REMARK Name = BDB063011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.115 -4.560 -0.752 0.00 0.00 +0.169 C ATOM 2 C LIG 1 6.315 -4.004 -1.546 0.00 0.00 +0.235 C ATOM 3 O LIG 1 6.445 -4.226 -2.757 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 7.272 -3.264 -0.926 0.00 0.00 -0.302 N ATOM 5 H LIG 1 7.949 -2.892 -1.583 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 7.402 -2.904 0.491 0.00 0.00 +0.159 C ATOM 7 C LIG 1 7.896 -1.448 0.709 0.00 0.00 +0.234 C ATOM 8 O LIG 1 8.075 -0.945 1.816 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 7.965 -0.726 -0.454 0.00 0.00 -0.302 N ATOM 10 H LIG 1 8.725 -0.982 -1.081 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 7.505 0.669 -0.530 0.00 0.00 +0.163 C ATOM 12 C LIG 1 6.000 0.635 -0.120 0.00 0.00 +0.237 C ATOM 13 O LIG 1 5.313 -0.374 -0.335 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 5.412 1.694 0.566 0.00 0.00 -0.288 N ATOM 15 C LIG 1 5.990 2.994 0.884 0.00 0.00 +0.162 C ATOM 16 C LIG 1 6.696 2.752 2.211 0.00 0.00 +0.033 C ATOM 17 C LIG 1 5.799 1.693 2.887 0.00 0.00 +0.021 C ATOM 18 C LIG 1 6.676 3.837 -0.193 0.00 0.00 +0.234 C ATOM 19 O LIG 1 7.860 4.167 -0.108 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 5.939 4.312 -1.252 0.00 0.00 -0.303 N ATOM 21 H LIG 1 6.542 4.803 -1.904 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 4.730 3.699 -1.833 0.00 0.00 +0.156 C ATOM 23 C LIG 1 4.407 4.360 -3.171 0.00 0.00 +0.038 C ATOM 24 C LIG 1 3.495 3.810 -0.926 0.00 0.00 +0.234 C ATOM 25 O LIG 1 2.697 2.881 -0.804 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.310 5.037 -0.315 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.697 5.838 -0.802 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.089 5.248 0.445 0.00 0.00 +0.159 C ATOM 29 C LIG 1 0.947 5.731 -0.474 0.00 0.00 +0.234 C ATOM 30 O LIG 1 1.153 6.544 -1.376 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 -0.336 5.317 -0.201 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -0.971 5.798 -0.838 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -0.673 3.889 0.000 0.00 0.00 +0.169 C ATOM 34 C LIG 1 -0.651 3.429 1.468 0.00 0.00 +0.101 C ATOM 35 S LIG 1 -0.919 1.642 1.729 0.00 0.00 -0.154 S ATOM 36 C LIG 1 0.597 0.933 0.968 0.00 0.00 +0.104 C ATOM 37 C LIG 1 0.520 -0.569 0.776 0.00 0.00 -0.037 A ATOM 38 C LIG 1 -0.138 -1.401 1.691 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -0.346 -2.762 1.422 0.00 0.00 -0.037 A ATOM 40 C LIG 1 -1.256 -3.564 2.311 0.00 0.00 +0.106 C ATOM 41 S LIG 1 -2.991 -3.011 2.095 0.00 0.00 -0.125 S ATOM 42 C LIG 1 -3.858 -4.561 2.409 0.00 0.00 +0.218 C ATOM 43 N LIG 1 -5.237 -4.295 2.808 0.00 0.00 -0.294 N ATOM 44 H