REMARK Name = BDB050905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.438 3.285 0.520 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.532 2.365 0.212 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.723 1.668 0.937 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.632 2.745 -0.531 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.794 3.883 -0.964 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.704 1.647 -0.678 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N LIG 1 -4.080 0.326 -0.781 0.00 0.00 -0.298 N ATOM 8 H LIG 1 -3.070 0.278 -0.671 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.780 -0.787 -1.209 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -5.969 -0.733 -1.502 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.000 -2.069 -1.301 0.00 0.00 +0.126 A ATOM 12 N LIG 1 -4.431 -2.953 -2.235 0.00 0.00 -0.242 NA ATOM 13 C LIG 1 -3.784 -4.124 -2.356 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -2.676 -4.461 -1.547 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.029 -5.699 -1.706 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -2.479 -6.609 -2.661 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.576 -6.288 -3.453 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.257 -3.535 -0.584 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -4.214 -5.055 -3.290 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.929 -2.326 -0.449 0.00 0.00 +0.033 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -5.749 1.750 0.435 0.00 0.00 +0.127 C BRANCH 21 22 ATOM 22 C LIG 1 -5.228 1.395 1.808 0.00 0.00 +0.213 C ATOM 23 O LIG 1 -4.059 1.133 2.075 0.00 0.00 -0.276 OA ATOM 24 N LIG 1 -6.175 1.405 2.792 0.00 0.00 -0.329 N ATOM 25 H LIG 1 -5.884 1.115 3.716 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.161 1.371 2.578 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.074 2.548 0.376 0.00 0.00 +0.135 C BRANCH 27 28 ATOM 28 O LIG 1 0.032 1.530 1.367 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -0.033 0.652 0.935 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 0.141 2.011 -1.053 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 1.461 1.262 -1.374 0.00 0.00 +0.080 C BRANCH 31 34 ATOM 32 N LIG 1 2.428 -0.997 -1.347 0.00 0.00 -0.304 N ATOM 33 H LIG 1 3.207 -0.535 -1.806 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 1.426 -0.186 -0.861 0.00 0.00 +0.217 C ATOM 35 O LIG 1 0.556 -0.596 -0.092 0.00 0.00 -0.275 OA BRANCH 32 36 ATOM 36 C LIG 1 2.815 -2.213 -0.634 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 4.136 -1.888 0.094 0.00 0.00 +0.234 C ATOM 38 N LIG 1 4.411 -2.667 1.189 0.00 0.00 -0.308 N ATOM 39 H LIG 1 3.800 -3.424 1.463 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 4.897 -1.009 -0.314 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 5.593 -2.448 2.001 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 6.660 -3.486 1.748 0.00 0.00 +0.058 A ATOM 43 N LIG 1 6.767 -4.501 2.645 0.00 0.00 -0.258 NA ATOM 44 C LIG 1 7.734 -5.420 2.428 0.00 0.00 +0.111 A ATOM 45 C LIG 1 8.600 -5.389 1.350 0.00 0.00 +0.020 A ATOM 46 C LIG 1 8.464 -4.357 0.428 0.00 0.00 +0.003 A ATOM 47 C LIG 1 7.482 -3.390 0.626 0.00 0.00 +0.025 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 2.965 -3.443 -1.560 0.00 0.00 +0.015 C ATOM 49 C LIG 1 1.589 -3.878 -2.077 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 4.266 -4.475 -3.515 0.00 0.00 +0.004 C ATOM 51 C LIG 1 3.954 -3.210 -2.723 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 36 48 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 52 ATOM 52 C LIG 1 2.790 1.997 -1.042 0.00 0.00 -0.005 C ATOM 53 C LIG 1 2.808 3.436 -1.571 0.00 0.00 +0.008 C ATOM 54 C LIG 1 3.212 1.963 0.430 0.00 0.00 +0.008 C ENDBRANCH 31 52 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 1 55 ATOM 55 C LIG 1 -1.595 3.861 1.948 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -2.741 4.877 2.126 0.00 0.00 -0.009 C ATOM 57 C LIG 1 -2.449 6.213 1.429 0.00 0.00 +0.003 C ATOM 58 C LIG 1 -3.596 7.217 1.567 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -4.519 6.942 2.752 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -3.749 6.402 3.946 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -3.012 5.100 3.629 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 20