REMARK Name = BDB061463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.795 1.135 0.572 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.721 0.011 1.070 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.739 0.258 1.726 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.442 -1.304 0.840 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.135 -1.834 1.357 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.180 -1.914 -0.478 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.707 -1.932 -0.931 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.068 -0.884 -1.069 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.083 -3.094 -1.294 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.158 -2.872 -1.651 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.173 -4.475 -0.765 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.090 -5.301 -1.494 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.040 -5.348 -2.728 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.227 -6.071 -0.759 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.686 -6.672 -1.381 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.400 -5.582 0.354 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.039 -6.111 0.071 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.210 -7.041 -0.730 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.096 -5.592 0.786 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.166 -4.291 1.444 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.369 -4.365 2.376 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.875 -5.807 2.274 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.157 -3.188 0.361 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.108 -2.568 0.138 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.179 -2.940 -0.506 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.908 -2.209 -1.156 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.614 -3.229 -0.424 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.369 -2.075 0.265 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.346 -2.280 0.979 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.996 -0.809 -0.114 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.286 -0.683 -0.827 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.790 0.386 0.213 0.00 0.00 +0.169 C ATOM 33 C LIG 1 4.826 1.555 -0.084 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.803 1.374 -0.759 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.080 2.825 0.321 0.00 0.00 -0.302 N ATOM 36 H LIG 1 4.335 3.454 0.045 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.115 3.326 1.232 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.576 3.696 2.631 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.206 3.339 3.630 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.461 4.456 2.812 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.350 4.678 3.799 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.807 5.391 1.914 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.121 6.839 2.304 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.899 7.120 3.212 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.505 7.832 1.599 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.747 8.782 1.881 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.531 7.696 0.524 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.275 9.053 -0.126 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.925 10.054 0.183 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.293 9.163 -1.064 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.265 10.081 -1.506 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.446 8.122 -1.659 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.024 8.371 -1.298 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.511 7.539 0.269 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.472 5.777 -0.235 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.452 5.516 -1.369 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.124 5.752 -2.535 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.698 5.050 -1.090 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.310 4.936 -1.899 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.183 4.426 0.146 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.268 3.393 -0.214 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.901 3.411 -1.262 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.324 -6.332 0.954 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.502 2.425 0.740 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.495 2.203 0.713 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.658 8.090 -3.181 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.438 8.838 -3.776 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.016 7.118 -3.861 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.794 6.576 -3.475 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.097 7.085 -4.866 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.894 4.463 0.559 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.237 4.755 1.250 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.257 5.388 0.306 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 8.799 6.684 -0.161 0.00 0.00 -0.356 N ATOM 75 H LIG 1 7.978 6.633 -0.752 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 9.657 7.641 -0.570 0.00 0.00 +0.188 C ATOM 77 N LIG 1 10.703 8.046 0.052 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 10.737 7.566 0.955 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.308 8.203 -1.740 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.031 8.865 -2.019 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.137 7.546 -2.487 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -4.695 5.421 1.202 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.926 6.205 0.808 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.829 7.333 -0.019 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.974 8.049 -0.382 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.218 7.635 0.081 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -8.332 6.522 0.903 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -7.191 5.809 1.268 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -9.361 8.301 -0.251 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -9.123 9.065 -0.804 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 5.232 -3.423 -1.819 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.188 -4.880 -2.288 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.031 -5.077 -3.556 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.253 -6.548 -3.912 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 5.040 -7.210 -4.378 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 4.314 -7.178 -3.659 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 4.657 -6.708 -5.177 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.012 0.460 -0.701 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 8.234 0.996 -0.014 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.940 1.901 -0.436 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 8.550 0.335 1.109 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 9.402 0.706 1.420 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.852 -6.143 1.720 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -1.557 -5.112 2.611 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -1.575 -5.498 4.092 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -2.310 -6.725 4.333 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -3.264 -6.713 3.978 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -1.808 -7.976 4.302 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -2.555 -8.952 3.940 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -2.021 -9.824 3.961 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -0.526 -8.119 4.694 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -0.248 -9.076 4.877 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -0.303 -7.527 5.486 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -4.514 -5.206 -1.009 0.00 0.00 +0.069 C BRANCH 114 115 ATOM 115 C LIG 1 -4.531 -6.673 -0.662 0.00 0.00 -0.010 A ATOM 116 C LIG 1 -4.544 -7.086 0.672 0.00 0.00 +0.127 A ATOM 117 F LIG 1 -4.563 -6.169 1.652 0.00 0.00 -0.205 F ATOM 118 C LIG 1 -4.543 -8.435 1.009 0.00 0.00 +0.038 A ATOM 119 C LIG 1 -4.533 -9.398 0.000 0.00 0.00 +0.003 A ATOM 120 C LIG 1 -4.525 -9.003 -1.338 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.520 -7.647 -1.672 0.00 0.00 +0.006 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 122 ATOM 122 C LIG 1 -6.062 -1.311 -1.595 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -6.318 -2.276 -2.756 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -7.419 -3.295 -2.442 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -7.558 -4.256 -3.524 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -7.795 -5.186 -3.197 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -8.238 -3.937 -4.650 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -8.666 -2.769 -4.947 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -9.166 -2.793 -5.836 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -8.401 -5.008 -5.446 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -7.562 -5.582 -5.478 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -8.686 -4.782 -6.390 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -3.419 1.109 1.261 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -4.057 0.826 3.732 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -3.330 1.678 2.695 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -1.853 1.794 3.095 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34