REMARK Name = BDB061483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.502 2.729 -0.919 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.936 1.566 -1.840 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.733 1.752 -2.765 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.534 0.285 -1.585 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.980 -0.302 -2.294 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.144 -0.154 -1.356 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.869 -1.264 -2.413 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.693 -1.500 -3.299 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.658 -1.912 -2.444 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.476 -2.151 -3.417 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.485 -3.183 -1.703 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.181 -3.887 -2.147 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.733 -3.732 -3.282 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.627 -4.816 -1.299 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.086 -5.347 -1.801 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.102 -4.442 0.033 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.233 -5.217 0.237 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.537 -6.126 -0.542 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.032 -4.905 1.309 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.107 -3.634 2.022 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.932 -3.909 3.276 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.187 -5.419 3.276 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.627 -2.511 1.090 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.877 -1.555 0.842 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.825 -2.532 0.440 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.924 -1.653 -0.053 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.099 -3.171 0.796 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.020 -2.058 1.352 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.210 -1.977 2.572 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.547 -1.061 0.582 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.090 -0.450 1.183 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.009 -1.076 -0.822 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.307 -0.243 -0.906 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.317 -0.700 -1.448 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.399 1.022 -0.392 0.00 0.00 -0.302 N ATOM 36 H LIG 1 9.279 1.430 -0.689 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.341 2.002 -0.092 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.126 2.855 -1.361 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.972 2.877 -2.263 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.010 3.603 -1.554 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.993 4.027 -2.472 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.899 3.920 -0.670 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.859 2.798 -0.494 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.176 1.615 -0.396 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.548 3.132 -0.369 0.00 0.00 -0.305 N ATOM 46 H LIG 1 1.949 2.351 -0.111 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 1.955 4.456 -0.409 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.247 5.274 0.853 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.768 4.772 1.852 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.951 6.600 0.872 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.194 7.059 1.748 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.428 7.480 -0.183 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.088 7.328 -0.403 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.450 6.399 -1.939 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.189 5.934 -1.636 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.379 5.114 -0.365 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.471 4.473 0.170 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.602 5.043 0.231 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.585 4.500 1.088 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.862 5.717 -0.097 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.374 5.257 -1.473 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.421 6.029 -2.435 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.973 -5.866 1.842 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.787 3.967 -1.659 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.127 3.816 -2.608 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.724 8.921 0.269 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.038 9.211 1.419 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.592 9.893 -0.673 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.815 10.844 -0.399 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.484 9.707 -1.662 