REMARK Name = BDB062954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 1.569 -5.970 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.357 0.175 -5.426 0.00 0.00 +0.237 C ATOM 3 N LIG 1 2.275 0.028 -4.412 0.00 0.00 -0.288 N ATOM 4 C LIG 1 3.136 -1.162 -4.439 0.00 0.00 +0.162 C ATOM 5 C LIG 1 4.362 -0.747 -3.600 0.00 0.00 +0.033 C ATOM 6 C LIG 1 3.805 0.315 -2.664 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.853 1.065 -3.578 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.844 -0.840 -5.916 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 2.626 -2.515 -3.906 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.607 -2.505 -2.981 0.00 0.00 -0.301 N ATOM 11 H LIG 1 1.112 -1.635 -2.786 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 3.259 -3.552 -4.139 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.536 -3.611 -2.010 0.00 0.00 +0.176 C ATOM 14 C LIG 1 0.138 -3.716 -1.398 0.00 0.00 +0.235 C ATOM 15 O LIG 1 -0.502 -2.698 -1.106 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -0.435 -4.887 -1.018 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -1.394 -4.696 -0.743 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -0.201 -6.314 -1.299 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -1.187 -7.128 -0.410 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -1.911 -7.990 -0.914 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -1.205 -6.976 0.950 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -1.780 -7.661 1.433 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.642 -5.913 1.799 0.00 0.00 +0.163 C ATOM 24 C LIG 1 0.262 -6.455 2.923 0.00 0.00 +0.234 C ATOM 25 O LIG 1 0.191 -7.624 3.310 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.187 -5.634 3.516 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.765 -6.137 4.187 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 1.441 -4.194 3.377 0.00 0.00 +0.168 C ATOM 29 C LIG 1 1.843 -3.675 1.988 0.00 0.00 +0.127 C ATOM 30 C LIG 1 2.832 -4.569 1.274 0.00 0.00 +0.215 C ATOM 31 O LIG 1 3.501 -5.417 1.861 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 2.974 -4.432 -0.073 0.00 0.00 -0.313 N ATOM 33 H LIG 1 3.716 -5.024 -0.437 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.564 -3.309 -0.890 0.00 0.00 +0.136 C BRANCH 28 35 ATOM 35 C LIG 1 2.457 -3.665 4.410 0.00 0.00 +0.234 C ATOM 36 N LIG 1 3.743 -4.165 4.316 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.950 -4.727 3.484 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 2.145 -2.779 5.207 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 4.835 -3.318 4.796 0.00 0.00 +0.169 C BRANCH 39 40 ATOM 40 C LIG 1 5.184 -2.264 3.712 0.00 0.00 +0.234 C ATOM 41 N LIG 1 5.877 -1.170 4.186 0.00 0.00 -0.303 N ATOM 42 H LIG 1 5.910 -1.036 5.190 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 4.878 -2.407 2.530 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 6.500 -0.118 3.384 0.00 0.00 +0.156 C ATOM 45 C LIG 1 6.005 0.058 1.950 0.00 0.00 +0.038 C BRANCH 44 46 ATOM 46 C LIG 1 6.325 1.232 4.111 0.00 0.00 +0.234 C ATOM 47 N LIG 1 7.358 2.123 3.906 0.00 0.00 -0.302 N ATOM 48 H LIG 1 8.262 1.750 3.647 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 5.333 1.509 4.785 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.368 3.472 4.492 0.00 0.00 +0.169 C BRANCH 50 51 ATOM 51 C LIG 1 7.479 3.342 6.025 0.00 0.00 +0.231 C ATOM 52 O LIG 1 8.543 3.129 6.603 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 6.301 3.295 6.719 0.00 0.00 -0.328 N ATOM 54 H LIG 1 6.391 3.043 7.694 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 5.511 2.854 6.242 