REMARK Name = BDB062988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.643 1.350 -0.085 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.823 1.232 -0.796 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.948 0.329 -1.240 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.455 2.209 0.777 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.435 0.301 -0.451 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.711 0.268 -1.953 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C LIG 1 -2.628 -0.333 0.513 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.666 0.617 0.270 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -1.894 1.602 0.339 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.454 -1.536 0.327 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.938 0.218 1.097 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 -5.519 -0.484 -0.630 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -5.016 -0.663 0.647 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.971 -1.621 0.981 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.157 0.437 -1.360 0.00 0.00 -0.274 OA BRANCH 12 31 ATOM 16 C LIG 1 -11.047 -3.839 -0.288 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -12.157 -3.145 -1.089 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -12.848 -3.777 -1.894 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -12.486 -1.845 -0.874 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -13.313 -1.680 -1.442 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -11.638 -0.631 -0.807 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -10.506 -0.643 0.250 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -10.646 -1.145 1.363 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -9.302 -0.052 -0.023 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -8.668 -0.098 0.767 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -8.871 0.718 -1.197 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -8.298 -0.115 -2.361 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -8.684 0.120 -3.512 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -7.314 -1.037 -2.223 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -6.949 -1.315 -3.128 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -6.584 -1.518 -1.050 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -5.851 -2.832 -1.371 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -6.713 -3.973 -1.915 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -7.364 -4.852 -0.849 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -8.561 -4.269 -0.100 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -9.706 -3.821 -1.023 0.00 0.00 +0.032 C BRANCH 16 39 ATOM 37 C LIG 1 -12.515 -7.114 0.966 0.00 0.00 +0.109 C ATOM 38 C LIG 1 -11.869 -5.757 1.068 0.00 0.00 +0.211 C ATOM 39 N LIG 1 -11.499 -5.235 -0.145 0.00 0.00 -0.304 N ATOM 40 H LIG 1 -11.952 -5.616 -0.970 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -11.666 -5.205 2.146 0.00 0.00 -0.276 OA ENDBRANCH 16 39 BRANCH 26 42 ATOM 42 C LIG 1 -7.886 1.844 -0.822 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -8.573 3.078 -0.277 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -8.696 3.274 1.108 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -9.349 4.405 1.611 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -9.880 5.345 0.721 0.00 0.00 +0.126 A ATOM 47 C LIG 1 -9.762 5.167 -0.663 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -9.112 4.032 -1.156 0.00 0.00 +0.006 A BRANCH 46 49 ATOM 49 N LIG 1 -10.569 6.523 1.242 0.00 0.00 +0.056 N ATOM 50 O LIG 1 -10.646 7.517 0.505 0.00 0.00 -0.126 OA ATOM 51 O LIG 1 -11.031 6.450 2.392 0.00 0.00 -0.126 OA ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 26 42 BRANCH 21 52 ATOM 52 C LIG 1 -12.633 0.516 -0.480 0.00 0.00 +0.041 C BRANCH 52 53 ATOM 53 C LIG 1 -12.068 1.928 -0.409 0.00 0.00 +0.098 C BRANCH 53 54 ATOM 54 C LIG 1 -13.171 2.932 -0.170 0.00 0.00 +0.211 C ATOM 55 O LIG 1 -14.130 3.062 -0.922 0.00 0.00 -0.276 OA ATOM 56 N LIG 1 -13.021 3.720 0.930 0.00 0.00 -0.329 N ATOM 57 H LIG 1 -12.423 3.452 1.700 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -13.796 4.333 1.153 0.00 0.00 +0.145 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 21 52 ENDBRANCH 12 31 ENDBRANCH 