REMARK Name = BDB050554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.137 1.175 0.039 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.100 0.021 -0.310 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.368 0.147 0.193 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.630 0.959 0.748 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.754 -0.933 -1.007 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.436 -0.798 -0.106 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.781 -0.085 0.132 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.883 -0.760 -0.344 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -5.737 -1.515 -1.002 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.847 0.994 0.722 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.201 -0.164 -0.324 0.00 0.00 +0.139 C BRANCH 11 12 ATOM 12 C LIG 1 -7.521 0.462 -1.656 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -8.260 -0.240 -2.619 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -8.533 0.338 -3.860 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.065 1.618 -4.153 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.322 2.322 -3.206 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.049 1.746 -1.965 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.319 -2.096 0.709 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 -3.350 -1.877 2.228 0.00 0.00 +0.003 C BRANCH 19 20 ATOM 20 C LIG 1 -3.243 -3.209 2.978 0.00 0.00 +0.015 C BRANCH 20 21 ATOM 21 C LIG 1 -3.157 -3.048 4.498 0.00 0.00 +0.077 C BRANCH 21 22 ATOM 22 N LIG 1 -4.360 -2.468 5.082 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 -4.487 -1.514 4.747 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 -5.180 -2.989 4.776 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 25 C LIG 1 2.287 1.200 0.593 0.00 0.00 +0.234 C ATOM 26 N LIG 1 1.217 0.631 -0.054 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.363 -0.093 -0.752 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.167 2.143 1.375 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 3.639 0.514 0.328 0.00 0.00 +0.163 C BRANCH 29 31 ATOM 30 C LIG 1 5.109 2.307 -0.491 0.00 0.00 +0.213 C ATOM 31 N LIG 1 4.685 1.510 0.552 0.00 0.00 -0.304 N ATOM 32 H LIG 1 4.692 1.938 1.470 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 4.777 2.124 -1.657 0.00 0.00 -0.276 OA BRANCH 30 35 ATOM 34 C LIG 1 6.535 4.263 -1.197 0.00 0.00 +0.013 C ATOM 35 C LIG 1 6.025 3.426 -0.037 0.00 0.00 +0.092 C ENDBRANCH 30 35 ENDBRANCH 29 31 BRANCH 29 36 ATOM 36 C LIG 1 3.765 -0.687 1.278 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 5.031 -1.488 1.082 0.00 0.00 -0.045 A ATOM 38 C LIG 1 5.242 -2.218 -0.098 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.416 -2.967 -0.292 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.398 -2.990 0.722 0.00 0.00 -0.018 A ATOM 41 C LIG 1 8.570 -3.739 0.529 0.00 0.00 +0.008 A ATOM 42 C LIG 1 8.771 -4.457 -0.651 0.00 0.00 +0.001 A ATOM 43 C LIG 1 7.805 -4.434 -1.652 0.00 0.00 +0.001 A ATOM 44 C LIG 1 7.181 -2.261 1.901 0.00 0.00 +0.009 A ATOM 45 C LIG 1 6.634 -3.694 -1.474 0.00 0.00 +0.008 A ATOM 46 C LIG 1 6.011 -1.519 2.079 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.308 2.424 -0.868 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -0.225 2.073 -2.360 0.00 0.00 +0.010 C BRANCH 47 49 ATOM 49 C LIG 1 -1.602 3.196 -0.541 0.00 0.00 +0.002 C ATOM 50 C LIG 1 -1.651 4.585 -1.166 0.00 0.00 +0.004 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 18