REMARK Name = BDB044763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.235 0.019 -0.314 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.798 -0.136 0.519 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.930 0.048 -1.506 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -0.395 -0.006 -2.608 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.440 0.274 -1.333 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 C LIG 1 -2.740 1.762 -1.120 0.00 0.00 +0.041 C BRANCH 6 7 ATOM 7 C LIG 1 -2.434 2.615 -2.354 0.00 0.00 +0.003 C BRANCH 7 8 ATOM 8 C LIG 1 -2.849 4.080 -2.194 0.00 0.00 -0.003 C ATOM 9 C LIG 1 -2.094 4.805 -1.092 0.00 0.00 +0.004 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 O LIG 1 -2.874 -0.414 -0.163 0.00 0.00 -0.295 OA BRANCH 10 11 ATOM 11 P LIG 1 -3.589 -1.855 -0.293 0.00 0.00 +0.334 P ATOM 12 O LIG 1 -3.588 -2.612 1.000 0.00 0.00 -0.258 OA BRANCH 11 13 ATOM 13 O LIG 1 -2.772 -2.561 -1.488 0.00 0.00 -0.308 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.602 -3.970 -1.476 0.00 0.00 +0.167 C ATOM 15 C LIG 1 -3.879 -4.691 -1.858 0.00 0.00 +0.034 C ENDBRANCH 13 14 ENDBRANCH 11 13 BRANCH 11 16 ATOM 16 C LIG 1 -5.214 -1.508 -0.964 0.00 0.00 +0.128 C BRANCH 16 17 ATOM 17 C LIG 1 -6.263 -1.109 0.071 0.00 0.00 +0.017 C BRANCH 17 18 ATOM 18 C LIG 1 -5.955 0.226 0.749 0.00 0.00 +0.036 C BRANCH 18 19 ATOM 19 C LIG 1 -7.011 0.585 1.764 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -6.926 0.094 3.075 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -7.910 0.409 4.012 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.989 1.212 3.646 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.085 1.701 2.344 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.102 1.387 1.406 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 1.218 -0.177 -0.202 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 1.670 -1.546 -0.751 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.913 -2.764 -0.173 0.00 0.00 -0.009 C ATOM 28 C LIG 1 1.004 -2.822 1.365 0.00 0.00 +0.003 C ATOM 29 C LIG 1 0.813 -4.240 1.892 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.901 -5.185 1.378 0.00 0.00 +0.000 C ATOM 31 C LIG 1 2.459 -4.780 0.012 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.409 -4.070 -0.834 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 1.984 1.029 -0.829 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 1.443 2.226 -0.249 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 0.487 2.189 -0.426 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.493 1.009 -0.544 0.00 0.00 +0.045 C BRANCH 36 37 ATOM 37 C LIG 1 4.292 2.120 -1.259 0.00 0.00 +0.074 C ATOM 38 C LIG 1 4.030 3.533 -0.739 0.00 0.00 +0.017 C BRANCH 37 41 ATOM 39 N LIG 1 6.298 1.782 0.107 0.00 0.00 -0.315 N ATOM 40 H LIG 1 5.721 2.106 0.872 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 5.784 1.808 -1.171 0.00 0.00 +0.216 C ATOM 42 O LIG 1 6.460 1.589 -2.174 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 7.706 1.558 0.364 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 8.498 2.863 0.297 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 10.337 2.135 1.909 0.00 0.00 +0.004 C ATOM 46 C LIG 1 9.998 2.679 0.529 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 23