REMARK Name = BDB044656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.159 0.628 0.285 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.258 0.142 0.338 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.362 1.133 0.543 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.016 -0.315 -0.047 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.848 -1.399 -0.604 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.489 -0.622 0.089 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -4.547 -0.189 1.128 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.771 -1.109 1.325 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.404 -2.525 1.786 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.633 -3.435 1.897 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.941 -2.681 2.122 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.731 -1.439 2.973 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.740 -0.460 2.341 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.919 -0.527 -1.391 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -5.068 -1.351 -1.663 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -5.360 -1.139 -2.570 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.217 1.156 -1.981 0.00 0.00 +0.362 P ATOM 18 O LIG 1 -3.748 2.275 -1.097 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.780 1.224 -2.388 0.00 0.00 -0.309 OA ATOM 20 C LIG 1 -6.710 1.623 -1.402 0.00 0.00 +0.204 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -3.601 2.367 -4.183 0.00 0.00 +0.204 C ATOM 22 O LIG 1 -3.529 1.162 -3.446 0.00 0.00 -0.309 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.404 -0.094 0.061 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.360 -0.892 -0.566 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.593 0.289 0.630 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.678 1.217 1.434 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.804 -0.575 0.234 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.998 0.246 0.438 0.00 0.00 -0.303 N ATOM 29 H LIG 1 5.102 0.625 1.371 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 5.498 1.010 -0.593 0.00 0.00 +0.217 C ATOM 31 O LIG 1 5.092 0.923 -1.749 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 6.599 1.990 -0.204 0.00 0.00 +0.075 C ATOM 33 C LIG 1 7.812 1.310 0.445 0.00 0.00 +0.013 C ATOM 34 C LIG 1 8.198 2.211 1.609 0.00 0.00 +0.001 C ATOM 35 C LIG 1 6.867 2.760 2.091 0.00 0.00 +0.001 C ATOM 36 C LIG 1 6.115 3.048 0.799 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.813 -1.838 1.105 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.929 -2.794 0.752 0.00 0.00 -0.045 A ATOM 39 C LIG 1 6.072 -2.881 1.559 0.00 0.00 +0.004 A ATOM 40 C LIG 1 7.111 -3.751 1.225 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.019 -4.541 0.082 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.886 -4.463 -0.727 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.846 -3.593 -0.395 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 0.094 1.965 -0.473 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -0.054 1.899 -2.008 0.00 0.00 -0.015 C ATOM 46 C LIG 1 1.147 1.266 -2.710 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -0.265 3.317 -2.554 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17