REMARK Name = BDB044493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.118 -1.168 1.023 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.398 -1.348 0.063 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.102 -0.590 1.284 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.567 -0.488 2.418 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.809 -0.011 0.049 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.238 0.046 0.341 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.504 0.160 1.317 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.192 -0.243 -0.606 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.917 -0.651 -1.735 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.643 -0.021 -0.152 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.371 0.436 -1.329 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.006 0.191 -2.243 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.310 1.412 -1.282 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.742 1.912 -0.256 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.667 1.735 -2.544 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.637 2.783 -2.797 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.758 2.839 -4.327 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.130 4.140 -2.296 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.008 2.430 -2.210 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.251 -1.315 0.400 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.661 -1.725 1.728 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.692 -2.735 1.793 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.112 -3.078 3.014 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.498 -2.419 4.179 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.466 -1.418 4.126 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.046 -1.071 2.906 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.217 1.379 -0.239 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -1.808 2.060 -1.451 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -1.399 1.700 -2.742 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -1.970 2.310 -3.860 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.956 3.282 -3.700 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.372 3.646 -2.421 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.800 3.039 -1.301 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.895 -1.877 2.035 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.384 -1.926 1.619 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 2.463 -2.218 0.212 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.395 -2.438 0.023 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.064 -0.577 1.866 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.152 -0.609 0.634 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.655 -0.037 -0.046 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.562 -0.769 1.866 0.00 0.00 +0.216 C ATOM 42 O LIG 1 5.172 -1.116 2.872 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 6.607 -0.596 0.483 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.989 0.715 -0.236 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.333 1.004 -0.237 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.915 0.568 0.467 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.144 1.425 -0.785 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.818 2.281 -0.721 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 8.853 3.300 0.393 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.875 3.200 1.284 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 9.891 4.084 2.306 0.00 0.00 +0.111 A ATOM 52 C LIG 1 8.929 5.060 2.497 0.00 0.00 +0.020 A ATOM 53 C LIG 1 7.882 5.138 1.587 0.00 0.00 +0.003 A ATOM 54 C LIG 1 7.837 4.244 0.521 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 7.168 -1.848 -0.234 0.00 0.00 +0.015 C ATOM 56 C LIG 1 6.803 -3.133 0.518 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 5.397 -2.184 -2.124 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.851 -1.958 -1.742 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.275 -3.247 2.407 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.195 -4.421 1.408 0.00 0.00 -0.015 C ATOM 61 C LIG 1 1.516 -5.169 1.230 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -0.427 -4.072 0.060 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23