REMARK Name = BDB043810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.070 -0.173 -0.826 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.263 0.151 0.090 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.204 0.558 -0.704 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.084 1.562 -0.766 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.379 -0.995 0.519 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.305 1.268 0.354 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.193 -0.020 1.466 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.203 0.913 1.453 0.00 0.00 -0.269 N ATOM 9 H LIG 1 3.998 1.280 2.372 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.815 -0.261 2.491 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.393 -0.605 0.264 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 6.333 -2.011 -1.387 0.00 0.00 +0.055 C ATOM 13 C LIG 1 6.413 -1.622 0.096 0.00 0.00 +0.107 C ATOM 14 C LIG 1 6.105 -2.861 0.945 0.00 0.00 +0.055 C ATOM 15 C LIG 1 7.814 -1.066 0.374 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.991 1.721 -0.949 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.761 3.012 -0.792 0.00 0.00 -0.045 A ATOM 18 C LIG 1 4.103 4.248 -0.871 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.814 5.439 -0.714 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.187 5.406 -0.475 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.848 4.183 -0.389 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.139 2.991 -0.543 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.997 0.288 0.323 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.298 -0.151 0.224 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.632 -0.561 -0.643 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.614 1.036 1.222 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.355 0.242 1.156 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -4.550 -0.744 1.038 0.00 0.00 +0.175 C BRANCH 28 29 ATOM 29 C LIG 1 -4.285 -2.036 1.834 0.00 0.00 +0.208 C ATOM 30 O LIG 1 -4.336 -1.778 3.242 0.00 0.00 -0.458 OA ATOM 31 C LIG 1 -4.846 -2.868 3.893 0.00 0.00 +0.313 C ATOM 32 O LIG 1 -4.934 -2.951 5.106 0.00 0.00 -0.250 OA ATOM 33 C LIG 1 -5.258 -3.929 2.894 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -6.616 -4.531 3.249 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -4.183 -5.015 2.830 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -5.336 -3.109 1.612 0.00 0.00 +0.065 C ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 O LIG 1 -4.751 -1.086 -0.343 0.00 0.00 -0.386 OA ATOM 38 H LIG 1 -5.715 -1.133 -0.488 0.00 0.00 +0.210 HD ENDBRANCH 28 37 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.745 1.733 0.999 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -3.949 2.309 -0.421 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -5.242 1.819 -1.100 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -5.895 2.849 -2.026 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.855 3.699 -2.737 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -3.995 4.484 -1.748 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.928 3.848 -0.358 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.013 -1.708 -0.915 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.819 -2.201 -2.048 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.149 -2.511 -1.899 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.687 -2.405 -1.044 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.608 -2.934 -3.112 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.661 -2.912 -4.022 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.547 -2.447 -3.374 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16