REMARK Name = BDB062952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.722 0.679 -4.651 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.237 0.823 -4.226 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.545 -0.290 -3.964 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.209 -1.700 -4.199 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.548 -2.410 -4.368 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.571 -1.485 -3.717 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.986 -0.107 -3.939 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.255 1.963 -4.163 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 -0.783 -2.348 -3.214 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -0.573 -2.595 -1.902 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -1.425 -3.029 -1.532 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -1.932 -2.575 -3.619 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 0.609 -3.091 -1.173 0.00 0.00 +0.160 C ATOM 14 C LIG 1 0.279 -4.531 -0.726 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -0.902 -4.824 -0.518 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 1.191 -5.498 -0.462 0.00 0.00 -0.302 N ATOM 17 H LIG 1 0.698 -6.315 -0.101 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 2.659 -5.577 -0.331 0.00 0.00 +0.159 C ATOM 19 C LIG 1 3.052 -5.021 1.052 0.00 0.00 +0.234 C ATOM 20 O LIG 1 3.523 -3.902 1.244 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 2.714 -5.871 2.084 0.00 0.00 -0.302 N ATOM 22 H LIG 1 2.582 -6.857 1.884 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.116 -5.377 3.328 0.00 0.00 +0.163 C ATOM 24 C LIG 1 3.182 -4.852 4.307 0.00 0.00 +0.234 C ATOM 25 O LIG 1 4.144 -5.530 4.670 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.025 -3.592 4.837 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.760 -3.428 5.512 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.706 -2.414 4.008 0.00 0.00 +0.168 C ATOM 29 C LIG 1 1.473 -1.651 4.500 0.00 0.00 +0.127 C ATOM 30 C LIG 1 0.348 -2.112 3.604 0.00 0.00 +0.215 C ATOM 31 O LIG 1 -0.409 -3.025 3.909 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 0.396 -1.539 2.343 0.00 0.00 -0.315 N ATOM 33 H LIG 1 0.047 -0.584 2.349 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -0.055 -2.333 1.206 0.00 0.00 +0.106 C ATOM 35 C LIG 1 0.907 -2.171 0.017 0.00 0.00 +0.050 C BRANCH 28 36 ATOM 36 C LIG 1 3.985 -1.567 3.877 0.00 0.00 +0.234 C ATOM 37 N LIG 1 5.056 -2.288 3.386 0.00 0.00 -0.302 N ATOM 38 H LIG 1 4.811 -3.071 2.775 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 4.052 -0.360 4.098 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 6.414 -1.746 3.247 0.00 0.00 +0.169 C BRANCH 40 41 ATOM 41 C LIG 1 6.503 -0.918 1.951 0.00 0.00 +0.234 C ATOM 42 N LIG 1 5.721 0.221 1.974 0.00 0.00 -0.303 N ATOM 43 H LIG 1 5.079 0.313 2.764 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 7.211 -1.206 0.994 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 5.534 1.075 0.804 0.00 0.00 +0.156 C ATOM 46 C LIG 1 4.339 0.596 -0.012 0.00 0.00 +0.038 C BRANCH 45 47 ATOM 47 C LIG 1 5.351 2.534 1.264 0.00 0.00 +0.234 C ATOM 48 N LIG 1 6.087 2.880 2.382 0.00 0.00 -0.302 N ATOM 49 H LIG 1 6.472 2.061 2.850 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 4.695 3.357 0.640 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 5.652 3.994 3.255 0.00 0.00 +0.169 C BRANCH 51 52 ATOM 52 C LIG 1 5.849 5.415 2.690 0.00 0.00 +0.231 C ATOM 53 O LIG 1 5.641 6.429 3.350 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 6.199 5.543 1.379 0.00 0.00 -0.328 N ATOM 55 H LIG 1 5.837 4.839 0.742 