REMARK Name = BDB022823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 2.147 2.418 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -1.136 0.923 1.549 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.884 -0.173 2.345 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.351 0.287 2.428 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -3.543 1.234 1.225 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -2.191 1.285 0.487 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -4.653 0.873 0.358 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.838 -0.347 -0.246 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -6.005 -0.284 -0.995 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.367 -1.442 -1.696 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -5.582 -2.533 -1.602 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -4.473 -2.457 -0.841 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -6.531 1.027 -0.829 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -4.026 -1.411 -0.126 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -5.681 1.717 0.010 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.507 -1.543 -2.480 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.730 -2.514 -2.665 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.275 -0.951 -2.196 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -1.326 -0.392 3.633 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.854 0.169 4.239 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.558 0.990 3.667 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.520 1.113 3.764 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.150 0.331 0.920 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 0.913 1.284 -0.009 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 2.080 0.592 -0.672 0.00 0.00 -0.045 A ATOM 26 C LIG 1 3.332 0.545 -0.037 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.426 -0.095 -0.607 0.00 0.00 +0.074 A ATOM 28 C LIG 1 4.255 -0.718 -1.862 0.00 0.00 +0.004 A ATOM 29 C LIG 1 5.358 -1.363 -2.435 0.00 0.00 +0.059 A ATOM 30 C LIG 1 6.572 -1.377 -1.762 0.00 0.00 +0.162 A ATOM 31 O LIG 1 7.615 -2.005 -2.376 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 8.795 -2.116 -1.594 0.00 0.00 +0.325 C ATOM 33 C LIG 1 8.958 -1.329 -0.292 0.00 0.00 +0.256 C ATOM 34 O LIG 1 10.020 -1.280 0.325 0.00 0.00 -0.272 OA ATOM 35 N LIG 1 7.837 -0.707 0.162 0.00 0.00 -0.265 N ATOM 36 H LIG 1 7.864 -0.199 1.033 0.00 0.00 +0.156 HD ATOM 37 C LIG 1 6.640 -0.734 -0.533 0.00 0.00 +0.168 A ATOM 38 C LIG 1 3.007 -0.684 -2.505 0.00 0.00 +0.010 A ATOM 39 N LIG 1 5.602 -0.100 0.047 0.00 0.00 -0.228 NA ATOM 40 C LIG 1 1.925 -0.034 -1.911 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7