REMARK Name = BDB053253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 -0.451 0.198 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.470 -1.754 0.048 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.919 -2.332 1.396 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -2.856 -1.427 2.198 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -3.229 -2.086 3.532 0.00 0.00 +0.002 C BRANCH 5 6 ATOM 6 C LIG 1 -4.125 -1.210 4.418 0.00 0.00 +0.023 C BRANCH 6 7 ATOM 7 C LIG 1 -5.629 -1.433 4.214 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 -6.143 -0.955 2.953 0.00 0.00 -0.251 N ATOM 9 N LIG 1 -6.293 0.361 2.735 0.00 0.00 -0.065 NA ATOM 10 N LIG 1 -6.815 0.506 1.525 0.00 0.00 -0.132 NA ATOM 11 C LIG 1 -6.997 -0.750 0.979 0.00 0.00 +0.107 A ATOM 12 C LIG 1 -6.591 -1.692 1.900 0.00 0.00 +0.135 A BRANCH 11 13 ATOM 13 C LIG 1 -7.595 -0.953 -0.380 0.00 0.00 +0.155 C BRANCH 13 14 ATOM 14 C LIG 1 -6.444 -0.929 -1.373 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -6.261 -2.027 -2.232 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.227 -2.039 -3.172 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.365 -0.950 -3.281 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.538 0.151 -2.447 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.567 0.166 -1.501 0.00 0.00 +0.006 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 N LIG 1 -8.558 0.095 -0.646 0.00 0.00 -0.301 N ATOM 21 H LIG 1 -8.179 1.010 -0.835 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -9.818 0.012 -0.085 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -10.233 -1.020 0.444 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -10.636 1.320 -0.174 0.00 0.00 +0.162 C ATOM 25 N LIG 1 -11.947 1.170 0.447 0.00 0.00 -0.285 N ATOM 26 C LIG 1 -11.931 1.634 1.841 0.00 0.00 +0.077 C ATOM 27 C LIG 1 -12.116 0.539 2.904 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -13.495 -0.114 3.013 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -13.817 -1.071 1.866 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -14.792 -0.505 0.837 0.00 0.00 +0.032 C ATOM 31 C LIG 1 -14.431 0.876 0.291 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -10.525 2.250 2.019 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -13.036 0.884 -0.352 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -12.913 0.639 -1.559 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -10.018 2.476 0.603 0.00 0.00 +0.034 C BRANCH 31 36 ATOM 36 N LIG 1 -15.379 1.246 -0.762 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -15.122 0.986 -1.709 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -16.581 1.851 -0.502 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -16.924 2.180 0.634 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -17.452 2.103 -1.749 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -16.941 3.343 -2.480 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -18.868 2.307 -1.370 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -18.877 2.929 -0.558 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -19.505 1.053 -0.982 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 22 24 ENDBRANCH 13 20 ENDBRANCH 11 13 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 0.174 -0.109 -1.027 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 1.405 -1.011 -1.153 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 2.362 -0.601 -2.276 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 3.030 0.772 -2.130 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C LIG 1 3.817 0.986 -0.834 0.00 0.00 +0.145 C BRANCH 49 53 ATOM 50 C LIG 1 6.787 -1.028 -0.814 0.00 0.00 +0.107 A ATOM 51 N LIG 1 5.983 -1.629 0.127 0.00 0.00 -0.132 NA ATOM 52 N LIG 1 4.848 -0.948 0.209 0.00 0.00 -0.065 NA ATOM 53 N LIG 1 4.925 0.067 -0.661 0.00 0.00 -0.251 N ATOM 54 C LIG 1 6.125 0.080 -1.303 0.00 0.00 +0.135 A BRANCH 50 55 ATOM 55 C LIG 1 8.153 -1.528 -1.169 0.00 0.00 +0.155 C BRANCH 55 56 ATOM 56 C LIG 1 8.031 -2.999 -1.547 0.00 0.00 -0.021 A ATOM 57 C LIG 1 8.236 -3.390 -2.880 0.00 0.00 +0.006 A ATOM 58 C LIG 1 8.167 -4.737 -3.249 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.895 -5.717 -2.296 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.684 -5.351 -0.972 0.00 0.00 +0.000 A ATOM 61 C LIG 1 7.752 -4.005 -0.600 0.00 0.00 +0.006 A ENDBRANCH 55 56 BRANCH 55 63 ATOM 62 C LIG 1 9.868 -0.199 0.007 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.063 -1.315 -0.062 0.00 0.00 -0.301 N ATOM 64 H LIG 1 9.153 -2.052 0.628 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 9.790 0.735 -0.792 0.00 0.00 -0.274 OA BRANCH 62 76 ATOM 66 C LIG 1 14.468 0.741 0.163 0.00 0.00 +0.159 C ATOM 67 C LIG 1 13.056 0.093 0.296 0.00 0.00 +0.237 C ATOM 68 O LIG 1 12.896 -1.020 -0.237 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 11.997 0.654 0.975 0.00 0.00 -0.285 N ATOM 70 C LIG 1 11.798 1.977 1.571 0.00 0.00 +0.077 C ATOM 71 C LIG 1 10.439 1.881 2.309 0.00 0.00 +0.025 C ATOM 72 C LIG 1 10.186 0.385 2.461 0.00 0.00 +0.034 C ATOM 73 C LIG 1 11.747 3.152 0.585 0.00 0.00 +0.022 C ATOM 74 C LIG 1 12.812 3.218 -0.504 0.00 0.00 +0.002 C ATOM 75 C LIG 1 14.238 3.317 0.010 0.00 0.00 +0.002 C ATOM 76 C LIG 1 10.830 -0.199 1.215 0.00 0.00 +0.162 C ATOM 77 C LIG 1 14.765 2.106 0.774 0.00 0.00 +0.032 C BRANCH 66 79 ATOM 78 C LIG 1 16.072 0.520 -1.836 0.00 0.00 +0.230 C ATOM 79 N LIG 1 14.850 0.678 -1.257 0.00 0.00 -0.303 N ATOM 80 H LIG 1 14.094 0.497 -1.911 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 16.126 0.388 -3.067 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 17.358 0.537 -0.983 0.00 0.00 +0.137 C ATOM 83 C LIG 1 18.153 1.782 -1.370 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 19.321 -0.865 -0.519 0.00 0.00 +0.101 C ATOM 85 N LIG 1 18.064 -0.739 -1.233 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 18.216 -0.823 -2.246 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 66 79 ENDBRANCH 62 76 ENDBRANCH 55 63 ENDBRANCH 50 55 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 27