.594 -0.490 -0.450 0.00 0.00 -0.316 N ATOM 18 C LIG 1 2.840 -1.526 -1.466 0.00 0.00 +0.130 C BRANCH 17 19 ATOM 19 C LIG 1 3.827 -0.178 0.318 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 C LIG 1 3.541 0.681 1.569 0.00 0.00 +0.003 C ATOM 21 C LIG 1 2.736 -0.101 2.612 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 5.846 0.215 2.660 0.00 0.00 +0.004 C ATOM 23 C LIG 1 4.842 1.251 2.173 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 C LIG 1 3.411 3.368 -3.204 0.00 0.00 +0.375 C ATOM 25 O LIG 1 4.599 3.126 -3.343 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 2.876 4.465 -3.787 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 3.628 4.887 -4.247 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 7 24 BRANCH 8 28 ATOM 28 C LIG 1 -0.529 -0.717 0.262 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -1.487 -1.668 -0.421 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -2.559 -2.218 0.296 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.453 -3.096 -0.321 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.293 -3.448 -1.668 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -2.208 -2.918 -2.380 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.315 -2.038 -1.763 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -4.249 -4.410 -2.329 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -4.380 -4.201 -3.669 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.511 -4.346 -1.819 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.856 -5.706 -2.190 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10