REMARK Name = BDB053039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.662 -3.601 -4.218 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -0.838 -4.154 -3.131 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -1.272 -4.779 -2.462 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 0.476 -3.755 -2.947 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.054 -3.011 -3.740 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 1.216 -4.360 -1.736 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N UNK A 1 0.456 -4.189 -0.479 0.00 0.00 -0.302 N ATOM 8 H UNK A 1 0.730 -4.862 0.235 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 0.306 -2.910 0.054 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 0.363 -1.884 -0.626 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 0.349 -2.882 1.606 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N UNK A 1 1.769 -2.719 1.910 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 2.167 -1.823 1.659 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 2.653 -3.768 1.792 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 2.287 -4.937 1.776 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 1 4.133 -3.326 1.718 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N UNK A 1 4.189 -2.152 0.841 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 4.080 -1.209 1.202 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 4.482 -2.273 -0.502 0.00 0.00 +0.234 C ATOM 20 O UNK A 1 4.822 -3.355 -0.980 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 4.158 -1.024 -1.368 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N UNK A 1 4.300 0.286 -0.703 0.00 0.00 -0.302 N ATOM 23 H UNK A 1 3.824 1.040 -1.212 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 5.506 0.671 -0.165 0.00 0.00 +0.236 C ATOM 25 O UNK A 1 6.287 -0.179 0.290 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 5.793 2.176 0.055 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 N UNK A 1 7.246 2.283 -0.108 0.00 0.00 -0.300 N ATOM 28 H UNK A 1 7.718 1.646 0.527 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 7.875 2.414 -1.330 0.00 0.00 +0.234 C ATOM 30 O UNK A 1 7.359 2.909 -2.331 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C UNK A 1 9.339 1.891 -1.346 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N UNK A 1 9.856 2.070 -2.701 0.00 0.00 -0.304 N ATOM 33 H UNK A 1 9.332 2.694 -3.305 0.00 0.00 +0.149 HD ATOM 34 C UNK A 0 10.798 1.225 -3.227 0.00 0.00 +0.211 C ATOM 35 O UNK A 0 11.290 0.280 -2.616 0.00 0.00 -0.276 OA ATOM 36 C UNK A 0 11.170 1.537 -4.653 0.00 0.00 +0.109 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C UNK A 1 10.229 2.633 -0.325 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C UNK A 1 10.531 1.838 0.965 0.00 0.00 -0.015 C ATOM 39 C UNK A 1 11.248 2.748 1.967 0.00 0.00 +0.007 C ATOM 40 C UNK A 1 11.386 0.602 0.705 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C UNK A 1 4.860 3.178 -0.651 0.00 0.00 +0.141 C ATOM 42 C UNK A 1 5.343 4.624 -0.631 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 O UNK A 1 4.518 2.746 -1.963 0.00 0.00 -0.390 OA ATOM 44 H UNK