REMARK Name = BDB044246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.997 -3.693 -1.782 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.218 -2.911 -2.004 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.500 -2.866 -2.980 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.568 -1.855 -1.190 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.013 -1.619 -0.117 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.752 -1.016 -1.705 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.622 0.342 -1.168 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.747 0.429 -0.166 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.708 1.202 -1.739 0.00 0.00 +0.231 C ATOM 10 O LIG 1 2.086 0.918 -2.763 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 2.534 2.561 -1.020 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 N LIG 1 1.779 3.476 -1.917 0.00 0.00 -0.320 NA ATOM 13 H LIG 1 0.888 3.021 -2.134 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 2.263 3.489 -2.819 0.00 0.00 +0.119 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 1.776 2.398 0.312 0.00 0.00 +0.063 C BRANCH 15 16 ATOM 16 C LIG 1 2.671 2.063 1.487 0.00 0.00 -0.045 A ATOM 17 C LIG 1 2.581 0.821 2.130 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.406 0.526 3.217 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.319 1.475 3.679 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.410 2.717 3.053 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.589 3.011 1.964 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 5.057 -1.694 -1.263 0.00 0.00 +0.086 C BRANCH 22 23 ATOM 23 C LIG 1 6.264 -1.043 -1.849 0.00 0.00 +0.038 A ATOM 24 N LIG 1 6.945 -0.020 -1.234 0.00 0.00 -0.348 N ATOM 25 H LIG 1 6.715 0.412 -0.350 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 7.986 0.329 -2.045 0.00 0.00 +0.196 A ATOM 27 N LIG 1 8.013 -0.403 -3.136 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 6.952 -1.262 -3.024 0.00 0.00 +0.133 A ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 -0.150 -3.152 -2.688 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 0.323 -3.127 -4.050 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -0.427 -2.868 -4.613 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -0.630 -1.748 -2.312 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 C LIG 1 -1.343 -1.720 -0.980 0.00 0.00 +0.216 C ATOM 34 N LIG 1 -1.587 -0.448 -0.524 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -1.282 0.359 -1.064 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -1.715 -2.729 -0.391 0.00 0.00 -0.276 OA BRANCH 34 37 ATOM 37 C LIG 1 -2.268 -0.178 0.741 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 -3.023 1.149 0.542 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -4.117 1.322 1.351 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -4.377 0.617 2.037 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -2.661 2.000 -0.271 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -4.940 2.532 1.316 0.00 0.00 +0.163 C BRANCH 42 43 ATOM 43 C LIG 1 -5.667 2.594 2.672 0.00 0.00 +0.231 C ATOM 44 O LIG 1 -5.724 1.635 3.444 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 -6.254 3.779 3.004 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -6.311 4.566 2.369 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 -6.764 3.830 3.876 0.00 0.00 +0.145 HD ENDBRANCH 42 43 BRANCH 42 48 ATOM 48 C LIG 1 -5.933 2.483 0.142 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -6.573 3.815 -0.173 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -7.934 4.032 0.084 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -8.515 5.273 -0.186 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.744 6.304 -0.716 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.393 6.094 -0.986 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.809 4.855 -0.720 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 55 ATOM 55 C LIG 1 -1.240 -0.077 1.877 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 -1.809 -0.050 3.308 0.00 0.00 -0.015 C ATOM 57 C LIG 1 -0.670 0.166 4.310 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -2.562 -1.335 3.657 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 37 55 ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 59 ATOM 59 C LIG 1 1.275 -5.175 -2.110 0.00 0.00 +0.028 C BRANCH 59 61 ATOM 60 C LIG 1 1.880 -5.894 0.267 0.00 0.00 +0.007 C ATOM 61 C LIG 1 2.319 -5.854 -1.198 0.00 0.00 -0.015 C ATOM 62 C LIG 1 2.581 -7.279 -1.692 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 23