REMARK Name = BDB043869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 0.948 -1.507 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.158 1.410 0.326 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.558 2.078 -0.325 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.045 0.686 -0.060 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.484 -0.166 0.653 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.894 1.105 1.559 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.785 -0.160 1.351 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 -3.207 -0.673 2.622 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.448 -1.607 2.484 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.025 0.109 0.476 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 -5.840 -1.626 0.494 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -4.685 -1.164 -0.009 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 -4.023 -1.843 -1.169 0.00 0.00 +0.240 C ATOM 14 N LIG 1 -4.102 -3.213 -1.163 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -4.587 -3.683 -0.409 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.415 -1.200 -2.019 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.564 -4.028 -2.235 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 -4.636 -4.446 -3.256 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -4.032 -5.424 -4.264 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.248 -3.254 -3.994 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.631 2.382 2.023 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -3.366 2.308 3.377 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -2.410 2.016 4.544 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -3.127 2.036 5.895 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.907 3.324 6.120 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.855 3.613 4.962 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.119 3.629 3.626 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 1.825 0.590 -1.611 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.051 -0.342 -1.278 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.794 1.546 -1.422 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.504 2.716 -1.151 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.263 1.083 -1.416 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 4.720 0.969 -0.040 0.00 0.00 -0.269 N ATOM 34 H LIG 1 4.051 1.024 0.718 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 6.008 1.258 0.291 0.00 0.00 +0.401 C ATOM 36 O LIG 1 6.910 1.414 -0.516 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 6.109 1.371 1.637 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 7.330 1.884 2.236 0.00 0.00 +0.107 C ATOM 39 C LIG 1 7.055 1.890 3.747 0.00 0.00 +0.055 C ATOM 40 C LIG 1 7.591 3.327 1.785 0.00 0.00 +0.055 C ATOM 41 C LIG 1 8.538 0.978 1.971 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 4.638 -0.098 -2.336 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 4.078 -1.468 -2.009 0.00 0.00 -0.045 A ATOM 44 C LIG 1 3.232 -2.114 -2.927 0.00 0.00 +0.004 A ATOM 45 C LIG 1 2.706 -3.374 -2.643 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.023 -4.007 -1.445 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.872 -3.385 -0.533 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.402 -2.126 -0.816 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -0.478 0.093 -2.416 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -0.245 0.238 -3.883 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -1.090 -0.350 -4.799 0.00 0.00 -0.348 N ATOM 52 H LIG 1 -1.921 -0.888 -4.582 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -0.611 -0.070 -6.046 0.00 0.00 +0.196 A ATOM 54 N LIG 1 0.480 0.657 -5.989 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.706 0.873 -4.652 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20