REMARK Name = BDB044322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.746 -1.582 1.152 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.124 -1.125 1.282 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.724 -1.225 0.467 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.562 -0.386 2.354 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.907 -0.273 3.389 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.966 0.219 2.200 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -5.077 0.863 0.894 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -4.347 0.763 0.200 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -6.043 1.773 0.606 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -6.949 2.090 1.358 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.830 2.246 -0.640 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.730 3.219 -1.226 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -6.737 4.527 -0.428 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -8.139 2.641 -1.391 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -6.147 3.497 -2.620 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -6.074 -0.813 2.493 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -6.243 -1.909 1.463 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.599 -3.143 1.625 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.715 -4.138 0.654 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.494 -3.919 -0.479 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.155 -2.704 -0.643 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.030 -1.704 0.322 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 0.176 -0.598 -0.020 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.602 -0.599 0.901 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.178 -0.873 -0.087 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.872 -0.606 -1.067 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 0.855 0.198 -1.056 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 2.372 -0.138 -1.027 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 O LIG 1 2.506 -1.567 -1.240 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 1.709 -1.976 -0.853 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.221 0.563 -2.119 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 O LIG 1 2.646 0.229 -3.391 0.00 0.00 -0.388 OA ATOM 33 H LIG 1 2.582 -0.747 -3.406 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 4.710 0.124 -2.101 0.00 0.00 +0.108 C BRANCH 34 37 ATOM 35 N LIG 1 6.458 -0.277 -0.444 0.00 0.00 -0.315 N ATOM 36 H LIG 1 6.619 -1.123 -0.978 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.335 0.464 -0.748 0.00 0.00 +0.219 C ATOM 38 O LIG 1 4.892 1.338 -0.009 0.00 0.00 -0.275 OA BRANCH 35 39 ATOM 39 C LIG 1 7.092 -0.159 0.855 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 8.510 -0.748 0.862 0.00 0.00 +0.003 C ATOM 41 C LIG 1 9.456 0.080 -0.013 0.00 0.00 +0.009 C BRANCH 40 43 ATOM 42 C LIG 1 9.227 0.381 3.080 0.00 0.00 +0.004 C ATOM 43 C LIG 1 9.052 -0.912 2.295 0.00 0.00 +0.001 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 44 ATOM 44 C LIG 1 5.608 0.715 -3.231 0.00 0.00 -0.003 C ATOM 45 C LIG 1 5.434 -0.016 -4.567 0.00 0.00 +0.008 C ATOM 46 C LIG 1 5.424 2.222 -3.432 0.00 0.00 +0.008 C ENDBRANCH 34 44 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 47 ATOM 47 C LIG 1 0.456 1.692 -1.024 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 0.596 2.548 0.255 0.00 0.00 -0.015 C ATOM 49 C LIG 1 -0.348 2.140 1.385 0.00 0.00 +0.007 C ATOM 50 C LIG 1 2.020 2.679 0.775 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 27 47 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 51 ATOM 51 C LIG 1 -1.625 -3.095 0.954 0.00 0.00 +0.088 C BRANCH 51 52 ATOM 52 C LIG 1 -1.951 -3.908 2.163 0.00 0.00 +0.061 A ATOM 53 N LIG 1 -2.482 -5.172 2.017 0.00 0.00 -0.241 NA ATOM 54 C LIG 1 -2.662 -5.626 3.235 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -2.265 -4.715 4.170 0.00 0.00 -0.351 N ATOM 56 H LIG 1 -2.312 -4.833 5.173 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -1.794 -3.619 3.502 0.00 0.00 +0.107 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 23