REMARK Name = BDB043452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 -0.151 0.556 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.591 -1.151 0.259 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.362 -0.819 -0.276 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.316 -0.625 -1.270 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.827 -1.040 1.459 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.611 -1.747 -0.745 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -4.843 -2.300 0.511 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.647 -2.549 -0.077 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.443 -3.539 -0.014 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.474 -3.308 0.860 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.452 -0.879 0.666 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -7.265 -1.402 2.316 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.860 -1.050 1.039 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.484 -1.379 0.312 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -6.520 -1.393 3.293 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.700 -1.966 2.404 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -9.954 -0.258 1.146 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.539 -1.574 1.256 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -10.269 -2.245 1.022 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -9.467 0.652 1.816 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -11.048 -0.005 0.088 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -13.335 3.007 0.512 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -12.900 1.649 0.031 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -11.632 1.297 0.414 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -11.094 1.896 1.036 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -13.633 0.920 -0.628 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -10.472 0.012 -1.338 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -10.081 -1.356 -1.933 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -9.488 -1.156 -3.331 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.264 -2.322 -2.009 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 -8.569 -3.487 2.504 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -9.882 -4.094 2.889 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -10.966 -3.791 2.415 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -9.771 -5.070 3.803 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -10.684 -5.397 3.951 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -4.672 0.072 1.586 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 -5.405 1.360 1.986 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 -5.775 2.215 0.806 0.00 0.00 +0.305 C ATOM 39 O LIG 1 -5.405 2.065 -0.351 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.563 3.251 1.150 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -6.756 3.740 0.325 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 -3.138 -0.894 -1.908 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 -2.855 0.601 -1.875 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 -3.502 1.263 -3.068 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -3.084 1.130 -4.208 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.612 1.973 -2.786 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -4.857 2.003 -1.828 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 0.548 1.378 0.372 0.00 0.00 +0.236 C ATOM 49 N LIG 1 1.229 2.102 1.328 0.00 0.00 -0.305 N ATOM 50 H LIG 1 1.800 1.574 1.984 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.046 1.898 -0.569 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 1.446 3.530 1.200 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 2.846 3.902 0.685 0.00 0.00 +0.231 C ATOM 54 N LIG 1 3.814 2.931 0.786 0.00 0.00 -0.303 N ATOM 55 H LIG 1 3.525 1.972 0.970 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 3.121 5.049 0.323 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 5.204 3.132 0.371 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 5.796 1.771 -0.070 0.00 0.00 +0.234 C ATOM 59 N LIG 1 6.944 1.864 -0.830 0.00 0.00 -0.302 N ATOM 60 H LIG 1 7.458 2.739 -0.772 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 5.286 0.694 0.242 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 7.792 0.682 -1.050 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 8.846 0.680 0.083 0.00 0.00 +0.234 C ATOM 64 N LIG 1 9.624 -0.453 0.181 0.00 0.00 -0.302 N ATOM 65 H LIG 1 9.725 -1.022 -0.652 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 8.969 1.625 0.866 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 10.746 -0.485 1.112 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 11.944 0.233 0.452 0.00 0.00 +0.231 C ATOM 69 O LIG 1 12.081 0.367 -0.762 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 12.915 0.677 1.307 0.00 0.00 -0.328 N ATOM 71 H LIG 1 12.681 0.898 2.267 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 13.639 1.243 0.880 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 11.143 -1.925 1.473 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 10.267 -2.576 2.563 0.00 0.00 -0.015 C ATOM 75 C LIG 1 10.828 -3.957 2.915 0.00 0.00 +0.007 C ATOM 76 C LIG 1 8.798 -2.710 2.161 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 8.439 0.750 -2.444 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 8.867 -0.595 -2.990 0.00 0.00 -0.045 A ATOM 79 C LIG 1 10.218 -0.857 -3.252 0.00 0.00 +0.004 A ATOM 80 C LIG 1 10.620 -2.109 -3.718 0.00 0.00 +0.000 A ATOM 81 C LIG 1 9.675 -3.107 -3.944 0.00 0.00 +0.000 A ATOM 82 C LIG 1 8.326 -2.851 -3.711 0.00 0.00 +0.000 A ATOM 83 C LIG 1 7.922 -1.600 -3.240 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 6.057 3.713 1.513 0.00 0.00 +0.043 C BRANCH 84 85 ATOM 85 C LIG 1 5.793 5.179 1.839 0.00 0.00 +0.123 C BRANCH 85 86 ATOM 86 C LIG 1 6.221 6.078 0.709 0.00 0.00 +0.305 C ATOM 87 O LIG 1 7.384 6.403 0.519 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 O LIG 1 5.223 6.458 -0.111 0.00 0.00 -0.481 OA ATOM 89 H LIG 1 4.337 6.068 0.102 0.00 0.00 +0.295 HD ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 90 ATOM 90 C LIG 1 2.082 -0.633 0.263 0.00 0.00 +0.141 C ATOM 91 C LIG 1 2.560 -0.322 -1.154 0.00 0.00 +0.040 C BRANCH 90 92 ATOM 92 O LIG 1 2.982 -0.043 1.215 0.00 0.00 -0.390 OA ATOM 93 H LIG 1 3.902 -0.215 0.903 0.00 0.00 +0.210 HD ENDBRANCH 90 92 ENDBRANCH 1 90 TORSDOF 41