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 6.194 6.491 1.019 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 C LIG 1 6.362 3.905 4.611 0.00 0.00 +0.152 C BRANCH 57 58 ATOM 58 C LIG 1 5.638 4.644 5.704 0.00 0.00 +0.307 C ATOM 59 O LIG 1 6.156 5.340 6.560 0.00 0.00 -0.251 OA BRANCH 58 60 ATOM 60 O LIG 1 4.316 4.381 5.765 0.00 0.00 -0.481 OA ATOM 61 H LIG 1 4.056 4.819 6.599 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 48 51 ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 62 ATOM 62 C LIG 1 7.420 -2.888 3.266 0.00 0.00 +0.152 C BRANCH 62 63 ATOM 63 C LIG 1 8.844 -2.430 3.160 0.00 0.00 +0.307 C ATOM 64 O LIG 1 9.758 -3.101 2.708 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 9.105 -1.235 3.722 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 10.084 -1.195 3.649 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 40 62 ENDBRANCH 37 40 ENDBRANCH 28 36 BRANCH 18 67 ATOM 67 C LIG 1 3.477 -4.990 -1.478 0.00 0.00 +0.041 C BRANCH 67 68 ATOM 68 C LIG 1 3.161 -5.594 -2.852 0.00 0.00 +0.098 C BRANCH 68 69 ATOM 69 C LIG 1 3.564 -7.051 -3.002 0.00 0.00 +0.211 C ATOM 70 O LIG 1 3.854 -7.783 -2.069 0.00 0.00 -0.276 OA ATOM 71 N LIG 1 3.521 -7.524 -4.279 0.00 0.00 -0.329 N ATOM 72 H LIG 1 2.810 -7.172 -4.910 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 3.685 -8.522 -4.346 0.00 0.00 +0.145 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 18 67 BRANCH 23 74 ATOM 74 C LIG 1 1.308 -6.483 4.040 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 0.233 -7.065 3.143 0.00 0.00 -0.045 A ATOM 76 C LIG 1 0.405 -8.324 2.553 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -0.552 -8.825 1.668 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -1.688 -8.074 1.370 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -1.874 -6.829 1.966 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -0.922 -6.328 2.856 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 23 74 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 82 ATOM 81 C LIG 1 -3.746 2.038 -4.007 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -2.378 1.887 -4.098 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -1.780 2.702 -3.975 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -4.512 1.226 -4.521 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 -4.229 3.236 -3.139 0.00 0.00 +0.161 C BRANCH 85 86 ATOM 86 N LIG 1 -3.088 4.061 -2.658 0.00 0.00 -0.302 N ATOM 87 H LIG 1 -2.384 3.489 -2.212 0.00 0.00 +0.150 HD ATOM 88 C LIG 1 -3.175 5.373 -2.230 0.00 0.00 +0.234 C ATOM 89 O LIG 1 -3.958 6.181 -2.736 0.00 0.00 -0.274 OA BRANCH 88 90 ATOM 90 C LIG 1 -2.411 5.766 -0.935 0.00 0.00 +0.159 C BRANCH 90 91 ATOM 91 N LIG 1 -3.450 5.675 0.107 0.00 0.00 -0.302 N ATOM 92 H LIG 1 -4.253 5.089 -0.083 0.00 0.00 +0.150 HD ATOM 93 C LIG 1 -3.518 6.240 1.347 0.00 0.00 +0.236 C ATOM 94 O LIG 1 -4.482 5.919 2.046 0.00 0.00 -0.274 OA BRANCH 93 95 ATOM 95 CA LIG 1 -2.416 7.186 1.864 0.00 0.00 +0.184 C BRANCH 95 96 ATOM 96 N LIG 1 -2.242 8.322 0.961 0.00 0.00 -0.300 N ATOM 97 H LIG 1 -3.018 8.581 0.356 0.00 0.00 +0.150 HD ATOM 98 C LIG 1 -1.125 9.097 0.794 0.00 0.00 +0.239 C ATOM 99 O LIG 1 -1.119 9.953 -0.094 0.00 0.00 -0.273 OA BRANCH 98 100 ATOM 100 C LIG 1 0.077 8.899 1.724 0.00 0.00 +0.255 C BRANCH 100 101 ATOM 101 O LIG 1 0.673 7.616 1.580 0.00 0.00 -0.368 OA BRANCH 101 102 ATOM 102 C LIG 1 1.393 7.239 2.760 0.00 0.00 +0.188 C BRANCH 102 103 ATOM 103 C LIG 1 2.042 5.869 2.572 0.00 0.00 +0.188 C BRANCH 103 104 ATOM 104 O LIG 1 1.038 4.866 2.376 0.00 0.00 -0.376 OA BRANCH 104 105 ATOM 105 C LIG 1 1.586 3.551 2.492 0.00 0.00 +0.178 C BRANCH 105 106 ATOM 106 C LIG 1 0.611 2.546 1.885 0.00 