REMARK Name = BDB063299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.854 -5.004 -3.607 0.00 0.00 -0.374 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.210 -5.705 -2.319 0.00 0.00 -0.008 C ATOM 3 C LIG 1 -0.392 -6.925 -2.803 0.00 0.00 +0.037 C ATOM 4 C LIG 1 1.130 -6.683 -2.878 0.00 0.00 +0.147 C ATOM 5 C LIG 1 1.462 -5.254 -3.376 0.00 0.00 +0.147 C ATOM 6 C LIG 1 0.826 -4.171 -2.488 0.00 0.00 +0.034 C ATOM 7 C LIG 1 -0.299 -4.700 -1.601 0.00 0.00 +0.006 C BRANCH 4 8 ATOM 8 O LIG 1 1.771 -7.753 -3.585 0.00 0.00 -0.377 OA ATOM 9 C LIG 1 1.713 -7.691 -5.003 0.00 0.00 +0.194 C ENDBRANCH 4 8 BRANCH 2 10 ATOM 10 C LIG 1 -2.010 -5.091 -3.498 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 -2.827 -3.807 -3.194 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -3.263 -3.192 -4.527 0.00 0.00 +0.012 C BRANCH 11 14 ATOM 13 C LIG 1 -5.228 -3.776 -2.130 0.00 0.00 +0.043 C ATOM 14 C LIG 1 -3.921 -4.075 -2.173 0.00 0.00 -0.020 C BRANCH 13 15 ATOM 15 C LIG 1 -6.011 -3.029 -3.151 0.00 0.00 +0.162 C ATOM 16 O LIG 1 -6.311 -3.564 -4.215 0.00 0.00 -0.292 OA BRANCH 15 17 ATOM 17 C LIG 1 -6.474 -1.624 -2.756 0.00 0.00 +0.079 C ATOM 18 C LIG 1 -7.972 -1.641 -2.470 0.00 0.00 +0.020 C BRANCH 17 20 ATOM 19 C LIG 1 -5.252 0.344 -3.884 0.00 0.00 -0.045 C ATOM 20 C LIG 1 -6.153 -0.667 -3.881 0.00 0.00 -0.014 C ATOM 21 C LIG 1 -4.380 0.721 -2.710 0.00 0.00 +0.041 C BRANCH 19 22 ATOM 22 C LIG 1 -4.998 1.211 -5.124 0.00 0.00 +0.176 C BRANCH 22 23 ATOM 23 O LIG 1 -4.481 0.373 -6.154 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 -5.040 -0.423 -6.234 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -6.216 2.034 -5.601 0.00 0.00 +0.216 C BRANCH 25 26 ATOM 26 O LIG 1 -6.606 2.973 -4.596 0.00 0.00 -0.369 OA ATOM 27 C LIG 1 -7.867 2.676 -4.007 0.00 0.00 +0.195 C ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.986 2.758 -6.949 0.00 0.00 +0.167 C ATOM 29 O LIG 1 -6.630 2.393 -7.944 0.00 0.00 -0.294 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.029 3.963 -7.091 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -3.597 3.607 -6.720 0.00 0.00 +0.015 C BRANCH 30 32 ATOM 32 C LIG 1 -5.623 5.231 -6.439 0.00 0.00 +0.018 C BRANCH 32 33 ATOM 33 C LIG 1 -4.786 6.532 -6.370 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.170 6.938 -7.705 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 35 C LIG 1 -4.085 6.766 -3.980 0.00 0.00 -0.004 C ATOM 36 C LIG 1 -3.770 6.442 -5.247 0.00 0.00 -0.024 C BRANCH 35 38 ATOM 37 C LIG 1 -2.769 5.202 -2.637 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.333 6.410 -2.794 0.00 0.00 -0.000 C BRANCH 37 40 ATOM 39 C LIG 1 -1.507 5.013 -0.428 0.00 0.00 -0.044 C ATOM 40 C LIG 1 -2.382 4.617 -1.377 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -0.662 6.248 -0.538 0.00 0.00 +0.042 C BRANCH 39 42 ATOM 42 C LIG 1 -1.337 4.101 0.792 0.00 0.00 +0.146 C BRANCH 42 44 ATOM 43 C LIG 1 -1.662 1.749 0.687 0.00 0.00 +0.194 C ATOM 44 O LIG 1 -0.843 2.842 0.289 0.00 0.00 -0.375 OA ENDBRANCH 42 44 BRANCH 42 45 ATOM 45 C LIG 1 -0.373 4.519 1.916 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -0.882 