REMARK Name = BDB010504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 2.618 0.557 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.400 1.528 -0.031 0.00 0.00 -0.319 N ATOM 3 C LIG 1 1.558 1.274 0.678 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.573 2.264 1.652 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.548 2.429 2.557 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 3.529 1.542 2.405 0.00 0.00 +0.242 A ATOM 7 N LIG 1 3.617 0.536 1.494 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.610 0.359 0.613 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.479 3.069 1.574 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.716 2.807 0.624 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -1.480 3.217 0.105 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -1.452 4.250 -0.843 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -2.641 4.830 -1.310 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -2.595 5.958 -2.298 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.865 4.386 -0.796 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -3.905 3.371 0.161 0.00 0.00 +0.046 A BRANCH 10 18 ATOM 17 C LIG 1 -2.816 2.319 2.862 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -2.790 1.784 1.536 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 4.707 1.623 3.341 0.00 0.00 +0.375 C ATOM 20 O LIG 1 4.858 2.414 4.255 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 5.623 0.659 3.031 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 5.296 0.145 2.256 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.673 -0.684 -0.296 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.765 -1.033 -0.570 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.671 -1.743 -0.117 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.835 -2.445 -1.467 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 3.262 -2.703 1.008 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.042 -4.031 1.230 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.717 -4.635 1.743 0.00 0.00 +0.001 C ATOM 30 C LIG 1 1.985 -3.584 0.882 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.034 0.895 -1.266 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -1.236 -0.060 -1.138 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.982 -1.236 -0.186 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -2.198 -2.157 -0.097 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -2.612 -2.677 -1.479 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.857 -3.555 -1.375 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.847 -1.515 -2.451 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.638 -0.584 -2.527 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9