0.00 +0.131 C BRANCH 106 107 ATOM 107 N LIG 1 -0.679 2.545 2.571 0.00 0.00 -0.324 N ATOM 108 H LIG 1 -0.808 3.282 3.270 0.00 0.00 +0.148 HD BRANCH 107 109 ATOM 109 C LIG 1 -1.827 1.873 2.271 0.00 0.00 +0.135 C ATOM 110 S LIG 1 -3.146 2.172 3.249 0.00 0.00 -0.019 S BRANCH 109 111 ATOM 111 N LIG 1 -1.759 1.071 1.157 0.00 0.00 -0.297 N ATOM 112 H LIG 1 -1.028 1.343 0.515 0.00 0.00 +0.154 HD BRANCH 111 113 ATOM 113 C LIG 1 -2.722 0.195 0.606 0.00 0.00 +0.033 A ATOM 114 C LIG 1 -3.620 -0.564 1.361 0.00 0.00 +0.038 A ATOM 115 C LIG 1 -4.475 -1.421 0.686 0.00 0.00 +0.068 A ATOM 116 C LIG 1 -5.498 -2.312 1.231 0.00 0.00 +0.341 C ATOM 117 O LIG 1 -6.099 -2.933 0.171 0.00 0.00 -0.440 OA ATOM 118 C LIG 1 -5.542 -2.518 -1.101 0.00 0.00 +0.196 C ATOM 119 C LIG 1 -4.954 -3.720 -1.811 0.00 0.00 +0.047 A ATOM 120 C LIG 1 -5.004 -3.761 -3.215 0.00 0.00 +0.140 A ATOM 121 C LIG 1 -4.394 -4.796 -3.928 0.00 0.00 +0.092 A ATOM 122 C LIG 1 -3.726 -5.799 -3.241 0.00 0.00 +0.120 A ATOM 123 C LIG 1 -3.676 -5.793 -1.850 0.00 0.00 +0.046 A ATOM 124 O LIG 1 -5.610 -2.784 -3.968 0.00 0.00 -0.455 OA ATOM 125 C LIG 1 -6.526 -1.971 -3.341 0.00 0.00 +0.140 A ATOM 126 C LIG 1 -7.379 -1.250 -4.180 0.00 0.00 +0.092 A ATOM 127 C LIG 1 -8.346 -0.425 -3.617 0.00 0.00 +0.120 A ATOM 128 C LIG 1 -8.465 -0.308 -2.235 0.00 0.00 +0.046 A ATOM 129 C LIG 1 -7.598 -1.010 -1.404 0.00 0.00 +0.015 A ATOM 130 C LIG 1 -4.283 -4.758 -1.139 0.00 0.00 +0.015 A ATOM 131 C LIG 1 -6.602 -1.842 -1.947 0.00 0.00 +0.047 A ATOM 132 O LIG 1 -5.764 -2.469 2.405 0.00 0.00 -0.245 OA ATOM 133 C LIG 1 -4.492 -1.532 -0.686 0.00 0.00 +0.019 A ATOM 134 C LIG 1 -3.615 -0.791 -1.448 0.00 0.00 +0.011 A ATOM 135 C LIG 1 -2.707 0.053 -0.797 0.00 0.00 +0.024 A BRANCH 122 136 ATOM 136 O LIG 1 -3.095 -6.811 -3.903 0.00 0.00 -0.507 OA ATOM 137 H LIG 1 -3.228 -6.685 -4.855 0.00 0.00 +0.292 HD ENDBRANCH 122 136 BRANCH 127 138 ATOM 138 O LIG 1 -9.181 0.320 -4.393 0.00 0.00 -0.507 OA ATOM 139 H LIG 1 -8.899 0.242 -5.318 0.00 0.00 +0.292 HD ENDBRANCH 127 138 ENDBRANCH 111 113 ENDBRANCH 109 111 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 140 ATOM 140 C LIG 1 -2.757 7.625 3.303 0.00 0.00 +0.187 C BRANCH 140 141 ATOM 141 O LIG 1 -2.404 6.603 4.235 0.00 0.00 -0.393 OA ATOM 142 H LIG 1 -3.132 5.950 4.207 0.00 0.00 +0.209 HD ENDBRANCH 140 141 ENDBRANCH 95 140 ENDBRANCH 93 95 ENDBRANCH 90 91 BRANCH 90 143 ATOM 143 C LIG 1 -1.179 4.936 -0.544 0.00 0.00 +0.033 C BRANCH 143 144 ATOM 144 C LIG 1 0.141 5.452 -1.108 0.00 0.00 +0.023 C BRANCH 144 145 ATOM 145 C LIG 1 0.335 5.287 -2.615 0.00 0.00 +0.115 C BRANCH 145 146 ATOM 146 N LIG 1 1.759 5.383 -2.935 0.00 0.00 -0.356 N ATOM 147 H LIG 1 2.135 6.258 -2.587 0.00 0.00 +0.162 HD BRANCH 146 148 ATOM 148 C LIG 1 2.596 4.362 -2.611 0.00 0.00 +0.188 C ATOM 149 N LIG 1 2.426 3.113 -2.847 0.00 0.00 -0.269 NA ATOM 150 H LIG 1 1.583 2.989 -3.434 0.00 0.00 +0.190 HD BRANCH 148 151 ATOM 151 N LIG 1 3.677 4.801 -1.936 0.00 0.00 -0.370 N ATOM 152 H LIG 1 4.245 5.412 -2.506 0.00 0.00 +0.159 HD ATOM 153 H LIG 1 4.236 4.013 -1.615 0.00 0.00 +0.159 HD ENDBRANCH 148 151 ENDBRANCH 146 148 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 90 143 ENDBRANCH 88 90 ENDBRANCH 85 86 BRANCH 85 155 ATOM 154 C LIG 1 -5.303 4.570 -5.067 0.00 0.00 +0.009 C ATOM 155 C LIG 1 -5.490 3.959 -3.678 0.00 0.00 +0.012 C ATOM 156 C LIG 1 -6.723 3.041 -3.671 0.00 0.00 +0.009 C ENDBRANCH 85 155 ENDBRANCH 81 85 ENDBRANCH 1 82 BRANCH 1 157 ATOM 157 C LIG 1 -1.982 0.543 -6.181 0.00 0.00 +0.012 C ATOM 158 C LIG 1 -2.672 -0.791 -6.508 0.00 0.00 +0.009 C ATOM 159 C LIG 1 -0.747 0.719 -7.069 0.00 0.00 +0.009 C ENDBRANCH 1 157 TORSDOF 51