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 1 71 ATOM 71 C LIG 1 -6.191 2.612 0.452 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 72 C LIG 1 -8.210 2.196 1.893 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -7.737 2.543 0.473 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -8.415 3.839 0.027 0.00 0.00 +0.007 C ENDBRANCH 71 73 ENDBRANCH 1 71 BRANCH 6 75 ATOM 75 C LIG 1 -3.863 -0.515 0.104 0.00 0.00 +0.033 C BRANCH 75 76 ATOM 76 C LIG 1 -4.686 -1.642 0.745 0.00 0.00 +0.023 C BRANCH 76 77 ATOM 77 C LIG 1 -6.180 -1.374 0.913 0.00 0.00 +0.115 C BRANCH 77 78 ATOM 78 N LIG 1 -6.790 -2.400 1.753 0.00 0.00 -0.356 N ATOM 79 H LIG 1 -6.883 -3.286 1.266 0.00 0.00 +0.162 HD BRANCH 78 80 ATOM 80 C LIG 1 -6.549 -2.515 3.074 0.00 0.00 +0.188 C ATOM 81 N LIG 1 -6.493 -3.628 3.710 0.00 0.00 -0.269 NA ATOM 82 H LIG 1 -6.650 -4.401 3.059 0.00 0.00 +0.190 HD BRANCH 80 83 ATOM 83 N LIG 1 -6.382 -1.362 3.748 0.00 0.00 -0.370 N ATOM 84 H LIG 1 -7.112 -0.693 3.542 0.00 0.00 +0.159 HD ATOM 85 H LIG 1 -6.373 -1.562 4.745 0.00 0.00 +0.159 HD ENDBRANCH 80 83 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 6 75 BRANCH 60 86 ATOM 86 C LIG 1 -4.810 7.250 0.066 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 -6.176 7.831 0.371 0.00 0.00 -0.045 A ATOM 88 C LIG 1 -6.699 7.771 1.672 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -7.978 8.264 1.935 0.00 0.00 +0.045 A ATOM 90 C LIG 1 -8.735 8.816 0.907 0.00 0.00 +0.117 A ATOM 91 C LIG 1 -8.225 8.898 -0.382 0.00 0.00 +0.045 A ATOM 92 C LIG 1 -6.944 8.405 -0.652 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 O LIG 1 -9.984 9.270 1.209 0.00 0.00 -0.507 OA ATOM 94 H LIG 1 -10.413 9.569 0.388 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 60 86 BRANCH 11 95 ATOM 95 C LIG 1 -3.654 -4.184 -1.897 0.00 0.00 +0.036 C BRANCH 95 96 ATOM 96 C LIG 1 -3.851 -4.679 -3.341 0.00 0.00 +0.037 C BRANCH 96 97 ATOM 97 C LIG 1 -5.147 -5.443 -3.500 0.00 0.00 -0.047 A ATOM 98 C LIG 1 -5.140 -6.826 -3.723 0.00 0.00 +0.007 A ATOM 99 C LIG 1 -6.339 -7.527 -3.882 0.00 0.00 +0.045 A ATOM 100 C LIG 1 -7.547 -6.843 -3.807 0.00 0.00 +0.117 A ATOM 101 C LIG 1 -7.574 -5.473 -3.579 0.00 0.00 +0.045 A ATOM 102 C LIG 1 -6.377 -4.772 -3.439 0.00 0.00 +0.007 A BRANCH 100 103 ATOM 103 O LIG 1 -8.741 -7.484 -3.964 0.00 0.00 -0.507 OA ATOM 104 H LIG 1 -8.563 -8.365 -4.337 0.00 0.00 +0.292 HD ENDBRANCH 100 103 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 11 95 BRANCH 37 105 ATOM 105 C LIG 1 7.668 2.809 1.172 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 9.106 3.298 1.370 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 9.587 4.327 0.341 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 10.851 4.873 0.796 0.00 0.00 -0.356 N ATOM 109 H LIG 1 11.586 4.184 0.894 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 11.307 6.105 0.495 0.00 0.00 +0.188 C ATOM 111 N LIG 1 10.632 7.194 0.431 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 9.665 6.994 0.688 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 12.631 6.126 0.275 0.00 0.00 -0.370 N ATOM 114 H LIG 1 12.914 7.062 -0.002 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 12.952 5.450 -0.405 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 37 105 BRANCH 32 116 ATOM 116 C LIG 1 5.963 -0.624 -1.828 0.00 0.00 +0.152 C BRANCH 116 117 ATOM 117 C LIG 1 6.394 -0.738 -3.263 0.00 0.00 +0.307 C ATOM 118 O LIG 1 5.948 -0.056 -4.175 0.00 0.00 -0.251 OA BRANCH 117 119 ATOM 119 O LIG 1 7.244 -1.739 -3.518 0.00 0.00 -0.481 OA ATOM 120 H LIG 1 7.402 -1.671 -4.484 0.00 0.00 +0.295 HD ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 32 116 BRANCH 16 121 ATOM 121 C LIG 1 -1.131 -4.679 1.154 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -1.140 -6.039 1.862 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -1.536 -7.227 0.982 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -1.688 -8.416 1.814 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -2.330 -8.289 2.589 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -0.622 -9.194 2.131 0.00 0.00 +0.188 C ATOM 127 N LIG 1 0.526 -9.132 1.565 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 1.160 -9.816 1.982 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -0.908 -10.075 3.111 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -1.877 -10.381 3.134 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -0.279 -10.864 3.162 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 16 121 BRANCH 27 132 ATOM 132 C LIG 1 5.667 -4.041 -0.330 0.00 0.00 +0.032 C BRANCH 132 133 ATOM 133 C LIG 1 7.067 -4.622 -0.039 0.00 0.00 +0.003 C BRANCH 133 134 ATOM 134 C LIG 1 7.146 -5.623 1.122 0.00 0.00 +0.015 C BRANCH 134 135 ATOM 135 C LIG 1 6.640 -7.014 0.744 0.00 0.00 +0.077 C BRANCH 135 136 ATOM 136 N LIG 1 6.673 -7.897 1.910 0.00 0.00 -0.330 NA ATOM 137 H LIG 1 7.639 -8.013 2.225 0.00 0.00 +0.118 HD ATOM 138 H LIG 1 6.178 -7.458 2.689 0.00 0.00 +0.118 HD ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 27 132 TORSDOF 36