REMARK Name = BDB050964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.305 0.579 -0.495 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.607 0.716 0.368 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.871 0.277 -0.510 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.313 1.172 0.509 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.988 1.989 1.370 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.693 1.207 1.212 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 4.862 0.203 1.267 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 4.616 -1.052 2.144 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.539 -2.017 1.619 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.957 -2.729 0.334 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.281 -3.467 0.512 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.378 -2.561 1.065 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.931 -1.837 2.334 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.136 2.626 0.787 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 5.039 2.745 -0.776 0.00 0.00 +0.362 P ATOM 16 O LIG 1 5.124 4.120 -1.374 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 6.478 2.042 -0.560 0.00 0.00 -0.309 OA ATOM 18 C LIG 1 7.525 2.852 -0.060 0.00 0.00 +0.204 C ENDBRANCH 15 17 BRANCH 15 20 ATOM 19 C LIG 1 4.703 1.713 -3.117 0.00 0.00 +0.204 C ATOM 20 O LIG 1 4.300 1.683 -1.758 0.00 0.00 -0.309 OA ENDBRANCH 15 20 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 4.920 3.225 1.838 0.00 0.00 -0.378 OA ATOM 22 H LIG 1 4.293 3.526 2.521 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.033 0.973 -0.062 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.125 1.905 0.332 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.060 0.070 0.066 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.923 -1.115 -0.243 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.375 0.641 0.635 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -4.438 -0.324 0.347 0.00 0.00 -0.288 N ATOM 29 H LIG 1 -4.233 -1.263 0.654 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 -5.032 -0.308 -0.890 0.00 0.00 +0.303 C ATOM 31 N LIG 1 -5.947 -1.318 -1.091 0.00 0.00 -0.281 N ATOM 32 C LIG 1 -6.548 -1.482 -2.414 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -7.019 -2.926 -2.618 0.00 0.00 +0.179 C ATOM 34 O LIG 1 -7.957 -3.382 -1.629 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -7.923 -2.640 -0.403 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -6.521 -2.152 -0.030 0.00 0.00 +0.137 C ATOM 37 O LIG 1 -4.753 0.526 -1.746 0.00 0.00 -0.253 OA ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.215 0.876 2.144 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.395 1.598 2.753 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.371 0.893 3.470 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -6.468 1.561 4.019 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.601 2.938 3.853 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.638 3.649 3.139 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.539 2.984 2.593 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.583 1.062 -1.929 0.00 0.00 +0.038 C BRANCH 45 46 ATOM 46 C LIG 1 1.065 -0.067 -2.848 0.00 0.00 +0.057 C BRANCH 46 47 ATOM 47 C LIG 1 -0.036 -0.788 -3.546 0.00 0.00 +0.035 A ATOM 48 N LIG 1 -1.102 -1.392 -2.921 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.304 -1.417 -1.925 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -1.902 -1.928 -3.890 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -1.398 -1.747 -5.088 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.246 -1.032 -4.888 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17