A 1 4.846 3.407 -2.609 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 26 41 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 45 ATOM 45 C UNK A 1 4.908 -1.104 -2.713 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C UNK A 1 4.444 -0.106 -3.753 0.00 0.00 -0.045 A ATOM 47 C UNK A 1 3.084 0.046 -4.067 0.00 0.00 +0.004 A ATOM 48 C UNK A 1 2.672 0.987 -5.013 0.00 0.00 +0.000 A ATOM 49 C UNK A 1 3.617 1.759 -5.686 0.00 0.00 +0.000 A ATOM 50 C UNK A 1 4.971 1.579 -5.420 0.00 0.00 +0.000 A ATOM 51 C UNK A 1 5.384 0.662 -4.453 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 21 45 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 52 ATOM 52 C UNK A 1 4.749 -2.988 3.072 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 4.671 -4.082 4.143 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 5.098 -5.493 3.733 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C UNK A 1 6.482 -5.596 3.091 0.00 0.00 +0.104 C BRANCH 55 56 ATOM 56 N UNK A 1 6.976 -6.962 3.117 0.00 0.00 -0.316 N ATOM 57 H UNK A 1 7.418 -7.261 3.979 0.00 0.00 +0.149 HD ATOM 58 C UNK A 1 6.460 -8.027 2.433 0.00 0.00 +0.210 C ATOM 59 O UNK A 1 6.604 -9.156 2.903 0.00 0.00 -0.276 OA ATOM 60 C UNK A 1 5.715 -7.768 1.152 0.00 0.00 +0.109 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 16 52 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 61 ATOM 61 C UNK A 1 -0.519 -1.756 2.199 0.00 0.00 +0.033 C BRANCH 61 62 ATOM 62 C UNK A 1 0.204 -0.464 2.600 0.00 0.00 +0.023 C BRANCH 62 63 ATOM 63 C UNK A 1 0.837 -0.553 3.994 0.00 0.00 +0.115 C BRANCH 63 64 ATOM 64 N UNK A 1 1.766 0.557 4.161 0.00 0.00 -0.356 N ATOM 65 H UNK A 1 1.342 1.416 3.820 0.00 0.00 +0.162 HD BRANCH 64 66 ATOM 66 C UNK A 1 2.298 0.846 5.366 0.00 0.00 +0.188 C ATOM 67 N UNK A 1 2.216 2.038 5.835 0.00 0.00 -0.269 NA ATOM 68 H UNK A 1 2.642 2.052 6.762 0.00 0.00 +0.190 HD BRANCH 66 69 ATOM 69 N UNK A 1 2.926 -0.173 5.981 0.00 0.00 -0.370 N ATOM 70 H UNK A 1 3.344 -0.820 5.324 0.00 0.00 +0.159 HD ATOM 71 H UNK A 1 3.608 0.115 6.667 0.00 0.00 +0.159 HD ENDBRANCH 66 69 ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 11 61 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 72 ATOM 72 C UNK A 1 1.502 -5.855 -1.974 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C UNK A 1 2.632 -6.136 -2.937 0.00 0.00 -0.045 A ATOM 74 C UNK A 1 3.966 -6.032 -2.513 0.00 0.00 +0.007 A ATOM 75 C UNK A 1 5.020 -6.312 -3.386 0.00 0.00 +0.045 A ATOM 76 C UNK A 1 4.742 -6.706 -4.689 0.00 0.00 +0.117 A ATOM 77 C UNK A 1 3.435 -6.819 -5.126 0.00 0.00 +0.045 A ATOM 78 C UNK A 1 2.379 -6.528 -4.261 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 O UNK A 1 5.735 -6.985 -5.577 0.00 0.00 -0.507 OA ATOM 80 H UNK A 1 6.591 -6.819 -5.147 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 6 72 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 83 ATOM 81 N UNK A 1 -3.043 -2.726 -2.353 0.00 0.00 -0.302 N ATOM 82 H UNK A 1 -2.282 -3.064 -1.771 0.00 0.00 +0.150 HD ATOM 83 C UNK A 1 -2.869 -2.776 -3.722 0.00 0.00 +0.234 C ATOM 84 O UNK A 1 -3.628 -2.204 -4.504 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C UNK