5.587 2.908 0.00 0.00 +0.125 C ATOM 47 O LIG 1 -2.195 5.999 2.545 0.00 0.00 -0.339 OA ATOM 48 C LIG 1 -3.124 6.246 3.603 0.00 0.00 +0.240 C ATOM 49 C LIG 1 -3.306 4.940 4.426 0.00 0.00 +0.054 C ATOM 50 C LIG 1 -4.183 5.125 5.669 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -1.962 4.279 4.794 0.00 0.00 +0.011 C ATOM 52 C LIG 1 -0.758 5.105 4.362 0.00 0.00 +0.032 C BRANCH 48 53 ATOM 53 O LIG 1 -2.670 7.351 4.363 0.00 0.00 -0.358 OA ATOM 54 H LIG 1 -2.625 7.102 5.301 0.00 0.00 +0.213 HD ENDBRANCH 48 53 BRANCH 48 55 ATOM 55 C LIG 1 -4.433 6.551 2.853 0.00 0.00 +0.276 C ATOM 56 O LIG 1 -5.068 5.766 2.152 0.00 0.00 -0.281 OA BRANCH 55 57 ATOM 57 C LIG 1 -4.937 7.973 2.967 0.00 0.00 +0.288 C ATOM 58 N LIG 1 -4.483 8.906 2.028 0.00 0.00 -0.282 N ATOM 59 C LIG 1 -4.744 10.340 2.311 0.00 0.00 +0.185 C ATOM 60 C LIG 1 -3.543 11.205 1.910 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -3.157 11.028 0.441 0.00 0.00 +0.004 C ATOM 62 C LIG 1 -3.376 9.608 -0.079 0.00 0.00 +0.019 C ATOM 63 C LIG 1 -3.451 8.577 1.040 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -5.782 8.221 3.822 0.00 0.00 -0.267 OA BRANCH 59 65 ATOM 65 C LIG 1 -6.033 10.850 1.640 0.00 0.00 +0.325 C ATOM 66 O LIG 1 -6.427 12.006 1.696 0.00 0.00 -0.249 OA BRANCH 65 67 ATOM 67 O LIG 1 -6.714 9.895 0.959 0.00 0.00 -0.479 OA ATOM 68 H LIG 1 -6.272 9.027 1.061 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 59 65 ENDBRANCH 55 57 ENDBRANCH 48 55 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 37 40 ENDBRANCH 35 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 2 10 ENDBRANCH 1 5 BRANCH 1 69 ATOM 69 C LIG 1 3.734 -5.188 -2.502 0.00 0.00 +0.160 C BRANCH 69 70 ATOM 70 C LIG 1 5.165 -5.070 -3.025 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 C LIG 1 6.221 -5.083 -1.919 0.00 0.00 +0.008 C BRANCH 71 72 ATOM 72 C LIG 1 6.270 -6.399 -1.137 0.00 0.00 +0.059 C BRANCH 72 73 ATOM 73 C LIG 1 7.320 -6.383 -0.087 0.00 0.00 +0.083 A ATOM 74 N LIG 1 8.505 -7.058 -0.249 0.00 0.00 -0.135 NA ATOM 75 N LIG 1 9.247 -6.851 0.831 0.00 0.00 -0.065 NA ATOM 76 N LIG 1 8.535 -6.078 1.669 0.00 0.00 -0.249 N ATOM 77 C LIG 1 7.325 -5.758 1.139 0.00 0.00 +0.133 A BRANCH 76 78 ATOM 78 C LIG 1 9.105 -5.655 2.929 0.00 0.00 +0.173 C BRANCH 78 79 ATOM 79 C LIG 1 8.592 -6.484 4.098 0.00 0.00 +0.183 C BRANCH 79 80 ATOM 80 O LIG 1 7.420 -5.872 4.660 0.00 0.00 -0.376 OA BRANCH 80 81 ATOM 81 C LIG 1 6.909 -6.648 5.751 0.00 0.00 +0.188 C BRANCH 81 82 ATOM 82 C LIG 1 5.721 -5.942 6.405 0.00 0.00 +0.188 C BRANCH 82 83 ATOM 83 O LIG 1 4.539 -6.168 5.632 0.00 0.00 -0.375 OA BRANCH 83 84 ATOM 84 C LIG 1 3.350 -5.828 6.354 0.00 0.00 +0.188 C BRANCH 84 85 ATOM 85 C LIG 1 2.142 -5.938 5.422 0.00 0.00 +0.188 C BRANCH 85 86 ATOM 86 O LIG 1 2.064 -4.750 4.627 0.00 0.00 -0.375 OA BRANCH 86 87 ATOM 87 C LIG 1 1.077 -4.799 3.599 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 C LIG 1 1.326 -5.853 2.515 0.00 0.00 +0.188 C BRANCH 88 89 ATOM 89 O LIG 1 2.688 -5.982 2.118 0.00 0.00 -0.375 OA BRANCH 89 90 ATOM 90 C LIG 1 3.234 -4.879 1.407 0.00 0.00 +0.188 C