REMARK Name = BDB048428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.687 -2.890 -0.583 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.897 -2.135 0.280 0.00 0.00 +0.050 A ATOM 3 C LIG 1 0.502 -2.124 0.172 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.104 -2.915 -0.806 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.319 -3.684 -1.661 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.073 -3.671 -1.552 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.028 -2.776 -0.364 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.908 -3.452 -1.251 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.350 -3.079 -0.901 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -6.500 -1.980 -3.889 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.194 -1.313 -2.613 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.721 -1.718 -1.379 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.607 -0.623 -0.549 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.004 0.393 -1.294 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.385 0.037 -2.571 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.072 1.814 -0.948 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.490 2.269 0.256 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.545 3.622 0.618 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.184 4.536 -0.223 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.758 4.104 -1.421 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.703 2.749 -1.784 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 1.338 -1.291 1.123 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 0.901 0.110 1.158 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 1.327 0.807 2.398 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 2.825 0.987 2.596 0.00 0.00 -0.033 A ATOM 26 C LIG 1 3.466 2.170 2.173 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.854 2.318 2.294 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.606 1.288 2.856 0.00 0.00 +0.128 A ATOM 29 C LIG 1 4.981 0.137 3.347 0.00 0.00 +0.046 A ATOM 30 C LIG 1 3.595 -0.017 3.208 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 6.975 1.410 2.962 0.00 0.00 -0.456 OA BRANCH 31 32 ATOM 32 C LIG 1 7.682 1.211 1.780 0.00 0.00 +0.128 A ATOM 33 C LIG 1 7.389 0.197 0.851 0.00 0.00 +0.046 A ATOM 34 C LIG 1 8.177 0.037 -0.306 0.00 0.00 +0.004 A ATOM 35 C LIG 1 9.254 0.886 -0.537 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.557 1.889 0.398 0.00 0.00 +0.004 A ATOM 37 C LIG 1 8.776 2.045 1.559 0.00 0.00 +0.046 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.268 0.846 -0.070 0.00 0.00 +0.206 C BRANCH 38 39 ATOM 39 C LIG 1 0.398 2.085 -0.193 0.00 0.00 +0.319 C ATOM 40 O LIG 1 0.792 3.237 -0.042 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 -0.920 1.769 -0.436 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -1.069 0.803 -0.350 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 14