REMARK Name = BDB044201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.057 -1.004 -2.188 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.097 -1.062 -0.805 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.572 -1.275 -1.675 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.716 -1.049 -0.786 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.074 -1.060 0.263 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.906 -1.179 0.414 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.930 0.142 1.219 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.574 1.427 0.635 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.101 1.476 0.805 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.685 2.804 0.319 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.282 3.101 -1.122 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.766 3.077 -1.285 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.175 1.747 -0.813 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.285 -1.784 0.070 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.078 -3.011 -0.667 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.901 -3.527 -0.545 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.227 -2.083 1.262 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.390 -2.715 0.699 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.906 -2.039 0.221 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.638 -3.041 2.309 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.665 -3.898 4.677 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.473 -3.150 3.607 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.820 -3.845 3.408 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.392 -0.864 -2.063 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.897 -1.724 -1.860 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.000 0.344 -1.806 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.396 1.419 -1.810 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.509 0.239 -1.504 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 4.133 1.551 -1.656 0.00 0.00 -0.304 N ATOM 30 H LIG 1 3.573 2.339 -1.333 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.499 1.689 -1.743 0.00 0.00 +0.214 C ATOM 32 O LIG 1 6.248 0.732 -1.895 0.00 0.00 -0.276 OA BRANCH 31 33 ATOM 33 C LIG 1 5.946 3.140 -1.631 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 7.468 3.421 -1.685 0.00 0.00 -0.029 C ATOM 35 C LIG 1 8.220 2.698 -0.553 0.00 0.00 +0.011 C ATOM 36 C LIG 1 7.676 4.938 -1.501 0.00 0.00 +0.011 C ATOM 37 C LIG 1 8.063 3.022 -3.047 0.00 0.00 +0.011 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.765 -0.397 -0.118 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.707 0.563 1.054 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.890 0.954 1.699 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.854 1.844 2.776 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.637 2.357 3.212 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.455 1.979 2.579 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.489 1.085 1.506 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.409 -2.255 -3.006 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.062 -3.515 -2.360 0.00 0.00 +0.061 A ATOM 47 N LIG 1 1.382 -3.893 -2.459 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 1.479 -5.009 -1.773 0.00 0.00 +0.196 A ATOM 49 N LIG 1 0.285 -5.357 -1.210 0.00 0.00 -0.351 N ATOM 50 H LIG 1 0.115 -6.167 -0.630 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -0.629 -4.403 -1.566 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19