BRANCH 90 91 ATOM 91 C LIG 1 3.965 -3.884 2.311 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 O LIG 1 4.886 -3.139 1.512 0.00 0.00 -0.375 OA BRANCH 92 93 ATOM 93 C LIG 1 5.363 -1.972 2.188 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 C LIG 1 6.665 -1.504 1.537 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 O LIG 1 6.441 -1.148 0.173 0.00 0.00 -0.375 OA BRANCH 95 96 ATOM 96 C LIG 1 7.648 -0.736 -0.475 0.00 0.00 +0.188 C BRANCH 96 97 ATOM 97 C LIG 1 7.412 -0.621 -1.982 0.00 0.00 +0.188 C BRANCH 97 98 ATOM 98 O LIG 1 6.484 0.428 -2.263 0.00 0.00 -0.375 OA BRANCH 98 99 ATOM 99 C LIG 1 7.069 1.639 -2.744 0.00 0.00 +0.188 C BRANCH 99 100 ATOM 100 C LIG 1 7.436 1.540 -4.231 0.00 0.00 +0.188 C BRANCH 100 101 ATOM 101 O LIG 1 6.409 0.913 -5.000 0.00 0.00 -0.377 OA BRANCH 101 102 ATOM 102 C LIG 1 5.292 1.759 -5.283 0.00 0.00 +0.169 C BRANCH 102 103 ATOM 103 C LIG 1 4.189 0.909 -5.891 0.00 0.00 +0.124 C BRANCH 103 104 ATOM 104 C LIG 1 3.362 0.205 -4.832 0.00 0.00 +0.215 C ATOM 105 N LIG 1 4.085 -0.511 -3.909 0.00 0.00 -0.315 N ATOM 106 H LIG 1 5.088 -0.338 -3.850 0.00 0.00 +0.149 HD ATOM 107 O LIG 1 2.134 0.247 -4.841 0.00 0.00 -0.276 OA BRANCH 105 108 ATOM 108 C LIG 1 3.462 -1.169 -2.780 0.00 0.00 +0.104 C BRANCH 108 109 ATOM 109 C LIG 1 3.067 -0.167 -1.697 0.00 0.00 +0.020 C BRANCH 109 110 ATOM 110 C LIG 1 2.403 -0.852 -0.504 0.00 0.00 +0.025 C BRANCH 110 111 ATOM 111 C LIG 1 1.964 0.193 0.520 0.00 0.00 +0.146 C BRANCH 111 112 ATOM 112 N LIG 1 1.385 -0.354 1.731 0.00 0.00 -0.246 N ATOM 113 C LIG 1 0.252 -1.119 1.833 0.00 0.00 +0.164 A ATOM 114 C LIG 1 -0.021 -1.218 3.186 0.00 0.00 +0.086 A ATOM 115 C LIG 1 -1.171 -1.929 3.552 0.00 0.00 +0.131 A ATOM 116 N LIG 1 -1.921 -2.485 2.577 0.00 0.00 -0.220 NA ATOM 117 C LIG 1 -1.545 -2.307 1.296 0.00 0.00 +0.225 A ATOM 118 C LIG 1 1.030 -0.500 3.819 0.00 0.00 +0.105 A ATOM 119 N LIG 1 -0.474 -1.647 0.833 0.00 0.00 -0.216 NA ATOM 120 N LIG 1 1.891 0.018 2.932 0.00 0.00 -0.169 NA BRANCH 118 121 ATOM 121 C LIG 1 1.210 -0.275 5.242 0.00 0.00 +0.005 A ATOM 122 C LIG 1 0.754 0.935 5.800 0.00 0.00 +0.041 A ATOM 123 C LIG 1 0.896 1.117 7.179 0.00 0.00 +0.112 A ATOM 124 C LIG 1 1.482 0.113 7.934 0.00 0.00 +0.157 A ATOM 125 O LIG 1 1.498 0.526 9.234 0.00 0.00 -0.425 OA ATOM 126 C LIG 1 0.914 1.758 9.186 0.00 0.00 +0.286 A ATOM 127 C LIG 1 1.955 -1.090 7.426 0.00 0.00 +0.049 A ATOM 128 N LIG 1 0.546 2.165 7.993 0.00 0.00 -0.196 NA ATOM 129 C LIG 1 1.803 -1.267 6.042 0.00 0.00 +0.014 A BRANCH 126 130 ATOM 130 N LIG 1 0.813 2.403 10.350 0.00 0.00 -0.313 N ATOM 131 H LIG 1 1.473 2.115 11.062 0.00 0.00 +0.147 HD ATOM 132 H LIG 1 0.729 3.410 10.270 0.00 0.00 +0.147 HD ENDBRANCH 126 130 ENDBRANCH 118 121 BRANCH 115 133 ATOM 133 N LIG 1 -1.600 -2.118 4.851 0.00 0.00 -0.342 N ATOM 134 H LIG 1 -2.291 -2.852 4.941 0.00 0.00 +0.144 HD ATOM 135 H LIG 1 -0.923 -2.017 5.595 0.00 0.00 +0.144 HD ENDBRANCH 115 133 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 105 108 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 76 78 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 68