REMARK Name = BDB040930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.410 -1.338 -1.967 0.00 0.00 +0.000 N ATOM 2 C LIG 1 0.400 -0.557 -1.392 0.00 0.00 +0.000 A ATOM 3 C LIG 1 0.158 -0.435 -0.032 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.866 0.547 0.069 0.00 0.00 +0.000 A ATOM 5 N LIG 1 -1.116 1.081 -1.137 0.00 0.00 +0.000 NA ATOM 6 C LIG 1 0.877 -1.307 0.943 0.00 0.00 +0.000 C ATOM 7 C LIG 1 2.235 -1.771 0.377 0.00 0.00 +0.000 C ATOM 8 N LIG 1 -0.610 0.178 -2.011 0.00 0.00 +0.000 N ATOM 9 C LIG 1 2.165 -2.169 -1.115 0.00 0.00 +0.000 C ATOM 10 O LIG 1 2.900 -3.054 -1.563 0.00 0.00 +0.000 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.983 -0.620 2.296 0.00 0.00 +0.000 A ATOM 12 C LIG 1 0.612 -1.337 3.450 0.00 0.00 +0.000 A ATOM 13 C LIG 1 0.712 -0.757 4.716 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.192 0.539 4.842 0.00 0.00 +0.000 A ATOM 15 F LIG 1 1.285 1.095 6.057 0.00 0.00 +0.000 F ATOM 16 C LIG 1 1.577 1.267 3.725 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.479 0.689 2.458 0.00 0.00 +0.000 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.289 -0.026 -3.245 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.315 -1.286 -3.859 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.027 -1.471 -5.046 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.732 -0.410 -5.613 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.740 0.836 -4.988 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.031 1.027 -3.800 0.00 0.00 +0.000 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.306 -0.760 0.437 0.00 0.00 +0.000 N ATOM 25 H LIG 1 3.229 0.017 -0.206 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 4.552 -1.079 0.934 0.00 0.00 +0.000 C ATOM 27 O LIG 1 4.811 -2.138 1.491 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 5.617 -0.059 0.738 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.333 1.313 0.704 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.364 2.250 0.514 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.684 1.792 0.380 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.970 0.427 0.429 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.940 -0.495 0.611 0.00 0.00 +0.000 A BRANCH 30 34 ATOM 34 C LIG 1 6.055 3.727 0.500 0.00 0.00 +0.000 C ATOM 35 F LIG 1 4.845 4.001 -0.064 0.00 0.00 +0.000 F ATOM 36 F LIG 1 6.965 4.463 -0.196 0.00 0.00 +0.000 F ATOM 37 F LIG 1 6.013 4.259 1.751 0.00 0.00 +0.000 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 3.199 -0.547 -3.489 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.857 -1.262 -3.361 0.00 0.00 +0.000 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.633 1.040 1.270 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 O LIG 1 -3.048 1.147 1.058 0.00 0.00 +0.000 OA BRANCH 41 42 ATOM 42 SI LIG 1 -4.026 -0.212 1.121 0.00 0.00 +0.000 Si ATOM 43 C LIG 1 -3.764 -1.377 -0.326 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.845 -1.150 2.737 0.00 0.00 +0.000 C BRANCH 42 45 ATOM 45 C LIG 1 -6.003 0.447 1.016 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.279 1.361 2.228 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -6.182 1.241 -0.295 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -6.951 -0.767 1.037 0.00 0.00 +0.000 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10