REMARK Name = BDB063294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.262 6.077 3.635 0.00 0.00 -0.008 C ATOM 2 C LIG 1 -1.107 7.247 3.130 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -0.692 7.657 1.700 0.00 0.00 +0.147 C ATOM 4 C LIG 1 0.837 7.523 1.456 0.00 0.00 +0.147 C ATOM 5 C LIG 1 1.602 7.624 2.777 0.00 0.00 +0.034 C ATOM 6 C LIG 1 1.215 6.509 3.758 0.00 0.00 +0.006 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.064 9.023 1.458 0.00 0.00 -0.377 OA ATOM 8 C LIG 1 -2.463 9.194 1.259 0.00 0.00 +0.194 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 1.165 6.238 0.899 0.00 0.00 -0.374 OA BRANCH 9 10 ATOM 10 C LIG 1 1.002 6.174 -0.514 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 C LIG 1 1.115 4.713 -0.940 0.00 0.00 +0.028 C BRANCH 11 12 ATOM 12 C LIG 1 -0.011 3.867 -0.337 0.00 0.00 +0.008 C BRANCH 12 13 ATOM 13 C LIG 1 0.086 2.401 -0.766 0.00 0.00 +0.059 C BRANCH 13 14 ATOM 14 C LIG 1 -1.048 1.585 -0.255 0.00 0.00 +0.083 A ATOM 15 N LIG 1 -2.326 2.071 -0.300 0.00 0.00 -0.135 NA ATOM 16 N LIG 1 -3.131 1.168 0.231 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -2.385 0.116 0.595 0.00 0.00 -0.249 N ATOM 18 C LIG 1 -1.067 0.330 0.313 0.00 0.00 +0.133 A BRANCH 17 19 ATOM 19 C LIG 1 -2.978 -0.988 1.315 0.00 0.00 +0.173 C BRANCH 19 20 ATOM 20 C LIG 1 -3.756 -1.945 0.416 0.00 0.00 +0.183 C BRANCH 20 21 ATOM 21 O LIG 1 -4.843 -1.352 -0.291 0.00 0.00 -0.376 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.947 -0.978 0.535 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 C LIG 1 -7.005 -0.239 -0.293 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 O LIG 1 -7.635 -1.135 -1.215 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 -7.082 -1.018 -2.525 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 -7.464 -2.242 -3.353 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 O LIG 1 -6.867 -2.178 -4.647 0.00 0.00 -0.375 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.758 -3.061 -4.830 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 C LIG 1 -4.551 -2.733 -3.950 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 O LIG 1 -3.416 -3.469 -4.408 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.275 -3.300 -3.563 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 -2.216 -4.383 -2.479 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 O LIG 1 -2.096 -5.704 -3.015 0.00 0.00 -0.375 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.782 -6.017 -3.469 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 C LIG 1 -0.789 -7.391 -4.136 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 O LIG 1 0.506 -7.725 -4.636 0.00 0.00 -0.377 OA BRANCH 36 37 ATOM 37 C LIG 1 1.320 -8.386 -3.665 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 C LIG 1 2.701 -8.593 -4.264 0.00 0.00 +0.124 C BRANCH 38 39 ATOM 39 C LIG 1 3.607 -9.280 -3.274 0.00 0.00 +0.215 C ATOM 40 N LIG 1 4.018 -8.471 -2.235 0.00 0.00 -0.315 N ATOM 41 H LIG 1 3.968 -7.470 -2.382 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.918 -10.461 -3.381 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.002 -8.945 -1.282 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 4.906 -8.185 0.037 0.00 0.00 +0.020 C BRANCH 44 45 ATOM 45 C LIG 1 6.000 -8.642 1.008 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 5.950 -7.920 2.359 0.00 0.00 +0.146 C BRANCH 46 47 ATOM 47 N LIG 1 6.364 -6.530 2.373 0.00 