REMARK Name = BDB044429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.728 -2.022 0.615 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.761 -2.516 -0.272 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.017 -0.839 0.617 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.170 0.057 1.446 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.998 -0.712 -0.535 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.078 0.179 -0.115 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.818 0.879 0.572 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.235 0.313 -0.845 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.419 -0.340 -1.873 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.212 1.415 -0.359 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.427 1.367 -1.172 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.431 1.835 -2.067 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.373 0.397 -1.057 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.428 -0.438 -0.168 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.235 0.513 -2.094 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.358 -0.396 -2.223 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.895 -1.849 -2.378 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.339 -0.229 -1.056 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.061 0.033 -3.521 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.457 1.401 1.163 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.275 2.580 1.643 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.644 2.438 1.903 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.401 3.529 2.333 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.796 4.773 2.509 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.434 4.925 2.252 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.676 3.836 1.821 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.286 -0.268 -1.829 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -0.104 1.212 -1.970 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.450 1.891 -3.112 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.857 1.492 -3.947 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.153 3.210 -2.917 0.00 0.00 +0.196 A ATOM 32 N LIG 1 0.348 3.419 -1.721 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.381 2.186 -1.124 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.917 -2.266 1.445 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 2.527 -3.636 1.036 0.00 0.00 +0.213 C BRANCH 35 36 ATOM 36 C LIG 1 3.937 -3.901 1.589 0.00 0.00 +0.349 C ATOM 37 F LIG 1 3.854 -4.169 2.924 0.00 0.00 -0.192 F ATOM 38 F LIG 1 4.366 -5.074 1.016 0.00 0.00 -0.192 F BRANCH 36 41 ATOM 39 N LIG 1 5.209 -2.577 -0.070 0.00 0.00 -0.299 N ATOM 40 H LIG 1 4.510 -2.933 -0.724 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.911 -2.748 1.274 0.00 0.00 +0.286 C ATOM 42 O LIG 1 5.372 -2.008 2.143 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 5.902 -1.368 -0.529 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 4.765 -0.378 -0.861 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.014 0.927 -0.526 0.00 0.00 -0.308 N ATOM 46 H LIG 1 5.765 1.157 0.119 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.716 -0.742 -1.397 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.973 1.929 -0.609 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 4.423 3.249 -0.021 0.00 0.00 +0.058 A ATOM 50 N LIG 1 5.594 3.265 0.679 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 5.956 4.436 1.250 0.00 0.00 +0.111 A ATOM 52 C LIG 1 5.216 5.601 1.156 0.00 0.00 +0.020 A ATOM 53 C LIG 1 4.027 5.568 0.437 0.00 0.00 +0.003 A ATOM 54 C LIG 1 3.619 4.378 -0.160 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.786 -1.665 -1.766 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.455 -0.387 -2.291 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 8.693 -3.180 -2.606 0.00 0.00 +0.004 C ATOM 58 C LIG 1 7.844 -2.741 -1.420 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 35 36 BRANCH 35 59 ATOM 59 O LIG 1 2.512 -3.751 -0.416 0.00 0.00 -0.383 OA ATOM 60 H LIG 1 2.765 -4.676 -0.616 0.00 0.00 +0.210 HD ENDBRANCH 35 59 ENDBRANCH 34 35 BRANCH 34 61 ATOM 61 C LIG 1 1.681 -2.126 2.967 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 0.842 -3.217 3.668 0.00 0.00 -0.015 C ATOM 63 C LIG 1 0.825 -2.950 5.177 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -0.594 -3.305 3.153 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 23