REMARK Name = BDB043972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.029 -1.237 -1.402 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.364 -1.318 -0.813 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.421 -1.139 0.186 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 3.498 -1.244 -1.590 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.452 -1.255 -2.817 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.810 -1.197 -0.784 0.00 0.00 +0.165 C ATOM 7 N LIG 1 5.752 -0.263 -1.384 0.00 0.00 -0.256 N ATOM 8 C LIG 1 5.681 1.099 -1.265 0.00 0.00 +0.404 C ATOM 9 O LIG 1 6.543 1.864 -1.679 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 6.880 -0.936 -1.988 0.00 0.00 +0.112 C ATOM 11 C LIG 1 6.462 -2.397 -2.047 0.00 0.00 +0.021 C ATOM 12 C LIG 1 5.529 -2.544 -0.845 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 O LIG 1 4.544 1.484 -0.628 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 4.401 2.889 -0.396 0.00 0.00 +0.269 C BRANCH 14 15 ATOM 15 C LIG 1 4.808 3.195 1.023 0.00 0.00 -0.010 A ATOM 16 C LIG 1 3.907 3.007 2.081 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.298 3.266 3.396 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.591 3.715 3.663 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.499 3.889 2.618 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.111 3.625 1.304 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 21 N LIG 1 -1.176 -0.306 -0.813 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -1.477 -0.611 -1.735 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 0.099 -0.567 -0.371 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.481 -0.255 0.760 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.230 0.168 0.083 0.00 0.00 +0.165 C BRANCH 25 28 ATOM 26 N LIG 1 -4.689 0.128 0.175 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -4.563 0.165 1.183 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -3.578 -0.125 -0.596 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -3.653 -0.587 -1.735 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -6.032 -0.208 -0.303 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 P LIG 1 -6.072 -1.981 -0.819 0.00 0.00 +0.210 P ATOM 32 H LIG 1 -5.166 -2.294 -1.850 0.00 0.00 +0.130 HD ATOM 33 O LIG 1 -7.491 -2.485 -0.861 0.00 0.00 -0.292 OA BRANCH 31 34 ATOM 34 O LIG 1 -5.365 -2.687 0.473 0.00 0.00 -0.344 OA ATOM 35 H LIG 1 -5.579 -3.639 0.513 0.00 0.00 +0.217 HD ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 36 ATOM 36 C LIG 1 -6.519 0.709 -1.434 0.00 0.00 +0.035 C BRANCH 36 38 ATOM 37 C LIG 1 -7.459 2.542 0.067 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.525 2.211 -1.097 0.00 0.00 -0.015 C ATOM 39 C LIG 1 -6.936 3.015 -2.333 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 40 ATOM 40 C LIG 1 -2.083 1.665 0.415 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -1.901 1.888 1.878 0.00 0.00 +0.038 A ATOM 42 N LIG 1 -0.799 1.433 2.563 0.00 0.00 -0.348 N ATOM 43 H LIG 1 -0.034 0.885 2.175 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 -0.963 1.769 3.875 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -2.082 2.429 4.066 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 -2.667 2.524 2.830 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 0.511 -2.602 -1.889 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 0.213 -3.596 -0.788 0.00 0.00 -0.045 A ATOM 49 C LIG 1 1.240 -4.360 -0.221 0.00 0.00 +0.004 A ATOM 50 C LIG 1 0.967 -5.265 0.805 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -0.336 -5.415 1.274 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -1.366 -4.663 0.715 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.095 -3.760 -0.313 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17