REMARK Name = BDB053309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 -0.585 2.467 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.037 -0.612 1.330 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.368 0.264 0.934 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.016 -1.589 3.121 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.417 1.446 0.950 0.00 0.00 +0.239 C ATOM 6 N LIG 1 -1.521 1.839 1.955 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -1.089 0.837 2.938 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -2.127 0.958 4.043 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -2.483 2.452 4.029 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -1.871 3.017 2.737 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -2.840 0.289 0.846 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -2.801 2.518 -0.089 0.00 0.00 +0.185 C BRANCH 12 15 ATOM 13 C LIG 1 -2.190 2.041 -3.804 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -2.338 2.777 -2.500 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -2.498 1.962 -1.409 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -2.759 0.992 -1.554 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -2.325 4.002 -2.430 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -4.289 2.883 0.042 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 -5.113 1.808 -0.401 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 -6.075 1.061 0.634 0.00 0.00 +0.472 P ATOM 21 O LIG 1 -6.848 -0.100 0.112 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.158 0.729 1.895 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 -4.485 0.048 1.658 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 -7.004 2.229 1.206 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 -7.799 1.839 1.614 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 0.588 -1.839 0.771 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 C LIG 1 2.087 -1.579 0.503 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.894 -2.684 0.683 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.523 -3.424 1.265 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.501 -0.475 0.157 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.351 -2.630 0.542 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 5.006 -1.624 1.523 0.00 0.00 +0.231 C ATOM 33 O LIG 1 4.439 -1.194 2.527 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.331 -1.334 1.349 0.00 0.00 -0.328 N ATOM 35 H LIG 1 6.691 -0.625 1.977 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 6.788 -1.407 0.451 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 4.861 -2.689 -0.912 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 4.477 -1.616 -1.904 0.00 0.00 -0.045 A ATOM 39 C LIG 1 3.721 -1.955 -3.039 0.00 0.00 +0.004 A ATOM 40 C LIG 1 3.398 -0.996 -4.002 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.827 0.319 -3.844 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.580 0.672 -2.726 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.908 -0.289 -1.764 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -0.197 -2.277 -0.486 0.00 0.00 +0.012 C ATOM 45 C LIG 1 -0.127 -1.259 -1.630 0.00 0.00 +0.009 C ATOM 46 C LIG 1 0.242 -3.655 -0.987 0.00 0.00 +0.009 C ENDBRANCH 26 44 ENDBRANCH 2 26 TORSDOF 15