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 6.218 4.345 3.988 0.00 0.00 +0.152 C BRANCH 56 57 ATOM 57 C LIG 1 6.497 5.794 4.272 0.00 0.00 +0.307 C ATOM 58 O LIG 1 7.368 6.254 4.987 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 5.638 6.604 3.624 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 5.922 7.513 3.861 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 61 ATOM 61 C LIG 1 6.061 -4.107 5.249 0.00 0.00 +0.152 C BRANCH 61 62 ATOM 62 C LIG 1 6.800 -4.806 4.144 0.00 0.00 +0.307 C ATOM 63 O LIG 1 6.576 -4.777 2.949 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 7.838 -5.522 4.621 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 8.189 -5.989 3.837 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 39 61 ENDBRANCH 36 39 ENDBRANCH 28 35 BRANCH 18 66 ATOM 66 C LIG 1 1.212 -6.868 -1.068 0.00 0.00 +0.041 C BRANCH 66 67 ATOM 67 C LIG 1 1.379 -8.285 -1.622 0.00 0.00 +0.098 C BRANCH 67 68 ATOM 68 C LIG 1 2.701 -8.903 -1.222 0.00 0.00 +0.211 C ATOM 69 O LIG 1 2.786 -9.968 -0.616 0.00 0.00 -0.276 OA ATOM 70 N LIG 1 3.824 -8.221 -1.595 0.00 0.00 -0.329 N ATOM 71 H LIG 1 4.694 -8.704 -1.399 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 3.811 -7.610 -2.401 0.00 0.00 +0.145 HD ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 18 66 BRANCH 23 73 ATOM 73 C LIG 1 -1.744 -4.957 2.283 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -2.748 -5.564 3.232 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -2.495 -5.608 4.610 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -3.426 -6.175 5.481 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -4.618 -6.699 4.985 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -4.879 -6.662 3.616 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -3.948 -6.097 2.743 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 23 73 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 81 ATOM 80 C LIG 1 -0.221 3.090 -4.293 0.00 0.00 +0.234 C ATOM 81 N LIG 1 -0.239 2.140 -5.282 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -1.114 1.652 -5.443 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 0.803 3.508 -3.759 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -1.614 3.677 -3.928 0.00 0.00 +0.161 C BRANCH 84 85 ATOM 85 N LIG 1 -1.464 4.250 -2.583 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -0.519 4.221 -2.209 0.00 0.00 +0.150 HD ATOM 87 C LIG 1 -2.518 4.244 -1.697 0.00 0.00 +0.234 C ATOM 88 O LIG 1 -3.642 3.856 -2.006 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C LIG 1 -2.236 4.901 -0.329 0.00 0.00 +0.159 C BRANCH 89 90 ATOM 90 N LIG 1 -3.145 6.046 -0.308 0.00 0.00 -0.302 N ATOM 91 H LIG 1 -4.124 5.798 -0.422 0.00 0.00 +0.150 HD ATOM 92 C LIG 1 -2.935 7.320 -0.761 0.00 0.00 +0.236 C ATOM 93 O LIG 1 -3.941 7.970 -1.066 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 CA LIG 1 -1.537 7.980 -0.737 0.00 0.00 +0.184 C BRANCH 94 95 ATOM 95 N LIG 1 -0.483 7.170 -1.353 0.00 0.00 -0.300 N ATOM 96 H LIG 1 -0.703 6.661 -2.203 0.00 0.00 +0.150 HD ATOM 97 C LIG 1 0.839 7.385 -1.012 0.00 0.00 +0.239 C ATOM 98 O LIG 1 1.189 8.255 -0.221 0.00 0.00 -0.273 OA BRANCH 97 99 ATOM 99 C LIG 1 1.833 6.404 -1.647 0.00 0.00 +0.255 C BRANCH 99 100 ATOM 100 O LIG 1 2.618 5.684 -0.701 0.00 0.00 -0.368 OA BRANCH 100 101 ATOM 101 C LIG 1 1.837 4.774 0.075 0.00 0.00 +0.188 C BRANCH 101 102 ATOM 102 C LIG 1 2.730 4.060 1.092 0.00 0.00 +0.188 C BRANCH 102 103 ATOM 103 O LIG 1 2.127 2.847 1.565 0.00 0.00 -0.376 OA BRANCH 103 104 ATOM 104 C LIG 1 2.371 1.757 0.673 0.00 0.00 +0.178 C BRANCH 104 105 ATOM 105 C LIG 1 1.719 0.475 1.187 0.00 0.00 +0.131 C BRANCH 105 106 ATOM 106 N LIG 1 0.260 