REMARK Name = BDB044346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.176 2.046 1.090 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.349 1.288 1.564 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.228 0.606 2.299 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.578 1.401 0.945 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.812 2.224 0.062 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.623 0.371 1.408 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.957 0.898 1.137 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.037 1.455 0.289 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.076 0.239 1.587 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.019 -0.668 2.421 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.411 0.763 1.034 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -8.270 -0.408 0.876 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -8.255 -1.062 1.652 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -8.542 -0.923 -0.377 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -8.308 -0.320 -1.424 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.224 -2.309 -0.342 0.00 0.00 +0.140 C ATOM 17 N LIG 1 -9.613 -2.741 -1.706 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -9.651 -1.910 -2.303 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -8.546 -3.624 -2.170 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -8.192 -4.416 -0.930 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -8.286 -3.392 0.190 0.00 0.00 +0.029 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -7.972 1.774 2.044 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -9.272 2.408 1.607 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -9.295 3.343 0.562 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.499 3.920 0.154 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.691 3.572 0.786 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.679 2.645 1.827 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.477 2.066 2.236 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -3.343 -0.990 0.741 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 -3.711 -1.029 -0.705 0.00 0.00 +0.061 A ATOM 31 N LIG 1 -4.874 -1.643 -1.108 0.00 0.00 -0.241 NA ATOM 32 C LIG 1 -4.966 -1.406 -2.396 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -3.886 -0.712 -2.856 0.00 0.00 -0.351 N ATOM 34 H LIG 1 -3.747 -0.393 -3.804 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 -3.067 -0.473 -1.788 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 36 N LIG 1 0.619 -0.156 0.315 0.00 0.00 -0.302 N ATOM 37 H LIG 1 0.420 -0.391 1.275 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 0.569 1.198 0.023 0.00 0.00 +0.234 C ATOM 39 O LIG 1 1.175 1.702 -0.919 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 1.443 -1.127 -0.412 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 2.937 -0.951 -0.029 0.00 0.00 +0.234 C ATOM 42 N LIG 1 3.748 -2.027 -0.318 0.00 0.00 -0.302 N ATOM 43 H LIG 1 3.424 -2.723 -0.983 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 3.373 0.048 0.545 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 5.206 -1.945 -0.161 0.00 0.00 +0.163 C BRANCH 45 46 ATOM 46 C LIG 1 5.749 -1.856 -1.596 0.00 0.00 +0.234 C ATOM 47 N LIG 1 6.374 -0.734 -2.045 0.00 0.00 -0.302 N ATOM 48 H LIG 1 6.526 -0.770 -3.049 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 5.571 -2.786 -2.389 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 6.372 0.614 -1.469 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C LIG 1 5.196 1.375 -2.107 0.00 0.00 +0.231 C ATOM 52 O LIG 1 5.034 1.458 -3.323 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 4.322 1.962 -1.238 0.00 0.00 -0.328 N ATOM 54 H LIG 1 4.110 1.467 -0.371 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 3.475 2.319 -1.676 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 7.674 1.349 -1.827 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 8.936 0.723 -1.217 0.00 0.00 +0.003 C BRANCH 57 58 ATOM 58 C LIG 1 9.093 0.939 0.294 0.00 0.00 +0.015 C BRANCH 58 59 ATOM 59 C LIG 1 9.946 2.149 0.681 0.00 0.00 +0.077 C BRANCH 59 60 ATOM 60 N LIG 1 9.382 3.427 0.279 0.00 0.00 -0.330 NA ATOM 61 H LIG 1 8.421 3.511 0.608 0.00 0.00 +0.118 HD ATOM 62 H LIG 1 9.359 3.499 -0.737 0.00 0.00 +0.118 HD ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 63 ATOM 63 C LIG 1 5.738 -3.206 0.534 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 7.159 -3.034 1.016 0.00 0.00 -0.045 A ATOM 65 C LIG 1 8.236 -3.494 0.247 0.00 0.00 +0.007 A ATOM 66 C LIG 1 9.547 -3.321 0.695 0.00 0.00 +0.045 A ATOM 67 C LIG 1 9.779 -2.680 1.906 0.00 0.00 +0.117 A ATOM 68 C LIG 1 8.724 -2.206 2.674 0.00 0.00 +0.045 A ATOM 69 C LIG 1 7.413 -2.385 2.233 0.00 0.00 +0.007 A BRANCH 67 70 ATOM 70 O LIG 1 11.043 -2.484 2.377 0.00 0.00 -0.507 OA ATOM 71 H LIG 1 11.670 -2.948 1.798 0.00 0.00 +0.292 HD ENDBRANCH 67 70 ENDBRANCH 63 64 ENDBRANCH 45 63 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 73 ATOM 72 C LIG 1 0.875 -2.701 -2.329 0.00 0.00 +0.009 C ATOM 73 C LIG 1 1.096 -1.238 -1.920 0.00 0.00 +0.012 C ATOM 74 C LIG 1 2.114 -0.610 -2.878 0.00 0.00 +0.009 C ENDBRANCH 40 73 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 1 75 ATOM 75 C LIG 1 0.738 2.349 2.287 0.00 0.00 +0.033 C BRANCH 75 76 ATOM 76 C LIG 1 2.021 3.138 1.988 0.00 0.00 +0.017 C BRANCH 76 77 ATOM 77 C LIG 1 1.823 4.620 1.679 0.00 0.00 +0.078 C BRANCH 77 78 ATOM 78 N LIG 1 1.079 4.830 0.449 0.00 0.00 -0.330 NA ATOM 79 H LIG 1 1.110 5.814 0.181 0.00 0.00 +0.118 HD ATOM 80 H LIG 1 1.511 4.312 -0.320 0.00 0.00 +0.118 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 30