REMARK Name = BDB043915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.028 -0.412 0.554 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.033 -1.418 0.457 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.423 -1.502 -0.473 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.896 -1.668 1.502 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.671 -1.280 2.650 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.099 -2.590 1.186 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 N LIG 1 -3.641 -2.374 -0.184 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 -2.944 -2.600 -0.889 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -4.204 -1.036 -0.413 0.00 0.00 +0.104 C BRANCH 9 10 ATOM 10 C LIG 1 -5.522 -0.713 0.342 0.00 0.00 +0.094 C BRANCH 10 11 ATOM 11 N LIG 1 -5.963 0.647 0.043 0.00 0.00 -0.277 N ATOM 12 H LIG 1 -6.481 0.822 -0.808 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -5.349 1.746 0.564 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.487 1.724 1.428 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.840 2.844 -0.050 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.351 4.166 0.292 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.171 5.126 -0.583 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.869 4.314 -0.071 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.618 4.501 1.764 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.655 -1.737 0.101 0.00 0.00 +0.058 C BRANCH 20 21 ATOM 21 C LIG 1 -7.197 -1.791 -1.311 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -6.613 -2.631 -2.267 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.101 -2.665 -3.575 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.182 -1.864 -3.938 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.778 -1.033 -2.992 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.293 -0.999 -1.685 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -2.646 -4.060 1.325 0.00 0.00 +0.083 C BRANCH 27 28 ATOM 28 C LIG 1 -2.536 -4.550 2.734 0.00 0.00 +0.037 A ATOM 29 N LIG 1 -1.967 -3.842 3.768 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -1.585 -2.902 3.724 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.037 -4.618 4.890 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.596 -5.779 4.640 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.913 -5.746 3.308 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -0.543 0.915 -0.045 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 -1.008 0.690 -1.387 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -0.227 0.766 -1.980 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 0.363 2.150 0.057 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 2.606 2.879 -0.527 0.00 0.00 -0.304 N ATOM 39 H LIG 1 2.662 3.084 0.466 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 1.513 2.143 -0.927 0.00 0.00 +0.216 C ATOM 41 O LIG 1 1.458 1.539 -1.995 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 3.908 2.628 -1.152 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 4.558 1.523 -0.291 0.00 0.00 +0.234 C ATOM 44 N LIG 1 5.393 0.669 -0.972 0.00 0.00 -0.310 N ATOM 45 H LIG 1 5.637 0.873 -1.931 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.341 1.436 0.918 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.195 -0.316 -0.281 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 7.587 0.212 -0.053 0.00 0.00 -0.030 A ATOM 49 C LIG 1 8.614 -0.053 -0.969 0.00 0.00 +0.005 A ATOM 50 C LIG 1 9.891 0.477 -0.772 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.153 1.273 0.342 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.139 1.544 1.258 0.00 0.00 +0.000 A ATOM 53 C LIG 1 7.861 1.020 1.061 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 4.752 3.908 -1.144 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 5.874 3.575 -3.416 0.00 0.00 +0.007 C ATOM 56 C LIG 1 6.082 3.834 -1.922 0.00 0.00 -0.015 C ATOM 57 C LIG 1 6.862 5.139 -1.734 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 58 ATOM 58 C LIG 1 1.310 -0.929 -0.133 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 1.958 -2.217 0.430 0.00 0.00 -0.009 C ATOM 60 C LIG 1 2.003 -2.276 1.961 0.00 0.00 +0.003 C ATOM 61 C LIG 1 2.849 -3.450 2.462 0.00 0.00 +0.000 C ATOM 62 C LIG 1 2.821 -4.666 1.535 0.00 0.00 +0.000 C ATOM 63 C LIG 1 1.533 -4.734 0.727 0.00 0.00 +0.000 C ATOM 64 C LIG 1 1.362 -3.505 -0.172 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 24