0.476 1.287 0.00 0.00 -0.324 N ATOM 107 H LIG 1 -0.109 0.733 2.195 0.00 0.00 +0.148 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.671 0.365 0.266 0.00 0.00 +0.135 C ATOM 109 S LIG 1 -0.330 0.654 -1.344 0.00 0.00 -0.019 S BRANCH 108 110 ATOM 110 N LIG 1 -1.876 -0.098 0.796 0.00 0.00 -0.297 N ATOM 111 H LIG 1 -1.710 -0.728 1.570 0.00 0.00 +0.154 HD BRANCH 110 112 ATOM 112 C LIG 1 -3.074 -0.350 0.087 0.00 0.00 +0.033 A ATOM 113 C LIG 1 -3.728 -1.562 0.306 0.00 0.00 +0.038 A ATOM 114 C LIG 1 -4.855 -1.831 -0.451 0.00 0.00 +0.068 A ATOM 115 C LIG 1 -5.588 -3.086 -0.552 0.00 0.00 +0.341 C ATOM 116 O LIG 1 -6.562 -2.909 -1.492 0.00 0.00 -0.440 OA ATOM 117 C LIG 1 -6.576 -1.555 -2.025 0.00 0.00 +0.196 C ATOM 118 C LIG 1 -7.900 -0.910 -1.659 0.00 0.00 +0.047 A ATOM 119 C LIG 1 -8.560 -0.118 -2.604 0.00 0.00 +0.140 A ATOM 120 C LIG 1 -9.759 0.522 -2.291 0.00 0.00 +0.092 A ATOM 121 C LIG 1 -10.319 0.362 -1.030 0.00 0.00 +0.120 A ATOM 122 C LIG 1 -9.696 -0.431 -0.073 0.00 0.00 +0.046 A ATOM 123 O LIG 1 -8.094 0.081 -3.880 0.00 0.00 -0.455 OA ATOM 124 C LIG 1 -7.114 -0.757 -4.354 0.00 0.00 +0.140 A ATOM 125 C LIG 1 -6.874 -0.691 -5.729 0.00 0.00 +0.092 A ATOM 126 C LIG 1 -5.872 -1.478 -6.284 0.00 0.00 +0.120 A ATOM 127 C LIG 1 -5.120 -2.335 -5.491 0.00 0.00 +0.046 A ATOM 128 C LIG 1 -5.363 -2.402 -4.117 0.00 0.00 +0.015 A ATOM 129 C LIG 1 -8.487 -1.059 -0.385 0.00 0.00 +0.015 A ATOM 130 C LIG 1 -6.364 -1.605 -3.531 0.00 0.00 +0.047 A ATOM 131 O LIG 1 -5.330 -4.104 0.054 0.00 0.00 -0.245 OA ATOM 132 C LIG 1 -5.404 -0.928 -1.338 0.00 0.00 +0.019 A ATOM 133 C LIG 1 -4.808 0.310 -1.510 0.00 0.00 +0.011 A ATOM 134 C LIG 1 -3.629 0.582 -0.807 0.00 0.00 +0.024 A BRANCH 121 135 ATOM 135 O LIG 1 -11.497 0.996 -0.770 0.00 0.00 -0.507 OA ATOM 136 H LIG 1 -11.777 0.776 0.136 0.00 0.00 +0.292 HD ENDBRANCH 121 135 BRANCH 126 137 ATOM 137 O LIG 1 -5.590 -1.434 -7.618 0.00 0.00 -0.507 OA ATOM 138 H LIG 1 -6.258 -0.887 -8.062 0.00 0.00 +0.292 HD ENDBRANCH 126 137 ENDBRANCH 110 112 ENDBRANCH 108 110 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 97 99 ENDBRANCH 94 95 BRANCH 94 139 ATOM 139 C LIG 1 -1.620 9.365 -1.417 0.00 0.00 +0.187 C BRANCH 139 140 ATOM 140 O LIG 1 -2.463 10.275 -0.715 0.00 0.00 -0.393 OA ATOM 141 H LIG 1 -3.361 9.884 -0.731 0.00 0.00 +0.209 HD ENDBRANCH 139 140 ENDBRANCH 94 139 ENDBRANCH 92 94 ENDBRANCH 89 90 BRANCH 89 142 ATOM 142 C LIG 1 -2.564 3.892 0.780 0.00 0.00 +0.033 C BRANCH 142 143 ATOM 143 C LIG 1 -1.967 4.236 2.145 0.00 0.00 +0.023 C BRANCH 143 144 ATOM 144 C LIG 1 -2.562 5.486 2.786 0.00 0.00 +0.115 C BRANCH 144 145 ATOM 145 N LIG 1 -1.977 5.714 4.098 0.00 0.00 -0.356 N ATOM 146 H LIG 1 -2.218 5.001 4.776 0.00 0.00 +0.162 HD BRANCH 145 147 ATOM 147 C LIG 1 -0.705 6.159 4.234 0.00 0.00 +0.188 C ATOM 148 N LIG 1 0.051 6.513 3.264 0.00 0.00 -0.269 NA ATOM 149 H LIG 1 0.962 6.818 3.610 0.00 0.00 +0.190 HD BRANCH 147 150 ATOM 150 N LIG 1 -0.339 6.189 5.530 0.00 0.00 -0.370 N ATOM 151 H LIG 1 0.516 6.692 5.717 0.00 0.00 +0.159 HD ATOM 152 H LIG 1 -1.092 6.530 6.119 0.00 0.00 +0.159 HD ENDBRANCH 147 150 ENDBRANCH 145 147 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 89 142 ENDBRANCH 87 89 ENDBRANCH 84 85 BRANCH 84 154 ATOM 153 C LIG 1 -3.110 5.720 -4.500 0.00 0.00 +0.009 C ATOM 154 C LIG 1 -2.040 4.736 -4.988 0.00 0.00 +0.012 C ATOM 155 C LIG 1 -2.562 4.071 -6.271 0.00 0.00 +0.009 C ENDBRANCH 84 154 ENDBRANCH 80 84 ENDBRANCH 1 81 BRANCH 1 156 ATOM 156 C LIG 1 2.035 2.575 -6.380 0.00 0.00 +0.012 C ATOM 157 C LIG 1 1.466 3.718 -7.241 0.00 0.00 +0.009 C ATOM 158 C LIG 1 3.157 1.895 -7.174 0.00 0.00 +0.009 C ENDBRANCH 1 156 TORSDOF 51