REMARK Name = BDB043398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.687 -1.000 -0.057 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.648 -1.734 0.036 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.414 -2.242 -0.810 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.681 -0.960 0.641 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.891 -0.269 1.637 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.036 -1.756 0.494 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.784 -0.439 0.130 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 5.109 -0.475 0.667 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 5.037 -0.285 1.619 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.881 -0.186 -1.386 0.00 0.00 +0.055 C BRANCH 10 11 ATOM 11 C LIG 1 4.436 1.216 -1.715 0.00 0.00 +0.081 C BRANCH 11 13 ATOM 12 C LIG 1 3.906 3.480 -0.846 0.00 0.00 +0.400 C ATOM 13 N LIG 1 3.505 2.243 -1.255 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.515 2.162 -1.438 0.00 0.00 +0.152 HD ATOM 15 O LIG 1 5.062 3.849 -0.719 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 O LIG 1 2.805 4.233 -0.606 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 3.054 5.570 -0.149 0.00 0.00 +0.233 C BRANCH 17 19 ATOM 18 C LIG 1 2.066 5.085 2.132 0.00 0.00 +0.007 C ATOM 19 C LIG 1 3.270 5.608 1.361 0.00 0.00 +0.038 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 20 ATOM 20 C LIG 1 4.753 1.432 -3.222 0.00 0.00 +0.003 C ATOM 21 C LIG 1 5.953 0.597 -3.679 0.00 0.00 +0.009 C ATOM 22 C LIG 1 3.554 1.164 -4.140 0.00 0.00 +0.009 C ENDBRANCH 11 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 3.756 -3.019 -0.028 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 3.142 -4.355 0.458 0.00 0.00 -0.009 C ATOM 25 C LIG 1 3.862 -5.555 -0.193 0.00 0.00 +0.003 C ATOM 26 C LIG 1 4.962 -6.122 0.696 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.412 -6.625 2.031 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.145 -5.896 2.479 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.132 -4.451 1.997 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -1.677 -0.389 0.827 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.319 0.256 1.529 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -3.027 -0.483 0.583 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -3.483 -1.172 -0.331 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.915 0.314 1.558 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 N LIG 1 -5.188 0.561 0.894 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -5.793 -0.224 0.698 0.00 0.00 +0.153 HD ATOM 37 C LIG 1 -5.294 1.558 -0.028 0.00 0.00 +0.401 C ATOM 38 O LIG 1 -4.462 2.433 -0.206 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.437 1.380 -0.725 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.784 2.267 -1.819 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -6.970 3.708 -1.333 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -5.760 2.172 -2.954 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -8.134 1.743 -2.331 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 44 ATOM 44 C LIG 1 -4.078 -0.486 2.858 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 -4.632 0.352 3.986 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -3.766 1.031 4.854 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -4.276 1.829 5.879 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.654 1.958 6.046 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.523 1.288 5.187 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.016 0.489 4.161 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 51 ATOM 51 C LIG 1 -0.599 -0.271 -1.417 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 -0.923 -1.174 -2.556 0.00 0.00 +0.038 A ATOM 53 N LIG 1 -2.178 -1.704 -2.746 0.00 0.00 -0.348 N ATOM 54 H LIG 1 -2.984 -1.560 -2.142 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -2.125 -2.490 -3.860 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -0.924 -2.496 -4.391 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 -0.173 -1.669 -3.601 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22