REMARK Name = BDB010249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.576 -1.006 1.426 0.00 0.00 +0.133 A ATOM 2 N LIG 1 0.631 -0.440 0.583 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.619 -0.826 1.034 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.351 -1.595 2.152 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.285 -2.197 2.899 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.522 -1.996 2.430 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.878 -1.273 1.341 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.937 -0.644 0.616 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.986 -1.678 2.397 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.569 0.491 1.555 0.00 0.00 +0.036 C ATOM 11 C LIG 1 3.088 -0.938 1.248 0.00 0.00 +0.136 C BRANCH 11 12 ATOM 12 N LIG 1 3.561 -1.428 -0.083 0.00 0.00 -0.323 N ATOM 13 C LIG 1 3.175 -2.825 -0.365 0.00 0.00 +0.130 C BRANCH 12 14 ATOM 14 C LIG 1 4.956 -1.293 -0.292 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.388 -0.555 -1.402 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.750 -0.389 -1.666 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.697 -0.965 -0.823 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.284 -1.709 0.280 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.921 -1.874 0.543 0.00 0.00 +0.023 A ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.628 -2.643 3.222 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.506 -3.373 4.192 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.868 -2.342 2.769 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -5.461 -2.829 3.376 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.271 0.135 -0.480 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.758 1.011 -0.462 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.662 0.342 -0.906 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.486 1.087 0.140 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.318 -0.929 -1.459 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.602 -0.731 -2.319 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.051 -2.125 -1.840 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.177 -1.896 -0.591 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.899 0.321 -0.632 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.562 1.796 -0.530 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.566 2.507 0.679 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.258 3.871 0.707 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.056 4.559 -0.473 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.035 3.858 -1.686 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.274 2.495 -1.714 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.365 6.036 -0.446 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.895 6.451 0.738 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.742 6.801 -0.651 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.260 6.408 -1.404 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11