REMARK Name = BDB037411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.879 2.271 0.583 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.211 1.420 0.352 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.103 0.062 0.130 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.364 -0.337 -0.372 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.206 0.707 -0.426 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.160 -0.690 0.347 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.116 0.156 1.217 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.567 1.711 0.233 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.125 1.653 0.811 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.194 2.275 0.770 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.691 -1.087 -1.026 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.958 -2.449 -1.273 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.468 -2.869 -2.502 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.723 -1.931 -3.493 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.216 -2.333 -4.672 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.478 -0.582 -3.277 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.968 -0.159 -2.047 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.344 2.750 0.818 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.895 3.440 1.952 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.695 4.427 2.532 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.950 4.716 1.998 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.416 4.011 0.889 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.621 3.023 0.306 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.494 -0.341 1.235 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.216 0.337 1.007 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.816 -1.551 1.797 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.984 -2.289 2.312 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.252 -1.933 1.766 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.101 -1.524 0.728 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.450 -1.920 0.715 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.929 -2.740 1.749 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.081 -3.158 2.775 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.744 -2.760 2.780 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.349 -1.502 -0.425 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.672 -1.682 -0.167 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.092 -2.193 -1.566 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.210 -0.186 -0.745 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.249 3.855 -1.296 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.905 3.683 0.179 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.779 -1.704 -0.843 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.221 -1.804 -0.819 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.665 -1.346 -0.029 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.944 -2.042 -1.955 0.00 0.00 +0.241 C ATOM 44 O LIG 1 3.426 -2.468 -2.982 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 5.390 -1.740 -1.841 0.00 0.00 +0.025 C ATOM 46 C LIG 1 6.505 -1.865 -2.856 0.00 0.00 +0.046 C ATOM 47 C LIG 1 7.423 -1.271 -1.766 0.00 0.00 +0.047 C ATOM 48 C LIG 1 6.198 -1.242 -0.888 0.00 0.00 +0.045 C BRANCH 48 49 ATOM 49 C LIG 1 5.931 -0.800 0.487 0.00 0.00 +0.335 C ATOM 50 O LIG 1 4.910 -0.942 1.145 0.00 0.00 -0.245 OA BRANCH 49 51 ATOM 51 O LIG 1 7.061 -0.180 0.917 0.00 0.00 -0.465 OA ATOM 52 C LIG 1 6.960 0.352 2.239 0.00 0.00 +0.280 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11