REMARK Name = BDB050906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.709 -1.946 0.095 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.116 -1.532 0.113 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.764 -2.176 0.549 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.470 -0.198 0.051 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.623 0.680 -0.110 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.988 0.089 0.128 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.254 1.502 -0.168 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.312 1.760 -1.147 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.931 2.525 0.705 0.00 0.00 +0.251 C ATOM 10 O LIG 1 3.553 2.353 1.859 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 4.073 3.925 0.096 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 5.205 4.099 -0.748 0.00 0.00 -0.482 OA BRANCH 12 13 ATOM 13 C LIG 1 6.445 3.921 -0.178 0.00 0.00 +0.129 A ATOM 14 C LIG 1 7.476 3.475 -1.043 0.00 0.00 +0.024 A ATOM 15 C LIG 1 8.774 3.262 -0.516 0.00 0.00 -0.014 A ATOM 16 C LIG 1 9.802 2.804 -1.357 0.00 0.00 +0.008 A ATOM 17 C LIG 1 9.563 2.553 -2.708 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.296 2.763 -3.239 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.018 3.509 0.842 0.00 0.00 +0.009 A ATOM 20 C LIG 1 8.000 3.965 1.677 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.265 3.221 -2.417 0.00 0.00 +0.012 A ATOM 22 C LIG 1 6.718 4.172 1.171 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 4.669 -0.427 1.414 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 6.110 -0.745 1.174 0.00 0.00 +0.038 A ATOM 25 N LIG 1 7.062 0.215 0.933 0.00 0.00 -0.348 N ATOM 26 H LIG 1 6.910 1.214 0.874 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 8.247 -0.427 0.715 0.00 0.00 +0.196 A ATOM 28 N LIG 1 8.120 -1.729 0.837 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 6.798 -1.938 1.128 0.00 0.00 +0.133 A ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 0.008 -1.731 1.481 0.00 0.00 +0.135 C BRANCH 30 31 ATOM 31 O LIG 1 0.762 -0.830 2.309 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 0.801 0.026 1.832 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -1.411 -1.135 1.380 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 -2.472 -2.026 0.713 0.00 0.00 +0.080 C BRANCH 34 37 ATOM 35 N LIG 1 -4.346 -0.566 1.394 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -3.768 -0.313 2.186 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -3.724 -1.219 0.357 0.00 0.00 +0.217 C ATOM 38 O LIG 1 -4.157 -1.204 -0.794 0.00 0.00 -0.275 OA BRANCH 35 39 ATOM 39 C LIG 1 -5.442 0.358 1.121 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 -4.848 1.774 0.965 0.00 0.00 +0.234 C ATOM 41 N LIG 1 -5.549 2.592 0.107 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -6.065 2.139 -0.640 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -3.870 2.152 1.608 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 -5.024 3.899 -0.230 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C LIG 1 -5.958 4.621 -1.170 0.00 0.00 +0.058 A ATOM 46 N LIG 1 -5.981 4.184 -2.457 0.00 0.00 -0.258 NA ATOM 47 C LIG 1 -6.841 4.791 -3.305 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -7.703 5.806 -2.928 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -7.682 6.230 -1.604 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -6.799 5.632 -0.708 0.00 0.00 +0.025 A ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 -6.538 0.330 2.217 0.00 0.00 +0.015 C ATOM 52 C LIG 1 -5.977 0.559 3.627 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -8.540 -1.041 3.061 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -7.333 -0.991 2.132 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 39 51 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 55 ATOM 55 C LIG 1 -2.787 -3.342 1.472 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -3.268 -3.167 2.913 0.00 0.00 +0.008 C ATOM 57 C LIG 1 -3.785 -4.209 0.696 0.00 0.00 +0.008 C ENDBRANCH 34 55 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 0.615 -3.422 -0.355 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 1.242 -3.733 -1.738 0.00 0.00 -0.009 C ATOM 60 C LIG 1 0.582 -2.978 -2.904 0.00 0.00 +0.003 C ATOM 61 C LIG 1 -0.824 -3.483 -3.224 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -0.829 -4.985 -3.490 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -0.190 -5.770 -2.350 0.00 0.00 +0.000 C ATOM 64 C LIG 1 1.209 -5.249 -2.019 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 22