REMARK Name = BDB048958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.809 -0.423 0.971 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.767 -0.535 2.077 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.449 -0.221 2.986 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.991 -1.142 1.898 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -4.306 -1.655 0.825 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.862 -1.263 3.168 0.00 0.00 +0.162 C ATOM 7 N LIG 1 -6.284 -1.577 2.984 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -6.989 -0.834 2.024 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -6.564 0.224 1.541 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -6.877 -1.519 4.310 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -6.089 -0.426 5.048 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -4.885 -0.100 4.151 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 C LIG 1 -8.364 -1.413 1.630 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 N LIG 1 -9.310 -0.304 1.783 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -8.953 0.618 1.552 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -10.671 -0.508 1.830 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -11.184 -1.625 1.784 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -11.507 0.767 2.035 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 N LIG 1 -12.690 0.639 1.204 0.00 0.00 -0.270 N ATOM 20 H LIG 1 -13.133 -0.269 1.127 0.00 0.00 +0.153 HD ATOM 21 C LIG 1 -13.083 1.593 0.320 0.00 0.00 +0.401 C ATOM 22 O LIG 1 -12.575 2.700 0.210 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O LIG 1 -14.125 1.124 -0.401 0.00 0.00 -0.446 OA BRANCH 23 24 ATOM 24 C LIG 1 -14.685 2.043 -1.350 0.00 0.00 +0.269 C BRANCH 24 25 ATOM 25 C LIG 1 -14.197 1.803 -2.761 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -13.584 0.603 -3.149 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -13.161 0.418 -4.471 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -13.365 1.418 -5.422 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -13.988 2.608 -5.052 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -14.399 2.800 -3.732 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 31 ATOM 31 C LIG 1 -11.867 0.864 3.524 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -12.710 2.078 3.919 0.00 0.00 +0.026 C BRANCH 32 33 ATOM 33 C LIG 1 -12.009 3.416 3.682 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 N LIG 1 -12.767 4.451 4.378 0.00 0.00 -0.253 NA ATOM 35 C LIG 1 -12.426 5.673 4.214 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 N LIG 1 -13.089 6.654 4.861 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -13.711 6.244 5.554 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -12.455 7.305 5.312 0.00 0.00 +0.159 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 N LIG 1 -11.433 6.206 3.469 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -11.024 5.563 2.800 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -11.727 7.053 2.999 0.00 0.00 +0.159 HD ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 18 31 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 42 ATOM 42 C LIG 1 -8.324 -1.934 0.186 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -7.474 -3.204 0.053 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -7.338 -3.663 -1.399 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 N LIG 1 -8.610 -4.224 -1.845 0.00 0.00 -0.253 NA ATOM 46 C LIG 1 -8.740 -4.515 -3.084 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 N LIG 1 -7.865 -4.383 -4.106 0.00 0.00 -0.370 N ATOM 48 H LIG 1 -6.905 -4.256 -3.810 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 -7.944 -5.140 -4.775 0.00 0.00 +0.159 HD ENDBRANCH 46 47 BRANCH 46 50 ATOM 50 N LIG 1 -9.902 -5.033 -3.535 0.00 0.00 -0.370 N ATOM 51 H LIG 1 -10.595 -5.006 -2.796 0.00 0.00 +0.159 HD ATOM 52 H LIG 1 -10.241 -4.556 -4.365 0.00 0.00 +0.159 HD ENDBRANCH 46 50 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 13 42 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 55 ATOM 53 N LIG 1 0.631 -0.508 0.719 0.00 0.00 -0.302 N ATOM 54 H LIG 1 0.430 -1.021 -0.140 