LIG 1 -5.320 -4.068 3.794 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -6.241 -3.643 2.144 0.00 0.00 +0.235 C ATOM 46 C LIG 1 -6.400 -3.738 0.613 0.00 0.00 +0.163 C ATOM 47 N LIG 1 -7.372 -2.736 0.141 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -8.335 -2.926 0.378 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -7.033 -1.444 -0.199 0.00 0.00 +0.234 C ATOM 50 C LIG 1 -8.241 -0.586 -0.637 0.00 0.00 +0.168 C ATOM 51 N LIG 1 -7.904 0.847 -0.728 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -6.991 1.050 -1.125 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -8.326 1.727 0.250 0.00 0.00 +0.234 C ATOM 54 C LIG 1 -8.339 3.228 -0.163 0.00 0.00 +0.159 C ATOM 55 N LIG 1 -7.482 3.530 -1.319 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -7.469 2.849 -2.067 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 -6.552 4.512 -1.503 0.00 0.00 +0.234 C ATOM 58 C LIG 1 -6.436 5.701 -0.528 0.00 0.00 +0.165 C ATOM 59 N LIG 1 -5.179 6.447 -0.760 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -5.204 7.128 -1.512 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 -3.915 6.328 -0.291 0.00 0.00 +0.236 C ATOM 62 C LIG 1 -3.453 5.205 0.643 0.00 0.00 +0.187 C ATOM 63 N LIG 1 -3.214 4.047 -0.226 0.00 0.00 -0.300 N ATOM 64 H LIG 1 -3.953 3.803 -0.878 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 -3.078 7.110 -0.764 0.00 0.00 -0.274 OA ATOM 66 O LIG 1 -5.807 4.405 -2.478 0.00 0.00 -0.274 OA ATOM 67 O LIG 1 -8.847 1.345 1.297 0.00 0.00 -0.274 OA ATOM 68 O LIG 1 -5.884 -1.017 -0.236 0.00 0.00 -0.274 OA ATOM 69 O LIG 1 -7.087 -3.081 2.850 0.00 0.00 -0.274 OA ATOM 70 C LIG 1 0.209 -3.319 0.267 0.00 0.00 +0.009 A ATOM 71 C LIG 1 0.954 -2.533 -0.626 0.00 0.00 -0.037 A ATOM 72 C LIG 1 1.476 -3.155 -1.896 0.00 0.00 +0.104 C ATOM 73 S LIG 1 3.256 -2.983 -2.216 0.00 0.00 -0.154 S ATOM 74 C LIG 1 1.094 -1.158 -0.364 0.00 0.00 +0.009 A ATOM 75 C LIG 1 -2.021 3.569 -0.694 0.00 0.00 +0.235 C ATOM 76 O LIG 1 -2.052 2.872 -1.712 0.00 0.00 -0.274 OA ATOM 77 C LIG 1 4.793 1.250 1.810 0.00 0.00 +0.109 C ATOM 78 C LIG 1 3.955 -3.560 -0.616 0.00 0.00 +0.101 C ENDROOT BRANCH 1 80 ATOM 79 C LIG 1 5.265 -6.992 -1.110 0.00 0.00 +0.230 C ATOM 80 N LIG 1 4.686 -5.783 -1.439 0.00 0.00 -0.302 N ATOM 81 H LIG 1 4.453 -5.639 -2.418 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 5.955 -7.154 -0.103 0.00 0.00 -0.274 OA BRANCH 79 84 ATOM 83 C LIG 1 5.812 -7.974 -3.361 0.00 0.00 +0.033 C ATOM 84 C LIG 1 4.960 -8.130 -2.107 0.00 0.00 +0.135 C BRANCH 84 85 ATOM 85 N LIG 1 5.236 -9.435 -1.473 0.00 0.00 -0.320 NA ATOM 86 H LIG 1 4.721 -9.465 -0.591 0.00 0.00 +0.119 HD ATOM 87 H LIG 1 6.215 -9.424 -1.173 0.00 0.00 +0.119 HD ENDBRANCH 84 85 ENDBRANCH 79 84 ENDBRANCH 1 80 BRANCH 42 88 ATOM 88 C LIG 1 -3.625 -5.588 1.272 0.00 0.00 +0.244 C ATOM 89 N LIG 1 -3.129 -6.819 1.684 0.00 0.00 -0.302 N ATOM 90 H LIG 1 -2.564 -6.828 2.526 0.00 0.00 +0.150 HD ATOM 91 O LIG 1 -3.898 -5.384 0.090 0.00 0.00 -0.273 OA BRANCH 89 92 ATOM 92 C LIG 1 -2.722 -7.788 0.664 0.00 0.00 +0.156 C ATOM 93 C LIG 1 -2.655 -9.195 1.239 0.00 0.00 +0.038 C BRANCH 92 94 ATOM 94 C LIG 1 -1.330 -7.364 0.162 0.00 0.00 +0.231 C ATOM 95 O LIG 1 -0.446 -6.940 0.906 0.00 0.00 -0.274 OA ATOM 96 N LIG 1 -1.117 -7.489 -1.178 0.00 0.00 -0.328 N ATOM 97 H LIG 1 -1.904 -7.432 -1.813 0.00 0.00 +0.145 HD ATOM 98 H LIG 1 -0.250 -7.091 -1.515 0.00 0.00 +0.145 HD ENDBRANCH 92 94 ENDBRANCH 89 92 ENDBRANCH 42 88 BRANCH 62 99 ATOM 99 C LIG 1 -4.311 4.951 1.905 0.00 0.00 +0.141 C ATOM 100 C LIG 1 -4.935 3.559 1.975 0.00 0.00 +0.040 C BRANCH 99 101 ATOM 101 O LIG 1 -3.471 5.092 3.070 0.00 0.00 -0.390 OA ATOM 102 H LIG 1 -4.003 4.835 3.845 0.00 0.00 +0.210 HD ENDBRANCH 99 101 ENDBRANCH 62 99 BRANCH 6 103 ATOM 103 C LIG 1 8.218 -3.935 1.281 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 9.576 -4.266 0.650 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 10.345 -5.316 1.452 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 10.820 -4.753 2.706 0.00 0.00 -0.356 N ATOM 107 H LIG 1 11.193 -3.816 2.582 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 11.516 -5.480 3.608 0.00 0.00 +0.188 C ATOM 109 N LIG 1 12.512 -5.031 4.279 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 12.688 -4.058 4.023 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 11.109 -6.750 3.783 0.00 0.00 -0.370 N ATOM 112 H LIG 1 10.103 -6.823 3.861 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 11.563 -7.139 4.603 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 6 103 BRANCH 46 114 ATOM 114 C LIG 1 -6.869 -5.164 0.217 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -8.261 -5.568 0.672 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -8.515 -5.929 2.004 0.00 0.00 +0.007 A ATOM 117 C LIG 1 -9.801 -6.291 2.414 0.00 0.00 +0.045 A ATOM 118 C LIG 1 -10.837 -6.301 1.490 0.00 0.00 +0.117 A ATOM 119 C LIG 1 -10.608 -5.955 0.164 0.00 0.00 +0.045 A ATOM 120 C LIG 1 -9.321 -5.595 -0.243 0.00 0.00 +0.007 A BRANCH 118 121 ATOM 121 O LIG 1 -12.105 -6.648 1.856 0.00 0.00 -0.507 OA ATOM 122 H LIG 1 -12.086 -6.928 2.786 0.00 0.00 +0.292 HD ENDBRANCH 118 121 ENDBRANCH 114 115 ENDBRANCH 46 114 BRANCH 50 123 ATOM 123 C LIG 1 -8.726 -1.058 -2.015 0.00 0.00 +0.127 C BRANCH 123 124 ATOM 124 C LIG 1 -9.911 -1.985 -1.901 0.00 0.00 +0.213 C ATOM 125 O LIG 1 -9.896 -3.135 -2.323 0.00 0.00 -0.276 