REMARK Name = BDB044392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 1.315 1.353 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.411 0.158 1.022 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.652 0.932 0.410 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.176 0.102 1.628 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.837 -0.831 2.356 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.422 -0.895 1.174 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.199 -1.043 -0.159 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 4.793 0.210 -0.516 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 5.565 0.344 0.061 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.278 -1.497 -1.307 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 3.987 -1.675 -2.659 0.00 0.00 +0.005 C BRANCH 11 13 ATOM 12 C LIG 1 5.740 -2.757 -4.095 0.00 0.00 +0.007 C ATOM 13 C LIG 1 5.157 -2.678 -2.681 0.00 0.00 -0.017 C ATOM 14 C LIG 1 4.741 -4.074 -2.216 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.294 -0.536 2.400 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 5.367 -1.538 2.876 0.00 0.00 -0.015 C ATOM 17 C LIG 1 6.721 -1.347 2.188 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.917 -2.997 2.813 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -1.105 0.922 1.631 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.308 0.645 2.586 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -2.127 1.196 0.752 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -1.927 1.647 -0.376 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.543 0.907 1.296 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -4.525 1.384 0.327 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -4.478 0.981 -0.601 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.887 2.698 0.297 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -4.675 3.513 1.181 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.503 2.944 -0.881 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.966 4.278 -1.214 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -7.049 4.755 -0.238 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.591 4.139 -2.610 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -4.796 5.266 -1.297 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -3.749 -0.579 1.643 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -3.472 -1.550 0.516 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -2.195 -2.117 0.366 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -1.903 -2.993 -0.692 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -2.920 -3.323 -1.615 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -2.626 -4.201 -2.673 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -1.346 -4.741 -2.818 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -0.344 -4.412 -1.908 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.199 -2.766 -1.455 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -0.621 -3.545 -0.850 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -4.472 -1.887 -0.402 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 44 ATOM 44 C LIG 1 0.735 2.502 2.217 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 -0.322 3.541 2.376 0.00 0.00 +0.061 A ATOM 46 N LIG 1 -1.000 3.657 3.569 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 -1.951 4.535 3.345 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -1.914 4.997 2.061 0.00 0.00 -0.351 N ATOM 49 H LIG 1 -2.590 5.621 1.639 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.853 4.401 1.438 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18