REMARK Name = BDB037460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.448 -2.103 1.103 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.725 -1.445 0.716 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.778 -0.162 0.212 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.144 0.202 0.264 0.00 0.00 +0.087 A ATOM 5 N LIG 1 -2.898 -0.827 0.684 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.436 0.616 -0.147 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.645 0.100 0.654 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.045 -1.891 0.690 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.666 -1.436 0.885 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.755 -2.020 0.983 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.548 0.515 -1.667 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.473 1.700 -2.426 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.587 1.669 -3.817 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.782 0.456 -4.461 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.893 0.425 -5.795 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.871 -0.727 -3.739 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.759 -0.699 -2.347 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.578 -3.191 0.470 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.902 -3.463 0.844 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.454 -4.723 0.600 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.697 -5.705 -0.036 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.393 -5.429 -0.443 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.834 -4.172 -0.201 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.952 0.493 0.114 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.673 -0.222 0.163 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.321 1.812 -0.004 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.567 2.743 0.253 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.716 2.071 -0.450 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.411 1.171 -1.269 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.728 1.448 -1.677 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.327 2.651 -1.270 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.631 3.556 -0.468 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.327 3.269 -0.062 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.468 0.490 -2.579 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.085 -0.805 -2.405 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.273 0.765 -3.897 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.816 0.508 -2.385 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.839 -3.068 3.350 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.513 -3.340 1.884 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.766 1.538 -0.030 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 -3.084 2.250 1.244 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 -2.126 2.735 2.046 0.00 0.00 +0.169 C ATOM 43 N LIG 1 -1.289 3.134 2.738 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -4.478 2.015 1.718 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 -5.388 3.126 1.206 0.00 0.00 +0.047 C BRANCH 45 46 ATOM 46 C LIG 1 -6.817 2.933 1.689 0.00 0.00 +0.157 C BRANCH 46 47 ATOM 47 O LIG 1 -7.625 3.976 1.160 0.00 0.00 -0.395 OA ATOM 48 H LIG 1 -8.526 3.846 1.503 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13