OA ATOM 126 N LIG 1 -11.032 -1.460 -1.337 0.00 0.00 -0.329 N ATOM 127 H LIG 1 -11.834 -2.072 -1.235 0.00 0.00 +0.145 HD ATOM 128 H LIG 1 -11.094 -0.527 -0.952 0.00 0.00 +0.145 HD ENDBRANCH 123 124 ENDBRANCH 50 123 BRANCH 54 129 ATOM 129 C LIG 1 -9.818 3.604 -0.422 0.00 0.00 +0.041 C BRANCH 129 130 ATOM 130 C LIG 1 -10.385 3.047 -1.731 0.00 0.00 +0.098 C BRANCH 130 131 ATOM 131 C LIG 1 -11.887 3.236 -1.819 0.00 0.00 +0.211 C ATOM 132 O LIG 1 -12.543 3.954 -1.075 0.00 0.00 -0.276 OA ATOM 133 N LIG 1 -12.478 2.534 -2.825 0.00 0.00 -0.329 N ATOM 134 H LIG 1 -13.474 2.689 -2.960 0.00 0.00 +0.145 HD ATOM 135 H LIG 1 -11.952 2.167 -3.605 0.00 0.00 +0.145 HD ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 54 129 BRANCH 58 136 ATOM 136 C LIG 1 -7.622 6.659 -0.717 0.00 0.00 +0.088 C BRANCH 136 137 ATOM 137 C LIG 1 -7.803 7.544 0.467 0.00 0.00 +0.061 A ATOM 138 N LIG 1 -7.965 6.999 1.719 0.00 0.00 -0.241 NA ATOM 139 C LIG 1 -8.085 8.025 2.533 0.00 0.00 +0.196 A ATOM 140 N LIG 1 -8.010 9.211 1.859 0.00 0.00 -0.351 N ATOM 141 H LIG 1 -8.068 10.134 2.272 0.00 0.00 +0.166 HD ATOM 142 C LIG 1 -7.831 8.921 0.535 0.00 0.00 +0.107 A ENDBRANCH 136 137 ENDBRANCH 58 136 BRANCH 11 143 ATOM 143 C LIG 1 7.714 1.232 -1.950 0.00 0.00 +0.069 C BRANCH 143 144 ATOM 144 C LIG 1 7.552 0.215 -3.048 0.00 0.00 -0.020 A ATOM 145 C LIG 1 8.581 -0.308 -3.899 0.00 0.00 +0.003 A ATOM 146 C LIG 1 8.008 -1.322 -4.667 0.00 0.00 +0.047 A ATOM 147 C LIG 1 8.738 -2.080 -5.589 0.00 0.00 +0.026 A ATOM 148 C LIG 1 10.095 -1.788 -5.743 0.00 0.00 +0.002 A ATOM 149 C LIG 1 10.697 -0.778 -4.998 0.00 0.00 +0.001 A ATOM 150 N LIG 1 6.683 -1.409 -4.310 0.00 0.00 -0.360 N ATOM 151 H LIG 1 6.041 -2.116 -4.640 0.00 0.00 +0.165 HD ATOM 152 C LIG 1 9.955 -0.038 -4.067 0.00 0.00 +0.010 A ATOM 153 C LIG 1 6.385 -0.448 -3.381 0.00 0.00 +0.087 A ENDBRANCH 143 144 ENDBRANCH 11 143 BRANCH 28 154 ATOM 154 C LIG 1 2.286 6.210 1.625 0.00 0.00 +0.033 C BRANCH 154 155 ATOM 155 C LIG 1 2.809 7.604 1.249 0.00 0.00 +0.023 C BRANCH 155 156 ATOM 156 C LIG 1 2.936 8.484 2.495 0.00 0.00 +0.115 C BRANCH 156 157 ATOM 157 N LIG 1 3.517 9.769 2.175 0.00 0.00 -0.356 N ATOM 158 H LIG 1 4.212 10.068 2.856 0.00 0.00 +0.162 HD BRANCH 157 159 ATOM 159 C LIG 1 2.834 10.832 1.692 0.00 0.00 +0.188 C ATOM 160 N LIG 1 1.665 10.871 1.177 0.00 0.00 -0.269 NA ATOM 161 H LIG 1 1.256 9.936 1.150 0.00 0.00 +0.190 HD BRANCH 159 162 ATOM 162 N LIG 1 3.537 11.971 1.827 0.00 0.00 -0.370 N ATOM 163 H LIG 1 4.457 11.874 1.410 0.00 0.00 +0.159 HD ATOM 164 H LIG 1 3.030 12.715 1.357 0.00 0.00 +0.159 HD ENDBRANCH 159 162 ENDBRANCH 157 159 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 28 154 TORSDOF 32