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -0.403 -0.265 1.583 0.00 0.00 +0.234 C ATOM 56 O LIG 1 -0.229 0.093 2.751 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 2.038 -0.555 1.131 0.00 0.00 +0.165 C BRANCH 57 60 ATOM 58 N LIG 1 4.237 -0.578 -0.074 0.00 0.00 -0.302 N ATOM 59 H LIG 1 4.575 -1.242 0.618 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 2.908 -0.218 -0.109 0.00 0.00 +0.234 C ATOM 61 O LIG 1 2.462 0.431 -1.058 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 5.066 -0.488 -1.287 0.00 0.00 +0.160 C BRANCH 62 63 ATOM 63 P LIG 1 6.801 -0.487 -0.750 0.00 0.00 +0.222 P ATOM 64 O LIG 1 7.779 -0.922 -1.787 0.00 0.00 -0.289 OA BRANCH 63 65 ATOM 65 O LIG 1 6.818 -1.488 0.521 0.00 0.00 -0.342 OA ATOM 66 H LIG 1 7.751 -1.651 0.819 0.00 0.00 +0.218 HD ENDBRANCH 63 65 BRANCH 63 67 ATOM 67 C LIG 1 7.131 1.144 -0.082 0.00 0.00 +0.112 C BRANCH 67 68 ATOM 68 C LIG 1 8.186 1.263 1.033 0.00 0.00 +0.087 C BRANCH 68 71 ATOM 69 N LIG 1 10.293 0.963 -0.158 0.00 0.00 -0.303 N ATOM 70 H LIG 1 10.281 1.977 -0.240 0.00 0.00 +0.149 HD ATOM 71 C LIG 1 9.366 0.362 0.657 0.00 0.00 +0.217 C ATOM 72 O LIG 1 9.402 -0.818 0.998 0.00 0.00 -0.275 OA BRANCH 69 73 ATOM 73 C LIG 1 11.567 0.342 -0.524 0.00 0.00 +0.162 C BRANCH 73 74 ATOM 74 C LIG 1 12.667 1.421 -0.373 0.00 0.00 +0.234 C ATOM 75 N LIG 1 13.951 0.976 -0.570 0.00 0.00 -0.302 N ATOM 76 H LIG 1 14.138 -0.021 -0.487 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 12.404 2.594 -0.101 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 15.107 1.821 -0.295 0.00 0.00 +0.164 C BRANCH 78 79 ATOM 79 C LIG 1 16.248 1.489 -1.273 0.00 0.00 +0.231 C ATOM 80 O LIG 1 16.372 0.430 -1.877 0.00 0.00 -0.274 OA ATOM 81 N LIG 1 17.184 2.474 -1.429 0.00 0.00 -0.328 N ATOM 82 H LIG 1 17.851 2.297 -2.171 0.00 0.00 +0.145 HD ATOM 83 H LIG 1 16.933 3.444 -1.283 0.00 0.00 +0.145 HD ENDBRANCH 78 79 BRANCH 78 84 ATOM 84 C LIG 1 15.578 1.705 1.161 0.00 0.00 +0.088 C BRANCH 84 85 ATOM 85 C LIG 1 16.013 0.325 1.540 0.00 0.00 +0.061 A ATOM 86 N LIG 1 15.153 -0.746 1.418 0.00 0.00 -0.241 NA ATOM 87 C LIG 1 15.848 -1.796 1.793 0.00 0.00 +0.196 A ATOM 88 N LIG 1 17.117 -1.452 2.159 0.00 0.00 -0.351 N ATOM 89 H LIG 1 17.835 -2.088 2.478 0.00 0.00 +0.166 HD ATOM 90 C LIG 1 17.236 -0.097 2.010 0.00 0.00 +0.107 A ENDBRANCH 84 85 ENDBRANCH 78 84 ENDBRANCH 75 78 ENDBRANCH 73 74 BRANCH 73 91 ATOM 91 C LIG 1 11.569 -0.297 -1.940 0.00 0.00 +0.015 C ATOM 92 C LIG 1 11.135 -1.766 -1.852 0.00 0.00 +0.010 C BRANCH 91 94 ATOM 93 C LIG 1 11.210 1.845 -3.328 0.00 0.00 +0.004 C ATOM 94 C LIG 1 10.732 0.435 -3.010 0.00 0.00 +0.002 C ENDBRANCH 91 94 ENDBRANCH 73 91 ENDBRANCH 69 73 ENDBRANCH 68 71 BRANCH 68 95 ATOM 95 C LIG 1 7.669 0.927 2.463 0.00 0.00 -0.005 C ATOM 96 C LIG 1 6.418 1.724 2.848 0.00 0.00 +0.008 C ATOM 97 C LIG 1 8.761 1.198 3.512 0.00 0.00 +0.008 C ENDBRANCH 68 95 ENDBRANCH 67 68 ENDBRANCH 63 67 ENDBRANCH 62 63 BRANCH 62 98 ATOM 98 C LIG 1 4.735 -1.648 -2.251 0.00 0.00 +0.035 C BRANCH 98 99 ATOM 99 C LIG 1 4.689 -1.292 -3.755 0.00 0.00 -0.015 C ATOM 100 C LIG 1 6.010 -0.755 -4.298 0.00 0.00 +0.007 C ATOM 101 C LIG 1 3.547 -0.332 -4.090 0.00 0.00 +0.007 C ENDBRANCH 98 99 ENDBRANCH 62 98 ENDBRANCH 58 62 ENDBRANCH 57 60 BRANCH 57 102 ATOM 102 C LIG 1 2.372 -1.890 1.812 0.00 0.00 +0.088 C BRANCH 102 103 ATOM 103 C LIG 1 2.329 -3.075 0.903 0.00 0.00 +0.061 A ATOM 104 N LIG 1 1.466 -3.123 -0.168 0.00 0.00 -0.241 NA ATOM 105 C LIG 1 1.685 -4.280 -0.749 0.00 0.00 +0.196 A ATOM 106 N LIG 1 2.655 -4.986 -0.100 0.00 0.00 -0.351 N ATOM 107 H LIG 1 3.000 -5.899 -0.362 0.00 0.00 +0.166 HD ATOM 108 C LIG 1 3.065 -4.236 0.968 0.00 0.00 +0.107 A ENDBRANCH 102 103 ENDBRANCH 57 102 ENDBRANCH 53 57 ENDBRANCH 1 55 BRANCH 1 109 ATOM 109 C LIG 1 -2.144 0.780 0.069 0.00 0.00 +0.067 C BRANCH 109 110 ATOM 110 C LIG 1 -1.919 0.490 -1.397 0.00 0.00 -0.045 A ATOM 111 C LIG 1 -0.744 0.899 -2.040 0.00 0.00 +0.004 A ATOM 112 C LIG 1 -0.538 0.606 -3.390 0.00 0.00 +0.000 A ATOM 113 C LIG 1 -1.508 -0.089 -4.112 0.00 0.00 +0.000 A ATOM 114 C LIG 1 -2.684 -0.494 -3.483 0.00 0.00 +0.000 A ATOM 115 C LIG 1 -2.885 -0.213 -2.131 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 1 109 TORSDOF 45