REMARK Name = BDB064048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.099 1.173 -0.580 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.959 1.755 -1.488 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.715 1.681 -2.471 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.447 0.854 0.558 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.388 1.816 -1.196 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.994 0.489 -1.689 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.679 -0.217 -0.728 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.873 0.236 0.159 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.858 0.099 -2.846 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.555 -1.337 -1.069 0.00 0.00 +0.161 C BRANCH 10 11 ATOM 11 C LIG 1 -5.979 -0.737 -1.028 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -6.307 0.186 -0.281 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -6.896 -1.296 -1.867 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -7.813 -0.870 -1.903 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -6.628 -1.898 -2.636 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -4.354 -2.514 -0.080 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -5.354 -3.648 -0.335 0.00 0.00 +0.010 C BRANCH 16 18 ATOM 18 C LIG 1 -2.897 -3.032 -0.173 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.549 -4.109 0.845 0.00 0.00 +0.004 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -3.035 3.003 -1.924 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -4.561 3.073 -1.794 0.00 0.00 +0.023 C BRANCH 21 22 ATOM 22 C LIG 1 -5.052 3.351 -0.372 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 N LIG 1 -6.464 3.027 -0.300 0.00 0.00 -0.356 N ATOM 24 H LIG 1 -6.612 2.017 -0.221 0.00 0.00 +0.162 HD BRANCH 23 25 ATOM 25 C LIG 1 -7.405 3.780 0.305 0.00 0.00 +0.188 C ATOM 26 N LIG 1 -8.466 3.300 0.850 0.00 0.00 -0.269 NA ATOM 27 H LIG 1 -8.440 2.282 0.771 0.00 0.00 +0.190 HD BRANCH 25 28 ATOM 28 N LIG 1 -7.218 5.110 0.277 0.00 0.00 -0.370 N ATOM 29 H LIG 1 -8.071 5.579 0.573 0.00 0.00 +0.159 HD ATOM 30 H LIG 1 -6.920 5.438 -0.633 0.00 0.00 +0.159 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.341 0.955 -1.082 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 2.167 0.607 0.066 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.676 0.248 0.881 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.512 0.868 0.121 0.00 0.00 +0.234 C ATOM 35 O LIG 1 4.119 1.397 -0.806 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 4.201 0.466 1.446 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N LIG 1 5.643 0.583 1.247 0.00 0.00 -0.302 N ATOM 38 H LIG 1 5.952 1.474 0.866 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 6.407 -0.513 0.898 0.00 0.00 +0.231 C ATOM 40 O LIG 1 5.988 -1.670 0.907 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 7.825 -0.152 0.442 0.00 0.00 +0.200 C BRANCH 41 42 ATOM 42 N LIG 1 8.717 -1.276 0.654 0.00 0.00 -0.307 N ATOM 43 H LIG 1 8.425 -2.149 0.227 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 9.453 -1.366 1.813 0.00 0.00 +0.210 C ATOM 45 O LIG 1 9.533 -0.465 2.641 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 10.156 -2.688 1.992 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 3.704 1.320 2.636 0.00 0.00 +0.012 C ATOM 48 C LIG 1 4.255 0.781 3.960 0.00 0.00 +0.009 C ATOM 49 C LIG 1 4.041 2.808 2.499 0.00 0.00 +0.009 C ENDBRANCH 36 47 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 50 ATOM 50 C LIG 1 1.432 -0.078 -2.217 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 0.713 -1.418 -1.998 0.00 0.00 +0.002 C BRANCH 51 53 ATOM 52 C LIG 1 2.688 -2.727 -1.048 0.00 0.00 +0.004 C ATOM 53 C LIG 1 1.237 -2.308 -0.871 0.00 0.00 -0.003 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 31 50 ENDBRANCH 1 31 TORSDOF 22