REMARK Name = BDB043258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.204 0.236 -1.911 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.033 0.661 -1.073 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.163 -0.104 -1.207 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.215 -0.839 -1.905 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.018 1.692 -0.396 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.439 0.212 -0.541 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -4.311 1.040 -1.517 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.209 2.127 -0.886 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.388 3.315 -0.346 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.149 4.181 0.662 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.657 4.101 0.469 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.169 2.672 0.640 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.175 1.601 0.178 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.118 -1.113 -0.130 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -3.441 -1.649 1.139 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -3.482 -1.105 2.234 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.815 -2.833 0.863 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.080 -3.424 1.953 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -3.025 -4.277 2.793 0.00 0.00 +0.052 C ATOM 20 C LIG 1 -0.979 -4.277 1.338 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -4.092 -2.023 -1.245 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 -3.839 -2.891 -0.874 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.367 0.899 -1.297 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.276 1.909 -1.307 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.972 0.407 -0.145 0.00 0.00 +0.237 C ATOM 26 O LIG 1 1.735 -0.719 0.284 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.898 1.423 0.579 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 N LIG 1 3.520 0.905 1.788 0.00 0.00 -0.285 N ATOM 29 C LIG 1 3.694 1.683 2.978 0.00 0.00 +0.336 A ATOM 30 O LIG 1 3.338 2.832 3.175 0.00 0.00 -0.246 OA ATOM 31 N LIG 1 4.403 0.821 3.805 0.00 0.00 -0.252 N ATOM 32 C LIG 1 4.675 -0.375 3.182 0.00 0.00 +0.136 A ATOM 33 N LIG 1 5.393 -1.183 4.009 0.00 0.00 -0.345 N ATOM 34 H LIG 1 6.102 -1.790 3.626 0.00 0.00 +0.167 HD ATOM 35 C LIG 1 5.647 -0.407 5.133 0.00 0.00 +0.102 A ATOM 36 C LIG 1 5.029 0.788 5.016 0.00 0.00 +0.115 A ATOM 37 C LIG 1 4.167 -0.323 1.948 0.00 0.00 +0.136 A ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 3.907 2.146 -0.341 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 5.064 1.313 -0.841 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.928 0.492 -1.966 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.998 -0.288 -2.408 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.218 -0.248 -1.734 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.370 0.575 -0.622 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.299 1.351 -0.177 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.336 -1.277 -2.163 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 46 C LIG 1 1.752 -1.114 -4.274 0.00 0.00 +0.007 C ATOM 47 C LIG 1 1.626 -1.726 -2.881 0.00 0.00 -0.015 C ATOM 48 C LIG 1 1.658 -3.254 -2.976 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 16