REMARK Name = BDB050457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.743 -1.260 1.248 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.570 -2.591 0.816 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.596 -3.515 1.012 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.754 -3.144 1.699 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.925 -1.832 2.161 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.902 -0.895 1.934 0.00 0.00 +0.030 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.442 0.953 1.277 0.00 0.00 +0.222 C ATOM 8 N LIG 1 0.331 -0.386 0.977 0.00 0.00 -0.284 N ATOM 9 H LIG 1 1.106 -0.868 0.528 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -0.442 1.651 1.768 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 4.242 1.577 -1.788 0.00 0.00 +0.403 C ATOM 12 N LIG 1 3.553 1.415 -0.613 0.00 0.00 -0.267 N ATOM 13 C LIG 1 2.109 1.537 -0.547 0.00 0.00 +0.124 C ATOM 14 C LIG 1 1.791 1.569 0.944 0.00 0.00 +0.094 C ATOM 15 C LIG 1 2.987 0.867 1.594 0.00 0.00 +0.033 C ATOM 16 C LIG 1 4.150 1.260 0.699 0.00 0.00 +0.112 C ATOM 17 O LIG 1 3.695 1.774 -2.865 0.00 0.00 -0.226 OA BRANCH 11 18 ATOM 18 O LIG 1 5.582 1.492 -1.594 0.00 0.00 -0.445 OA BRANCH 18 20 ATOM 19 C LIG 1 6.284 0.588 -3.783 0.00 0.00 +0.055 C ATOM 20 C LIG 1 6.507 1.651 -2.701 0.00 0.00 +0.107 C ATOM 21 C LIG 1 7.897 1.431 -2.079 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.442 3.071 -3.273 0.00 0.00 +0.055 C ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 2 23 ATOM 23 N LIG 1 0.538 -2.919 -0.013 0.00 0.00 -0.357 N ATOM 24 H LIG 1 0.304 -2.683 -0.979 0.00 0.00 +0.142 HD ATOM 25 H LIG 1 0.727 -3.919 0.024 0.00 0.00 +0.142 HD ENDBRANCH 2 23 BRANCH 5 26 ATOM 26 C LIG 1 -4.172 -1.427 2.922 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 N LIG 1 -5.414 -1.639 2.175 0.00 0.00 -0.289 N ATOM 28 C LIG 1 -5.841 -0.720 1.167 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -7.019 -0.976 0.453 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -7.476 -0.108 -0.549 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -6.752 1.041 -0.850 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.582 1.319 -0.150 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.798 -2.184 0.766 0.00 0.00 +0.262 A ATOM 34 O LIG 1 -8.827 -2.470 0.164 0.00 0.00 -0.267 OA ATOM 35 N LIG 1 -7.305 -2.970 1.769 0.00 0.00 -0.274 N ATOM 36 H LIG 1 -7.824 -3.807 1.989 0.00 0.00 +0.173 HD ATOM 37 C LIG 1 -5.131 0.447 0.850 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -6.150 -2.778 2.470 0.00 0.00 +0.330 A ATOM 39 O LIG 1 -5.819 -3.614 3.311 0.00 0.00 -0.246 OA ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7