REMARK Name = BDB041743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.700 -1.908 0.737 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.534 -2.096 -0.016 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.712 -1.085 -0.472 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.447 -1.739 -0.925 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.367 -3.061 -0.767 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.116 0.345 -0.412 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.080 0.567 0.767 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.955 -3.272 -0.500 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.093 -0.585 1.026 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.147 -0.344 1.633 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.149 1.186 -0.306 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.062 1.053 0.758 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.221 1.842 0.825 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.466 2.777 -0.188 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.564 2.933 -1.238 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.414 2.146 -1.296 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.222 1.646 1.935 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.245 0.710 1.536 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.953 -0.232 1.319 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.470 1.133 1.091 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.844 2.300 1.097 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.330 0.069 0.541 0.00 0.00 +0.026 C ATOM 23 C LIG 1 7.484 0.424 -0.334 0.00 0.00 +0.124 C ATOM 24 N LIG 1 7.933 -0.876 -0.877 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 9.376 -0.947 -1.040 0.00 0.00 +0.105 C ATOM 26 C LIG 1 7.402 -1.918 0.015 0.00 0.00 +0.112 C ATOM 27 C LIG 1 6.284 -1.253 0.743 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -1.549 -4.493 -0.923 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.885 -4.536 -1.344 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.437 -5.737 -1.796 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.655 -6.890 -1.849 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.315 -6.844 -1.466 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.757 -5.647 -1.015 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.788 1.856 0.770 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.933 2.281 1.675 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.568 2.274 -0.284 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.574 1.743 -1.388 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.429 3.458 -0.034 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.605 4.384 -1.070 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -5.410 5.519 -0.883 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -6.056 5.694 0.351 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.898 4.761 1.378 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.088 3.641 1.187 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -5.613 6.508 -2.004 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -4.549 6.583 -2.851 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.821 7.779 -1.559 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.690 6.202 -2.778 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -2.922 -3.047 2.923 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.402 -2.960 1.478 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 9