REMARK Name = BDB041864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.690 -1.558 -1.258 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.605 -1.717 -0.378 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.478 -0.922 -0.388 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.542 -1.600 0.407 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.040 -2.727 0.916 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.363 0.323 -1.184 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.751 0.768 -1.689 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.365 -2.687 0.597 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.665 -0.417 -2.089 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.450 -0.280 -3.034 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.359 0.038 -2.294 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.827 0.796 -2.339 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.791 0.593 -3.339 0.00 0.00 -0.033 A ATOM 14 C LIG 1 1.567 -0.393 -4.306 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.397 -1.148 -4.282 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.560 -0.933 -3.287 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.063 1.407 -3.341 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 3.981 0.925 -2.311 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 4.169 -0.062 -2.481 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 5.234 1.668 -2.337 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 6.111 1.177 -1.229 0.00 0.00 -0.005 C ATOM 22 C LIG 1 7.342 0.673 -1.415 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 8.232 0.179 -0.341 0.00 0.00 +0.332 C ATOM 24 O LIG 1 9.340 -0.271 -0.589 0.00 0.00 -0.246 OA BRANCH 23 25 ATOM 25 O LIG 1 7.653 0.300 0.874 0.00 0.00 -0.456 OA BRANCH 25 26 ATOM 26 C LIG 1 8.342 -0.138 2.072 0.00 0.00 +0.106 C ATOM 27 C LIG 1 9.629 0.663 2.300 0.00 0.00 +0.055 C ATOM 28 C LIG 1 8.607 -1.647 2.040 0.00 0.00 +0.055 C ATOM 29 C LIG 1 7.365 0.165 3.218 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -3.272 -3.477 1.356 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.587 -3.050 1.572 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -5.458 -3.829 2.338 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.014 -5.022 2.906 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.695 -5.433 2.724 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.819 -4.658 1.961 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -3.516 1.566 -0.712 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -4.505 1.357 -0.636 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.112 2.842 -0.381 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.063 3.337 -0.773 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.047 3.629 0.469 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.917 3.013 1.379 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -5.791 3.784 2.164 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -5.763 5.182 2.041 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -4.885 5.799 1.147 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -4.027 5.025 0.366 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -6.715 3.122 3.157 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -7.049 1.850 2.801 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.165 3.032 4.398 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -7.894 3.785 3.313 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -6.043 -2.387 -1.554 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -4.551 -2.669 -1.687 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 13