REMARK Name = BDB062697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.714 -3.264 -0.914 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.049 -4.035 -1.032 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.103 -5.217 -1.374 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.216 -3.401 -0.717 0.00 0.00 -0.299 N ATOM 5 H LIG 1 -4.032 -3.962 -0.926 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.447 -1.970 -0.489 0.00 0.00 +0.189 C ATOM 7 C LIG 1 -3.473 -1.204 -1.846 0.00 0.00 +0.238 C ATOM 8 O LIG 1 -3.559 -1.788 -2.930 0.00 0.00 -0.273 OA ATOM 9 N LIG 1 -3.341 0.161 -1.879 0.00 0.00 -0.313 N ATOM 10 H LIG 1 -3.460 0.533 -2.815 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -3.421 1.099 -0.777 0.00 0.00 +0.107 C ATOM 12 C LIG 1 -2.322 2.173 -0.775 0.00 0.00 +0.053 C ATOM 13 C LIG 1 -0.838 1.707 -0.663 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -0.421 1.038 -1.988 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -0.599 0.748 0.545 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -1.486 0.323 1.280 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 0.696 0.309 0.762 0.00 0.00 -0.302 N ATOM 18 H LIG 1 0.771 0.176 1.770 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.064 -0.992 0.176 0.00 0.00 +0.159 C ATOM 20 C LIG 1 0.445 -2.105 1.050 0.00 0.00 +0.234 C ATOM 21 O LIG 1 0.675 -2.157 2.260 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -0.400 -3.020 0.495 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -0.733 -3.708 1.164 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 24 ATOM 24 C LIG 1 -4.742 -1.813 0.289 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -5.995 -1.973 -0.327 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -7.171 -1.842 0.413 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.111 -1.559 1.776 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.876 -1.411 2.403 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.698 -1.543 1.667 0.00 0.00 +0.006 A ENDBRANCH 6 24 BRANCH 13 30 ATOM 30 N LIG 1 0.105 2.845 -0.478 0.00 0.00 -0.301 N ATOM 31 H LIG 1 1.058 2.674 -0.778 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -0.008 3.789 0.526 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -0.967 3.869 1.284 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 1.206 4.709 0.628 0.00 0.00 +0.069 C ATOM 35 C LIG 1 0.869 5.977 1.409 0.00 0.00 +0.017 C ATOM 36 C LIG 1 2.363 3.967 1.292 0.00 0.00 +0.017 C ENDBRANCH 32 34 ENDBRANCH 13 30 BRANCH 1 38 ATOM 37 C LIG 1 1.010 -5.192 -0.927 0.00 0.00 +0.006 C ATOM 38 C LIG 1 0.440 -3.974 -1.647 0.00 0.00 +0.028 C ENDBRANCH 1 38 BRANCH 19 39 ATOM 39 C LIG 1 2.589 -1.163 0.160 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 3.235 -0.373 -0.986 0.00 0.00 +0.023 C BRANCH 40 41 ATOM 41 C LIG 1 4.763 -0.455 -0.972 0.00 0.00 +0.115 C BRANCH 41 42 ATOM 42 N LIG 1 5.327 0.321 0.115 0.00 0.00 -0.356 N ATOM 43 H LIG 1 5.192 -0.107 1.024 0.00 0.00 +0.162 HD BRANCH 42 44 ATOM 44 C LIG 1 5.324 1.673 0.189 0.00 0.00 +0.190 C ATOM 45 N LIG 1 5.100 2.502 -0.768 0.00 0.00 -0.269 NA ATOM 46 H LIG 1 4.970 1.984 -1.635 0.00 0.00 +0.190 HD BRANCH 44 47 ATOM 47 N LIG 1 5.563 2.171 1.425 0.00 0.00 -0.359 N ATOM 48 H LIG 1 5.540 3.186 1.352 0.00 0.00 +0.162 HD ATOM 49 C LIG 1 6.695 1.744 2.225 0.00 0.00 +0.142 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 19 39 TORSDOF 10