REMARK Name = BDB060273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.481 0.006 -0.612 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.876 -0.570 -0.305 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.860 0.167 -0.221 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.968 -1.942 -0.332 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.183 -2.441 0.088 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -7.259 -2.611 -0.141 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -7.139 -3.504 1.110 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -6.044 -4.007 1.389 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -8.271 -3.780 1.841 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -9.604 -3.175 1.707 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -10.514 -4.101 2.503 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -9.613 -4.612 3.621 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -9.617 -3.713 4.637 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -9.622 -1.743 2.259 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -8.912 -1.404 3.215 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -10.401 -0.780 1.709 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -10.303 0.073 2.259 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -11.361 -0.671 0.605 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -12.799 -1.070 0.968 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -13.032 -1.940 1.808 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -13.835 -0.528 0.252 0.00 0.00 -0.300 N ATOM 22 H LIG 1 -14.733 -0.817 0.629 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -13.851 0.779 -0.430 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -14.393 1.796 0.591 0.00 0.00 +0.236 C ATOM 25 O LIG 1 -15.372 1.529 1.293 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -13.795 3.006 0.747 0.00 0.00 -0.305 N ATOM 27 H LIG 1 -14.266 3.623 1.407 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -12.603 3.557 0.112 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -12.141 4.745 0.971 0.00 0.00 +0.231 C ATOM 30 O LIG 1 -12.953 5.392 1.638 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -10.837 5.142 1.013 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -10.728 5.925 1.644 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -9.620 4.383 0.707 0.00 0.00 +0.159 C ATOM 34 C LIG 1 -9.453 4.087 -0.809 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -10.319 4.345 -1.641 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -8.233 3.553 -1.165 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -7.683 3.093 -0.444 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -8.001 3.032 -2.515 0.00 0.00 +0.176 C ATOM 39 C LIG 1 -6.506 3.098 -2.886 0.00 0.00 +0.136 C ATOM 40 N LIG 1 -5.637 3.278 -1.723 0.00 0.00 -0.313 N ATOM 41 H LIG 1 -5.830 4.112 -1.175 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.333 2.923 -1.577 0.00 0.00 +0.213 C ATOM 43 O LIG 1 -3.651 3.569 -0.782 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 -3.760 1.758 -2.351 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -8.223 -4.668 2.998 0.00 0.00 +0.145 C ATOM 46 C LIG 1 -4.465 0.428 -2.095 0.00 0.00 +0.041 C ENDROOT BRANCH 38 