REMARK Name = BDB043964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.526 -0.114 -2.636 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.090 0.209 -3.492 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.693 -0.333 -1.561 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.087 -0.333 -0.394 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.781 -0.606 -1.926 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 1.576 -0.524 -0.705 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.064 -0.539 0.173 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.950 -0.451 -0.717 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.594 -0.475 -1.763 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.587 -0.388 0.690 0.00 0.00 +0.165 C ATOM 11 N LIG 1 5.017 -0.135 0.621 0.00 0.00 -0.256 N ATOM 12 C LIG 1 5.521 1.123 0.434 0.00 0.00 +0.404 C ATOM 13 O LIG 1 4.822 2.121 0.314 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 5.799 -1.326 0.892 0.00 0.00 +0.112 C ATOM 15 C LIG 1 4.775 -2.451 0.949 0.00 0.00 +0.021 C ATOM 16 C LIG 1 3.498 -1.741 1.400 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 O LIG 1 6.879 1.120 0.422 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 7.507 2.399 0.297 0.00 0.00 +0.269 C BRANCH 18 19 ATOM 19 C LIG 1 8.066 2.798 1.639 0.00 0.00 -0.010 A ATOM 20 C LIG 1 7.322 3.615 2.501 0.00 0.00 +0.007 A ATOM 21 C LIG 1 7.832 3.970 3.752 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.084 3.508 4.153 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.824 2.678 3.311 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.316 2.321 2.061 0.00 0.00 +0.007 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 0.934 -1.942 -2.684 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C LIG 1 0.759 -3.185 -1.839 0.00 0.00 -0.045 A ATOM 27 C LIG 1 1.885 -3.910 -1.420 0.00 0.00 +0.004 A ATOM 28 C LIG 1 1.741 -5.045 -0.620 0.00 0.00 +0.000 A ATOM 29 C LIG 1 0.469 -5.471 -0.233 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.658 -4.764 -0.652 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.513 -3.632 -1.456 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -2.975 0.110 -2.524 0.00 0.00 +0.165 C BRANCH 32 35 ATOM 33 N LIG 1 -4.512 1.374 -1.021 0.00 0.00 -0.300 N ATOM 34 H LIG 1 -5.216 0.699 -1.300 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.314 1.375 -1.695 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -2.569 2.354 -1.696 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.052 2.597 -0.412 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 P LIG 1 -6.069 3.455 -1.636 0.00 0.00 +0.348 P ATOM 39 O LIG 1 -5.445 4.481 -2.523 0.00 0.00 -0.257 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.737 2.296 -2.535 0.00 0.00 -0.323 OA ATOM 41 H LIG 1 -7.133 2.664 -3.350 0.00 0.00 +0.220 HD ENDBRANCH 38 40 BRANCH 38 42 ATOM 42 O LIG 1 -7.364 4.038 -0.895 0.00 0.00 -0.323 OA ATOM 43 H LIG 1 -7.854 4.682 -1.441 0.00 0.00 +0.220 HD ENDBRANCH 38 42 ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -5.661 2.315 0.972 0.00 0.00 +0.037 C BRANCH 44 46 ATOM 45 C LIG 1 -7.916 1.201 0.442 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -6.568 1.077 1.145 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -6.806 0.829 2.639 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 48 ATOM 48 C LIG 1 -3.802 -1.175 -2.340 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -4.028 -1.756 -0.983 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -3.361 -1.420 0.169 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -2.584 -0.768 0.254 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -3.882 -2.165 1.189 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -4.818 -2.979 0.762 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -4.916 -2.738 -0.581 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 1 32 TORSDOF 18