A 1 -3.953 -1.763 -1.738 0.00 0.00 +0.159 C BRANCH 85 88 ATOM 86 N UNK A 1 -4.205 -0.686 0.513 0.00 0.00 -0.302 N ATOM 87 H UNK A 1 -3.967 -0.792 1.497 0.00 0.00 +0.150 HD ATOM 88 C UNK A 1 -3.704 -1.728 -0.219 0.00 0.00 +0.234 C ATOM 89 O UNK A 1 -3.090 -2.636 0.362 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C UNK A 1 -4.175 0.722 0.081 0.00 0.00 +0.159 C BRANCH 90 93 ATOM 91 N UNK A 1 -2.936 2.780 0.669 0.00 0.00 -0.302 N ATOM 92 H UNK A 1 -3.530 3.276 0.014 0.00 0.00 +0.150 HD ATOM 93 C UNK A 1 -3.279 1.507 1.067 0.00 0.00 +0.234 C ATOM 94 O UNK A 1 -2.853 1.000 2.102 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 C UNK A 1 -2.100 3.624 1.520 0.00 0.00 +0.159 C BRANCH 95 98 ATOM 96 N UNK A 1 -2.850 4.602 3.647 0.00 0.00 -0.302 N ATOM 97 H UNK A 1 -2.338 3.811 4.029 0.00 0.00 +0.150 HD ATOM 98 C UNK A 1 -3.068 4.555 2.284 0.00 0.00 +0.234 C ATOM 99 O UNK A 1 -3.915 5.223 1.692 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 C UNK A 1 -3.698 5.320 4.596 0.00 0.00 +0.159 C BRANCH 100 101 ATOM 101 C UNK A 1 -4.848 4.407 5.091 0.00 0.00 +0.234 C ATOM 102 N UNK A 1 -4.452 3.435 6.001 0.00 0.00 -0.301 N ATOM 103 H UNK A 1 -3.472 3.437 6.241 0.00 0.00 +0.150 HD ATOM 104 O UNK A 1 -6.013 4.500 4.703 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 C UNK A 1 -5.336 3.146 7.140 0.00 0.00 +0.184 C BRANCH 105 106 ATOM 106 C UNK A 1 -6.751 2.628 6.821 0.00 0.00 +0.233 C ATOM 107 O UNK A 1 -7.753 2.959 7.456 0.00 0.00 -0.274 OA ATOM 108 N UNK A 1 -6.831 1.637 5.888 0.00 0.00 -0.328 N ATOM 109 H UNK A 1 -7.775 1.344 5.666 0.00 0.00 +0.145 HD ATOM 110 H UNK A 1 -6.247 1.696 5.054 0.00 0.00 +0.145 HD ENDBRANCH 105 106 BRANCH 105 111 ATOM 111 C UNK A 1 -5.383 4.315 8.147 0.00 0.00 +0.187 C BRANCH 111 112 ATOM 112 O UNK A 1 -5.691 5.566 7.528 0.00 0.00 -0.393 OA ATOM 113 H UNK A 1 -6.606 5.489 7.186 0.00 0.00 +0.209 HD ENDBRANCH 111 112 ENDBRANCH 105 111 ENDBRANCH 102 105 ENDBRANCH 100 101 BRANCH 100 114 ATOM 114 C UNK A 1 -4.266 6.674 4.132 0.00 0.00 +0.032 C BRANCH 114 115 ATOM 115 C UNK A 1 -3.187 7.684 3.747 0.00 0.00 +0.004 C BRANCH 115 116 ATOM 116 C UNK A 1 -3.797 8.936 3.106 0.00 0.00 +0.019 C BRANCH 116 117 ATOM 117 C UNK A 1 -3.618 9.005 1.588 0.00 0.00 +0.104 C BRANCH 117 119 ATOM 118 C UNK A 1 -4.578 8.151 -0.474 0.00 0.00 +0.260 C ATOM 119 N UNK A 1 -4.308 7.959 0.866 0.00 0.00 -0.310 N ATOM 120 H UNK A 1 -4.126 6.985 1.134 0.00 0.00 +0.149 HD ATOM 121 O UNK A 1 -4.516 9.199 -1.094 0.00 0.00 -0.269 OA BRANCH 118 125 ATOM 122 N UNK A 1 -4.633 5.058 -2.271 0.00 0.00 -0.212 N ATOM 123 C UNK A 1 -6.069 5.319 -2.431 0.00 0.00 +0.189 C ATOM 124 C UNK A 1 -6.285 6.661 -1.735 0.00 0.00 +0.096 C ATOM 125 C UNK A 1 -4.901 6.897 -1.239 0.00 0.00 +0.123 C ATOM 126 N UNK A 1 -4.007 5.998 -1.501 0.00 0.00 -0.178 NA BRANCH 122 130 ATOM 127 C UNK A 1 -2.362 1.741 -3.548 0.00 0.00 +0.120 A ATOM 128 C UNK A 1 -1.737 2.892 -3.089 0.00 0.00 +0.047 A ATOM 129 C UNK A 1 -2.509 3.988 -2.702 0.00 0.00 +0.028 A ATOM 130 C UNK A 1 -3.915 3.977 -2.749 0.00 0.00 +0.053 A ATOM 131 C UNK A 1 -4.516 2.826 -3.285 0.00 0.00 +0.028 A ATOM 132 C UNK A 1 -3.746 