47 ATOM 47 C LIG 1 -8.590 1.604 -2.585 0.00 0.00 +0.232 C ATOM 48 O LIG 1 -9.357 1.145 -1.740 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -8.339 0.873 -3.715 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -8.895 0.020 -3.739 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -8.316 1.371 -4.600 0.00 0.00 +0.145 HD ENDBRANCH 38 47 BRANCH 1 53 ATOM 52 C LIG 1 -2.249 -0.501 0.302 0.00 0.00 +0.231 C ATOM 53 N LIG 1 -3.393 -0.932 -0.331 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -3.379 -1.819 -0.823 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -2.129 0.633 0.765 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 -1.134 -1.538 0.409 0.00 0.00 +0.200 C BRANCH 56 58 ATOM 57 C LIG 1 1.335 -1.375 0.430 0.00 0.00 +0.234 C ATOM 58 N LIG 1 0.100 -0.806 0.596 0.00 0.00 -0.305 N ATOM 59 H LIG 1 0.016 0.097 1.058 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 1.487 -2.531 0.038 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 2.507 -0.398 0.699 0.00 0.00 +0.161 C BRANCH 61 63 ATOM 62 C LIG 1 3.975 -1.704 2.182 0.00 0.00 +0.234 C ATOM 63 N LIG 1 3.731 -1.139 0.945 0.00 0.00 -0.302 N ATOM 64 H LIG 1 4.209 -1.575 0.159 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 3.237 -1.524 3.146 0.00 0.00 -0.274 OA BRANCH 62 68 ATOM 66 C LIG 1 6.803 -1.390 0.697 0.00 0.00 +0.237 C ATOM 67 N LIG 1 6.430 -1.750 1.974 0.00 0.00 -0.288 N ATOM 68 C LIG 1 5.248 -2.582 2.230 0.00 0.00 +0.162 C ATOM 69 C LIG 1 5.508 -3.158 3.622 0.00 0.00 +0.033 C ATOM 70 C LIG 1 6.275 -2.038 4.320 0.00 0.00 +0.021 C ATOM 71 C LIG 1 7.151 -1.470 3.215 0.00 0.00 +0.109 C ATOM 72 O LIG 1 6.192 -1.828 -0.285 0.00 0.00 -0.274 OA BRANCH 66 73 ATOM 73 C LIG 1 8.058 -0.508 0.537 0.00 0.00 +0.159 C BRANCH 73 75 ATOM 74 C LIG 1 10.354 -1.401 0.750 0.00 0.00 +0.234 C ATOM 75 N LIG 1 9.165 -1.330 0.071 0.00 0.00 -0.302 N ATOM 76 H LIG 1 9.150 -1.642 -0.894 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 10.527 -0.911 1.864 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 11.457 -2.194 0.024 0.00 0.00 +0.159 C BRANCH 78 79 ATOM 79 N LIG 1 12.770 -1.720 0.457 0.00 0.00 -0.302 N ATOM 80 H LIG 1 12.952 -1.842 1.442 0.00 0.00 +0.150 HD ATOM 81 C LIG 1 13.273 -0.552 -0.089 0.00 0.00 +0.235 C ATOM 82 O LIG 1 12.714 0.029 -1.026 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C LIG 1 14.640 -0.067 0.444 0.00 0.00 +0.168 C BRANCH 83 84 ATOM 84 N LIG 1 14.893 1.253 -0.143 0.00 0.00 -0.302 N ATOM 85 H LIG 1 14.143 1.640 -0.709 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 16.162 1.760 -0.288 0.00 0.00 +0.230 C ATOM 87 O LIG 1 17.143 1.166 0.156 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 16.270 3.127 -1.020 0.00 0.00 +0.138 C BRANCH 88 89 ATOM 89 N LIG 1 14.961 3.612 -1.485 0.00 0.00 -0.320 NA ATOM 90 H LIG 1 14.563 2.969 -2.163 0.00 0.00 +0.119 HD ATOM 91 H LIG 1 14.323 3.724 -0.701 0.00 0.00 +0.119 HD ENDBRANCH 88 89 BRANCH 88 92 ATOM 92 C LIG 1 16.955 4.133 -0.075 0.00 0.00 +0.031 C BRANCH 92 93 ATOM 93 C LIG 1 17.340 5.516 -0.648 0.00 0.00 -0.015 C ATOM 94 C LIG 1 18.113 5.420 -1.962 0.00 0.00 +0.007 C ATOM 95 C LIG 1 16.153 6.468 -0.790 0.00 0.00 +0.007 C ENDBRANCH 92 93 ENDBRANCH 88 92 ENDBRANCH 86 88 ENDBRANCH 83 84 BRANCH 83 96 ATOM 96 C LIG 1 14.792 -0.065 