REMARK Name = BDB043257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 -0.509 -0.735 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.376 0.294 0.173 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.648 -0.227 0.276 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.886 -1.047 -0.273 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.016 1.314 0.757 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.707 0.415 1.069 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -4.424 1.434 0.145 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.459 2.362 0.819 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.346 3.790 0.241 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.587 4.617 0.552 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.834 4.024 -0.105 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.715 2.524 -0.381 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.902 1.817 0.699 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.640 -0.630 1.725 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -3.840 -1.676 2.511 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -3.773 -1.683 3.736 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -3.255 -2.581 1.677 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.471 -3.613 2.307 0.00 0.00 +0.170 C ATOM 19 C LIG 1 -1.087 -3.079 2.654 0.00 0.00 +0.052 C ATOM 20 C LIG 1 -2.367 -4.756 1.306 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -5.549 -0.002 2.642 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 -5.130 -0.044 3.528 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 0.936 -0.038 -0.517 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.027 0.787 0.074 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.026 -0.867 -0.691 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.919 -1.986 -1.191 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.376 -0.231 -0.287 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 N LIG 1 4.322 -1.267 0.118 0.00 0.00 -0.272 N ATOM 29 C LIG 1 4.360 -1.764 1.418 0.00 0.00 +0.306 C ATOM 30 O LIG 1 3.796 -1.281 2.387 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 5.207 -2.881 1.428 0.00 0.00 -0.281 N ATOM 32 C LIG 1 5.825 -3.047 0.127 0.00 0.00 +0.095 C ATOM 33 C LIG 1 7.286 -2.707 0.407 0.00 0.00 +0.025 C ATOM 34 C LIG 1 7.484 -3.323 1.794 0.00 0.00 +0.021 C ATOM 35 C LIG 1 6.161 -3.036 2.507 0.00 0.00 +0.110 C ATOM 36 C LIG 1 5.066 -2.109 -0.798 0.00 0.00 +0.132 C ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.862 0.663 -1.443 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 5.177 1.389 -1.239 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.575 1.889 0.008 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.784 2.576 0.146 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.602 2.784 -0.960 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.212 2.309 -2.210 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.004 1.624 -2.351 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.848 -0.481 -2.214 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 45 C LIG 1 0.132 1.787 -2.913 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -1.115 0.908 -2.836 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -1.698 0.728 -4.242 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 1 44 TORSDOF 16