11 13 BRANCH 11 59 ATOM 59 C LIG 1 -3.829 0.270 2.618 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 -4.900 1.149 3.212 0.00 0.00 +0.307 C ATOM 61 O LIG 1 -5.838 1.633 2.598 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 -4.738 1.345 4.540 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 -3.960 0.903 4.934 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 11 59 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 64 ATOM 64 C LIG 1 3.084 1.875 -0.413 0.00 0.00 +0.160 C BRANCH 64 65 ATOM 65 C LIG 1 3.768 0.994 0.668 0.00 0.00 +0.234 C ATOM 66 N LIG 1 5.079 1.308 0.938 0.00 0.00 -0.302 N ATOM 67 H LIG 1 5.524 2.135 0.546 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 3.204 0.034 1.189 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 5.915 0.500 1.825 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C LIG 1 7.135 1.349 2.222 0.00 0.00 +0.231 C ATOM 71 O LIG 1 7.351 2.461 1.744 0.00 0.00 -0.274 OA ATOM 72 N LIG 1 7.984 0.814 3.142 0.00 0.00 -0.328 N ATOM 73 H LIG 1 7.964 -0.158 3.417 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 8.814 1.345 3.373 0.00 0.00 +0.145 HD ENDBRANCH 69 70 BRANCH 69 75 ATOM 75 C LIG 1 6.318 -0.835 1.177 0.00 0.00 +0.032 C BRANCH 75 76 ATOM 76 C LIG 1 7.080 -0.676 -0.146 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 C LIG 1 7.460 -2.042 -0.715 0.00 0.00 +0.019 C BRANCH 77 78 ATOM 78 C LIG 1 8.192 -1.932 -2.048 0.00 0.00 +0.103 C BRANCH 78 79 ATOM 79 N LIG 1 8.682 -3.245 -2.462 0.00 0.00 -0.326 N ATOM 80 H LIG 1 7.943 -3.923 -2.611 0.00 0.00 +0.148 HD BRANCH 79 81 ATOM 81 C LIG 1 9.705 -3.463 -3.323 0.00 0.00 +0.135 C ATOM 82 S LIG 1 9.526 -4.654 -4.479 0.00 0.00 -0.019 S BRANCH 81 83 ATOM 83 N LIG 1 10.836 -2.724 -3.312 0.00 0.00 -0.297 N ATOM 84 H LIG 1 11.358 -2.801 -4.178 0.00 0.00 +0.154 HD BRANCH 83 85 ATOM 85 C LIG 1 11.538 -2.122 -2.245 0.00 0.00 +0.033 A ATOM 86 C LIG 1 11.191 -2.283 -0.905 0.00 0.00 +0.038 A ATOM 87 C LIG 1 11.974 -1.649 0.046 0.00 0.00 +0.068 A ATOM 88 C LIG 1 11.772 -1.615 1.487 0.00 0.00 +0.341 C ATOM 89 O LIG 1 12.814 -0.913 2.016 0.00 0.00 -0.440 OA ATOM 90 C LIG 1 13.736 -0.428 0.996 0.00 0.00 +0.196 C ATOM 91 C LIG 1 13.782 1.084 1.072 0.00 0.00 +0.047 A ATOM 92 C LIG 1 15.018 1.735 0.967 0.00 0.00 +0.140 A ATOM 93 C LIG 1 15.097 3.131 0.985 0.00 0.00 +0.092 A ATOM 94 C LIG 1 13.940 3.883 1.129 0.00 0.00 +0.120 A ATOM 95 C LIG 1 12.702 3.263 1.239 0.00 0.00 +0.046 A ATOM 96 O LIG 1 16.213 1.072 0.831 0.00 0.00 -0.455 OA ATOM 97 C LIG 1 16.245 -0.272 1.109 0.00 0.00 +0.140 A ATOM 98 C LIG 1 17.516 -0.831 1.249 0.00 0.00 +0.092 A ATOM 99 C LIG 1 17.646 -2.181 1.544 0.00 0.00 +0.120 A ATOM 100 C LIG 1 16.524 -2.987 1.692 0.00 0.00 +0.046 A ATOM 101 C LIG 1 15.252 -2.428 1.539 0.00 0.00 +0.015 A ATOM 102 C LIG 1 12.618 1.868 1.203 0.00 0.00 +0.015 A ATOM 103 C LIG 1 15.095 -1.060 1.238 0.00 0.00 +0.047 A ATOM 104 O LIG 1 10.836 -2.097 2.093 0.00 0.00 -0.245 OA ATOM 105 C LIG 1 13.103 -0.922 -0.268 0.00 0.00 +0.019 A ATOM 106 C LIG 1 13.482 -0.776 -1.592 0.00 0.00 +0.011 A ATOM 107 C LIG 1 12.689 -1.374 -2.577 0.00 0.00 +0.024 A BRANCH 99 108 ATOM 108 O LIG 1 18.905 -2.685 1.678 0.00 0.00 -0.507 OA ATOM 109 H LIG 1 18.843 -3.635 1.876 0.00 0.00 +0.292 HD ENDBRANCH 99 108 BRANCH 94 110 ATOM 110 O LIG 1 13.974 5.244 1.167 0.00 0.00 -0.507 OA ATOM 111 H LIG 1 14.903 5.531 1.139 0.00 0.00 +0.292 HD ENDBRANCH 94 110 ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 69 75 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 112 ATOM 112 C LIG 1 3.017 3.363 -0.041 0.00 0.00 +0.057 C BRANCH 112 113 ATOM 113 C LIG 1 2.491 4.241 -1.191 0.00 0.00 +0.208 C BRANCH 113 114 ATOM 114 C LIG 1 3.296 5.515 -1.245 0.00 0.00 +0.319 C ATOM 115 O LIG 1 4.327 5.601 -1.901 0.00 0.00 -0.250 OA BRANCH 114 116 ATOM 116 O LIG 1 2.874 6.525 -0.456 0.00 0.00 -0.480 OA ATOM 117 H LIG 1 2.027 6.335 0.013 0.00 0.00 +0.295 HD ENDBRANCH 114 116 ENDBRANCH 113 114 BRANCH 113 118 ATOM 118 C LIG 1 1.008 4.450 -1.115 0.00 0.00 +0.319 C ATOM 119 O LIG 1 0.162 3.899 -1.800 0.00 0.00 -0.250 OA BRANCH 118 120 ATOM 120 O LIG 1 0.641 5.323 -0.150 0.00 0.00 -0.480 OA ATOM 121 H LIG 1 -0.341 5.236 -0.139 0.00 0.00 +0.295 HD ENDBRANCH 118 120 ENDBRANCH 113 118 ENDBRANCH 112 113 ENDBRANCH 64 112 ENDBRANCH 2 64 TORSDOF 35