1.971 0.00 0.00 +0.097 C BRANCH 96 97 ATOM 97 S LIG 1 13.627 1.052 2.819 0.00 0.00 -0.176 S ATOM 98 H LIG 1 14.038 2.177 2.212 0.00 0.00 +0.102 HD ENDBRANCH 96 97 ENDBRANCH 83 96 ENDBRANCH 81 83 ENDBRANCH 78 79 BRANCH 78 99 ATOM 99 C LIG 1 11.277 -3.714 0.172 0.00 0.00 +0.034 C BRANCH 99 101 ATOM 100 C LIG 1 12.013 -4.046 2.612 0.00 0.00 +0.007 C ATOM 101 C LIG 1 10.922 -4.272 1.566 0.00 0.00 -0.015 C ATOM 102 C LIG 1 10.637 -5.773 1.455 0.00 0.00 +0.007 C ENDBRANCH 99 101 ENDBRANCH 78 99 ENDBRANCH 74 78 ENDBRANCH 73 75 BRANCH 73 103 ATOM 103 C LIG 1 7.838 0.730 -0.347 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 7.231 0.577 -1.755 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 7.887 -0.421 -2.706 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 9.325 -0.226 -2.735 0.00 0.00 -0.356 N ATOM 107 H LIG 1 9.591 0.754 -2.815 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 10.190 -1.016 -3.400 0.00 0.00 +0.188 C ATOM 109 N LIG 1 9.990 -2.181 -3.889 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 9.017 -2.455 -3.749 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 11.411 -0.450 -3.485 0.00 0.00 -0.370 N ATOM 112 H LIG 1 11.758 -0.099 -2.589 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 12.074 -1.131 -3.841 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 73 103 ENDBRANCH 66 73 ENDBRANCH 62 68 ENDBRANCH 61 63 BRANCH 61 114 ATOM 114 C LIG 1 2.641 0.619 -0.460 0.00 0.00 +0.012 C ATOM 115 C LIG 1 3.016 -0.028 -1.797 0.00 0.00 +0.009 C ATOM 116 C LIG 1 3.642 1.720 -0.103 0.00 0.00 +0.009 C ENDBRANCH 61 114 ENDBRANCH 57 61 ENDBRANCH 56 58 ENDBRANCH 52 56 ENDBRANCH 1 53 BRANCH 23 117 ATOM 117 C LIG 1 -14.695 0.770 -1.723 0.00 0.00 +0.141 C ATOM 118 C LIG 1 -16.203 0.661 -1.523 0.00 0.00 +0.040 C BRANCH 117 119 ATOM 119 O LIG 1 -14.377 1.931 -2.499 0.00 0.00 -0.390 OA ATOM 120 H LIG 1 -15.183 2.224 -2.960 0.00 0.00 +0.210 HD ENDBRANCH 117 119 ENDBRANCH 23 117 BRANCH 6 121 ATOM 121 C LIG 1 -7.610 -3.490 -1.334 0.00 0.00 +0.152 C BRANCH 121 122 ATOM 122 C LIG 1 -7.816 -2.698 -2.598 0.00 0.00 +0.307 C ATOM 123 O LIG 1 -8.861 -2.218 -3.024 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 O LIG 1 -6.671 -2.584 -3.304 0.00 0.00 -0.481 OA ATOM 125 H LIG 1 -6.884 -2.083 -4.120 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 33 126 ATOM 126 C LIG 1 -9.449 3.143 1.598 0.00 0.00 +0.043 C BRANCH 126 127 ATOM 127 C LIG 1 -9.389 3.490 3.088 0.00 0.00 +0.123 C BRANCH 127 128 ATOM 128 C LIG 1 -8.912 2.322 3.909 0.00 0.00 +0.305 C ATOM 129 O LIG 1 -8.110 2.391 4.823 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O LIG 1 -9.507 1.168 3.553 0.00 0.00 -0.481 OA ATOM 131 H LIG 1 -9.057 0.438 4.057 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 33 126 BRANCH 18 132 ATOM 132 C LIG 1 -10.926 -1.212 -0.765 0.00 0.00 +0.043 C BRANCH 132 133 ATOM 133 C LIG 1 -11.410 -2.607 -1.157 0.00 0.00 +0.123 C BRANCH 133 134 ATOM 134 C LIG 1 -12.259 -2.567 -2.398 0.00 0.00 +0.305 C ATOM 135 O LIG 1 -13.463 -2.792 -2.394 0.00 0.00 -0.251 OA BRANCH 134 136 ATOM 136 O LIG 1 -11.563 -2.280 -3.520 0.00 0.00 -0.481 OA ATOM 137 H LIG 1 -10.590 -2.160 -3.378 0.00 0.00 +0.295 HD ENDBRANCH 134 136 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 18 132 TORSDOF 41