REMARK Name = BDB037459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.533 2.129 -1.104 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.203 1.012 -0.667 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.114 0.232 0.436 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.857 -0.809 0.446 0.00 0.00 +0.087 A ATOM 5 N LIG 1 1.572 -0.791 -0.688 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.228 0.605 1.359 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.259 1.513 0.655 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.370 0.451 -1.194 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.664 2.512 -0.357 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.305 3.531 -0.638 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.838 -0.657 1.956 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.090 -0.697 3.339 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.691 -1.815 3.923 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.050 -2.898 3.131 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.635 -3.968 3.693 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.820 -2.886 1.764 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.221 -1.770 1.176 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.393 1.003 -2.007 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.096 0.170 -2.889 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.107 0.702 -3.691 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.441 2.052 -3.591 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.780 2.869 -2.674 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.766 2.342 -1.872 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.297 0.810 -0.115 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.048 0.442 -1.024 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.541 0.550 0.416 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.877 0.859 1.552 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.472 -0.203 -0.462 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.354 -1.120 0.129 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.235 -1.874 -0.666 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.235 -1.673 -2.057 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.373 -0.742 -2.642 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.492 -0.006 -1.846 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.193 -2.856 -0.035 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.397 -2.291 0.263 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.469 -3.920 -0.846 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.725 -3.388 1.128 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.019 4.272 -2.316 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.370 2.801 -2.400 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.152 -1.863 1.479 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 2.465 -1.547 2.131 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 2.520 -0.802 3.246 0.00 0.00 +0.169 C ATOM 43 N LIG 1 2.563 -0.145 4.196 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 3.572 -2.427 1.651 0.00 0.00 +0.118 C BRANCH 44 45 ATOM 45 C LIG 1 4.939 -1.739 1.697 0.00 0.00 +0.035 C BRANCH 45 46 ATOM 46 C LIG 1 5.039 -0.578 0.699 0.00 0.00 +0.085 C BRANCH 46 47 ATOM 47 N LIG 1 6.397 0.005 0.647 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 6.504 0.899 -0.510 0.00 0.00 +0.104 C ATOM 49 C LIG 1 6.715 0.751 1.869 0.00 0.00 +0.104 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13