REMARK Name = BDB044651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.539 -1.912 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.282 0.369 -1.015 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.513 0.973 -1.794 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.989 -0.114 -0.926 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.661 -1.006 -0.144 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.379 -0.301 -0.316 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -4.404 0.723 0.213 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.920 1.538 1.435 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.095 2.292 2.071 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.696 2.982 3.379 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.231 3.417 3.418 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.701 3.731 2.028 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.780 2.519 1.096 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.058 -1.345 -1.234 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 -4.987 -2.601 -0.312 0.00 0.00 +0.363 P ATOM 16 O LIG 1 -6.357 -2.175 0.121 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.012 -3.853 -1.345 0.00 0.00 -0.306 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.881 -4.927 -1.012 0.00 0.00 +0.167 C ATOM 19 C LIG 1 -5.562 -6.101 -1.914 0.00 0.00 +0.034 C ENDBRANCH 17 18 ENDBRANCH 15 17 BRANCH 15 20 ATOM 20 O LIG 1 -4.061 -3.137 0.894 0.00 0.00 -0.306 OA BRANCH 20 22 ATOM 21 C LIG 1 -2.051 -3.876 1.936 0.00 0.00 +0.034 C ATOM 22 C LIG 1 -2.816 -3.764 0.633 0.00 0.00 +0.167 C ENDBRANCH 20 22 ENDBRANCH 15 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 O LIG 1 -3.099 -2.019 -2.086 0.00 0.00 -0.378 OA ATOM 24 H LIG 1 -3.537 -2.838 -2.398 0.00 0.00 +0.211 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.357 0.282 -1.424 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.633 -0.694 -1.395 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.918 1.113 -0.477 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.401 2.182 -0.145 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.261 0.636 0.116 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 3.807 1.762 0.866 0.00 0.00 -0.269 N ATOM 31 H LIG 1 3.216 2.571 1.025 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.115 1.856 1.214 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.948 0.988 1.012 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.325 3.049 1.811 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 6.638 3.403 2.316 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.673 3.472 1.187 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.463 4.810 2.908 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.074 2.453 3.438 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.087 -0.602 1.015 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.163 -1.916 0.268 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.067 -2.788 0.244 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.134 -3.990 -0.462 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.300 -4.340 -1.138 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.405 -3.491 -1.102 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.340 -2.288 -0.398 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.213 -0.046 -3.317 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 0.482 0.680 -4.489 0.00 0.00 -0.015 C ATOM 48 C LIG 1 0.042 2.138 -4.613 0.00 0.00 +0.007 C ATOM 49 C LIG 1 2.006 0.580 -4.448 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20