REMARK Name = BDB044553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.574 -1.273 -1.621 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.934 -0.752 -1.864 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.675 -1.448 -1.758 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.297 0.511 -1.452 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.490 1.272 -0.901 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.731 0.997 -1.786 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 5.072 2.013 -0.780 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.506 2.003 0.063 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.763 3.159 -1.110 0.00 0.00 +0.251 C ATOM 10 O LIG 1 6.263 3.333 -2.217 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 5.872 4.172 0.035 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 5.581 5.513 -0.335 0.00 0.00 -0.483 OA BRANCH 12 13 ATOM 13 C LIG 1 4.308 5.937 -0.070 0.00 0.00 +0.121 A ATOM 14 C LIG 1 3.160 5.155 -0.207 0.00 0.00 +0.045 A ATOM 15 C LIG 1 1.906 5.699 0.085 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.795 7.025 0.505 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.938 7.812 0.624 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.190 7.271 0.327 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 5.831 -0.056 -1.926 0.00 0.00 +0.088 C BRANCH 19 20 ATOM 20 C LIG 1 5.929 -0.988 -0.771 0.00 0.00 +0.061 A ATOM 21 N LIG 1 5.113 -2.094 -0.719 0.00 0.00 -0.241 NA ATOM 22 C LIG 1 5.422 -2.707 0.402 0.00 0.00 +0.196 A ATOM 23 N LIG 1 6.414 -2.050 1.071 0.00 0.00 -0.351 N ATOM 24 H LIG 1 6.820 -2.332 1.952 0.00 0.00 +0.166 HD ATOM 25 C LIG 1 6.743 -0.941 0.340 0.00 0.00 +0.107 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 1.188 -2.332 -2.684 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 1.756 -3.727 -2.533 0.00 0.00 -0.046 A ATOM 28 C LIG 1 3.117 -3.987 -2.728 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.625 -5.281 -2.587 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.775 -6.335 -2.263 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.413 -6.099 -2.097 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.906 -4.806 -2.240 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 1.390 -1.717 -0.133 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 O LIG 1 1.646 -0.641 0.788 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 1.556 0.200 0.291 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 0.045 -2.343 0.252 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 -2.302 -2.450 -0.319 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -2.352 -3.131 0.432 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -1.174 -1.651 -0.319 0.00 0.00 +0.216 C ATOM 40 O LIG 1 -1.191 -0.501 -0.748 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.588 -1.930 -0.799 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 -4.231 -1.202 0.404 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -3.671 0.042 0.641 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -2.792 0.202 0.142 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -5.090 -1.711 1.117 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -3.768 0.714 1.938 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 C LIG 1 -2.748 0.071 2.911 0.00 0.00 +0.231 C ATOM 48 O LIG 1 -2.192 -1.010 2.722 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -2.450 0.791 4.033 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -2.795 1.729 4.198 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -1.746 0.412 4.654 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C LIG 1 -5.189 0.772 2.527 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -5.437 2.007 3.369 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -5.579 3.259 2.756 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -5.800 4.404 3.525 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.881 4.306 4.912 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -5.745 3.066 5.532 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -5.530 1.919 4.765 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 59 ATOM 59 C LIG 1 -4.443 -3.085 -1.341 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -6.462 -1.638 -1.977 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -5.424 -2.656 -2.452 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -6.136 -3.885 -3.026 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 41 59 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 22