1.725 -3.698 0.00 0.00 +0.047 A BRANCH 127 134 ATOM 133 C UNK A 1 -0.760 0.172 -2.909 0.00 0.00 +0.277 C ATOM 134 O UNK A 1 -1.671 0.621 -3.918 0.00 0.00 -0.495 OA ENDBRANCH 127 134 ENDBRANCH 122 130 BRANCH 123 135 ATOM 135 C UNK A 1 -6.519 5.433 -3.896 0.00 0.00 +0.233 C ATOM 136 O UNK A 1 -5.809 5.815 -4.819 0.00 0.00 -0.274 OA ATOM 137 N UNK A 1 -7.832 5.121 -4.126 0.00 0.00 -0.328 N ATOM 138 H UNK A 1 -8.180 5.285 -5.067 0.00 0.00 +0.145 HD ATOM 139 H UNK A 1 -8.523 5.019 -3.395 0.00 0.00 +0.145 HD ENDBRANCH 123 135 ENDBRANCH 118 125 ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 100 114 ENDBRANCH 96 100 ENDBRANCH 95 98 BRANCH 95 140 ATOM 140 C UNK A 1 -1.133 4.439 0.648 0.00 0.00 +0.034 C BRANCH 140 141 ATOM 141 C UNK A 1 0.126 4.947 1.378 0.00 0.00 -0.015 C ATOM 142 C UNK A 1 0.910 5.877 0.448 0.00 0.00 +0.007 C ATOM 143 C UNK A 1 1.032 3.799 1.829 0.00 0.00 +0.007 C ENDBRANCH 140 141 ENDBRANCH 95 140 ENDBRANCH 91 95 ENDBRANCH 90 93 BRANCH 90 144 ATOM 144 C UNK A 1 -5.570 1.317 -0.127 0.00 0.00 +0.041 C BRANCH 144 145 ATOM 145 C UNK A 1 -6.576 1.034 0.986 0.00 0.00 +0.098 C BRANCH 145 146 ATOM 146 C UNK A 1 -6.270 1.745 2.279 0.00 0.00 +0.211 C ATOM 147 O UNK A 1 -6.000 1.155 3.321 0.00 0.00 -0.276 OA ATOM 148 N UNK A 1 -6.317 3.108 2.221 0.00 0.00 -0.329 N ATOM 149 H UNK A 1 -6.299 3.585 3.128 0.00 0.00 +0.145 HD ATOM 150 H UNK A 1 -6.908 3.556 1.537 0.00 0.00 +0.145 HD ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 90 144 ENDBRANCH 86 90 ENDBRANCH 85 88 BRANCH 85 151 ATOM 151 C UNK A 1 -5.435 -2.015 -2.030 0.00 0.00 +0.033 C BRANCH 151 152 ATOM 152 C UNK A 1 -5.908 -3.447 -1.751 0.00 0.00 +0.023 C BRANCH 152 153 ATOM 153 C UNK A 1 -7.417 -3.622 -1.959 0.00 0.00 +0.115 C BRANCH 153 154 ATOM 154 N UNK A 1 -7.814 -3.304 -3.325 0.00 0.00 -0.356 N ATOM 155 H UNK A 1 -7.179 -3.687 -4.018 0.00 0.00 +0.162 HD BRANCH 154 156 ATOM 156 C UNK A 1 -8.274 -2.078 -3.665 0.00 0.00 +0.188 C ATOM 157 N UNK A 1 -8.601 -1.143 -2.849 0.00 0.00 -0.269 NA ATOM 158 H UNK A 1 -8.891 -0.327 -3.384 0.00 0.00 +0.190 HD BRANCH 156 159 ATOM 159 N UNK A 1 -8.330 -1.938 -5.006 0.00 0.00 -0.370 N ATOM 160 H UNK A 1 -8.726 -2.755 -5.450 0.00 0.00 +0.159 HD ATOM 161 H UNK A 1 -8.796 -1.108 -5.334 0.00 0.00 +0.159 HD ENDBRANCH 156 159 ENDBRANCH 154 156 ENDBRANCH 153 154 ENDBRANCH 152 153 ENDBRANCH 151 152 ENDBRANCH 85 151 ENDBRANCH 81 85 ENDBRANCH 1 83 BRANCH 1 162 ATOM 162 C UNK A 1 -2.103 -4.656 -5.245 0.00 0.00 +0.069 C BRANCH 162 163 ATOM 163 C UNK A 1 -3.111 -5.644 -4.732 0.00 0.00 -0.020 A ATOM 164 C UNK A 1 -2.851 -6.874 -4.050 0.00 0.00 +0.003 A ATOM 165 C UNK A 1 -4.081 -7.435 -3.707 0.00 0.00 +0.047 A ATOM 166 C UNK A 1 -4.186 -8.629 -2.987 0.00 0.00 +0.026 A ATOM 167 C UNK A 1 -3.002 -9.271 -2.615 0.00 0.00 +0.002 A ATOM 168 C UNK A 1 -1.760 -8.749 -2.966 0.00 0.00 +0.001 A ATOM 169 N UNK A 1 -5.058 -6.609 -4.215 0.00 0.00 -0.360 N ATOM 170 H UNK A 1 -6.044 -6.726 -4.046 0.00 0.00 +0.165 HD ATOM 171 C UNK A 1 -1.677 -7.564 -3.701 0.00 0.00 +0.010 A ATOM 172 C UNK A 1 -4.486 -5.522 -4.816 0.00 0.00 +0.087 A ENDBRANCH 162 163 ENDBRANCH 1 162 TORSDOF 68