REMARK Name = BDB043372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.220 -1.476 -1.942 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.390 -1.508 -2.748 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.305 -1.151 -0.716 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.400 -0.775 0.225 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.823 -1.388 -0.521 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.170 -0.777 0.766 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.419 -0.275 1.234 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.358 -1.020 1.411 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.205 -1.790 0.966 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.556 -0.192 2.696 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.934 0.272 2.732 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.657 -0.410 2.935 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.336 1.236 1.855 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.572 1.906 1.173 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.684 1.278 1.830 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.387 2.166 0.924 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.093 3.634 1.249 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.075 1.830 -0.539 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.876 1.892 1.182 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.115 -0.963 3.949 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.075 -2.026 4.433 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.993 -1.735 5.452 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.896 -2.704 5.893 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.890 -3.973 5.321 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.983 -4.272 4.307 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.078 -3.305 3.865 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 -2.724 -0.904 -1.672 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.581 0.540 -2.016 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.984 1.567 -1.196 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.442 1.496 -0.290 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.687 2.739 -1.831 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.149 2.527 -3.010 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.121 1.167 -3.154 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.653 -1.413 -2.245 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.083 0.014 -2.714 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 O LIG 1 1.159 0.473 -3.705 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 0.486 1.018 -3.253 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.225 1.017 -1.556 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 3.067 2.266 -1.909 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 N LIG 1 3.478 2.909 -0.665 0.00 0.00 -0.278 N ATOM 41 H LIG 1 2.797 3.114 0.053 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 4.747 3.329 -0.404 0.00 0.00 +0.401 C ATOM 43 O LIG 1 5.697 3.219 -1.164 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 4.765 3.909 0.819 0.00 0.00 -0.449 OA BRANCH 44 45 ATOM 45 C LIG 1 6.046 4.353 1.294 0.00 0.00 +0.249 C BRANCH 45 46 ATOM 46 C LIG 1 6.556 3.417 2.403 0.00 0.00 +0.125 C BRANCH 46 47 ATOM 47 N LIG 1 6.885 2.061 1.944 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 7.178 1.154 3.052 0.00 0.00 +0.084 C ATOM 49 C LIG 1 7.862 -0.026 2.377 0.00 0.00 +0.017 C ATOM 50 C LIG 1 8.390 0.520 1.055 0.00 0.00 +0.017 C ATOM 51 C LIG 1 8.071 2.006 1.087 0.00 0.00 +0.084 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 53 ATOM 52 C LIG 1 3.352 4.362 -3.341 0.00 0.00 +0.009 C ATOM 53 C LIG 1 2.377 3.279 -2.863 0.00 0.00 +0.003 C ATOM 54 C LIG 1 1.137 3.944 -2.257 0.00 0.00 +0.009 C ENDBRANCH 39 53 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 55 ATOM 55 C LIG 1 1.999 -2.445 -3.347 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 1.910 -3.946 -2.988 0.00 0.00 -0.009 C ATOM 57 C LIG 1 2.917 -4.370 -1.901 0.00 0.00 +0.003 C ATOM 58 C LIG 1 2.557 -5.695 -1.220 0.00 0.00 +0.000 C ATOM 59 C LIG 1 1.759 -6.614 -2.135 0.00 0.00 +0.000 C ATOM 60 C LIG 1 0.446 -5.971 -2.587 0.00 0.00 +0.000 C ATOM 61 C LIG 1 0.502 -4.440 -2.643 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 34 55 ENDBRANCH 1 34 TORSDOF 23