0.00 -0.246 N ATOM 48 C LIG 1 6.337 -5.715 3.471 0.00 0.00 +0.164 A ATOM 49 C LIG 1 6.817 -4.484 3.054 0.00 0.00 +0.086 A ATOM 50 C LIG 1 6.840 -3.466 4.017 0.00 0.00 +0.131 A ATOM 51 N LIG 1 6.446 -3.762 5.276 0.00 0.00 -0.220 NA ATOM 52 C LIG 1 6.020 -5.010 5.549 0.00 0.00 +0.225 A ATOM 53 C LIG 1 7.141 -4.677 1.678 0.00 0.00 +0.105 A ATOM 54 N LIG 1 5.921 -6.046 4.705 0.00 0.00 -0.216 NA ATOM 55 N LIG 1 6.851 -5.926 1.271 0.00 0.00 -0.169 NA BRANCH 53 56 ATOM 56 C LIG 1 7.720 -3.733 0.728 0.00 0.00 +0.005 A ATOM 57 C LIG 1 8.949 -3.112 1.013 0.00 0.00 +0.041 A ATOM 58 C LIG 1 9.475 -2.224 0.068 0.00 0.00 +0.112 A ATOM 59 C LIG 1 8.784 -2.005 -1.112 0.00 0.00 +0.157 A ATOM 60 O LIG 1 9.499 -1.111 -1.852 0.00 0.00 -0.425 OA ATOM 61 C LIG 1 10.591 -0.853 -1.077 0.00 0.00 +0.286 A ATOM 62 C LIG 1 7.581 -2.610 -1.450 0.00 0.00 +0.049 A ATOM 63 N LIG 1 10.620 -1.470 0.081 0.00 0.00 -0.196 NA ATOM 64 C LIG 1 7.060 -3.489 -0.491 0.00 0.00 +0.014 A BRANCH 61 65 ATOM 65 N LIG 1 11.478 0.006 -1.580 0.00 0.00 -0.313 N ATOM 66 H LIG 1 11.161 0.626 -2.315 0.00 0.00 +0.147 HD ATOM 67 H LIG 1 12.130 0.419 -0.926 0.00 0.00 +0.147 HD ENDBRANCH 61 65 ENDBRANCH 53 56 BRANCH 50 68 ATOM 68 N LIG 1 7.216 -2.159 3.792 0.00 0.00 -0.342 N ATOM 69 H LIG 1 7.757 -1.924 2.975 0.00 0.00 +0.144 HD ATOM 70 H LIG 1 7.387 -1.638 4.643 0.00 0.00 +0.144 HD ENDBRANCH 50 68 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 1 71 ATOM 71 C LIG 1 -0.796 5.494 4.963 0.00 0.00 +0.010 C BRANCH 71 72 ATOM 72 C LIG 1 -0.361 4.021 5.167 0.00 0.00 +0.027 C ATOM 73 C LIG 1 -0.250 3.717 6.666 0.00 0.00 +0.011 C BRANCH 72 99 ATOM 74 C LIG 1 -1.919 1.829 -5.764 0.00 0.00 +0.146 C ATOM 75 C LIG 1 -1.098 0.545 -5.831 0.00 0.00 -0.044 C ATOM 76 C LIG 1 -1.862 -0.717 -6.148 0.00 0.00 +0.042 C ATOM 77 C LIG 1 0.232 0.470 -5.610 0.00 0.00 +0.001 C ATOM 78 C LIG 1 1.107 1.560 -5.230 0.00 0.00 +0.000 C ATOM 79 C LIG 1 2.396 1.458 -4.869 0.00 0.00 -0.000 C ATOM 80 C LIG 1 3.213 0.272 -4.764 0.00 0.00 -0.004 C ATOM 81 C LIG 1 3.058 -0.766 -3.924 0.00 0.00 -0.024 C ATOM 82 C LIG 1 1.964 -0.980 -2.904 0.00 0.00 +0.009 C ATOM 83 C LIG 1 1.484 -2.436 -2.935 0.00 0.00 +0.012 C ATOM 84 C LIG 1 2.383 -0.533 -1.490 0.00 0.00 +0.018 C ATOM 85 C LIG 1 3.610 -1.238 -0.885 0.00 0.00 +0.055 C ATOM 86 C LIG 1 4.786 -0.282 -0.716 0.00 0.00 +0.015 C ATOM 87 C LIG 1 3.204 -1.972 0.400 0.00 0.00 +0.167 C ATOM 88 O LIG 1 2.951 -3.184 0.326 0.00 0.00 -0.294 OA ATOM 89 C LIG 1 2.966 -1.170 1.704 0.00 0.00 +0.216 C ATOM 90 C LIG 1 2.359 -2.144 2.760 0.00 0.00 +0.176 C ATOM 91 C LIG 1 2.240 -1.625 4.193 0.00 0.00 -0.045 C ATOM 92 C LIG 1 3.484 -1.875 5.022 0.00 0.00 +0.041 C ATOM 93 C LIG 1 1.163 -1.092 4.809 0.00 0.00 -0.015 C ATOM 94 C LIG 1 -0.209 -0.802 4.254 0.00 0.00 +0.075 C ATOM 95 C LIG 1 -1.188 -1.914 4.627 0.00 0.00 +0.020 C ATOM 96 C LIG 1 -0.707 0.527 4.840 0.00 0.00 +0.143 C ATOM 97 O LIG 1 -1.176 0.595 5.978 0.00 0.00 -0.297 OA ATOM 98 C LIG 1 -0.531 1.754 3.965 0.00 0.00 +0.119 C ATOM 99 C LIG 1 -1.306 2.981 4.476 0.00 0.00 +0.186 C ATOM 100 O LIG 1 -1.986 3.609 3.362 0.00 0.00 -0.459 OA ATOM 101 C LIG 1 -3.170 3.046 2.955 0.00 0.00 +0.328 C ATOM 102 O LIG 1 -3.572 1.952 3.329 0.00 0.00 -0.249 OA ATOM 103 C LIG 1 -3.928 4.067 2.072 0.00 0.00 +0.185 C ATOM 104 N LIG 1 -4.955 3.540 1.146 0.00 0.00 -0.282 N ATOM 105 C LIG 1 -6.102 2.901 1.781 0.00 0.00 +0.109 C ATOM 106 C LIG 1 -6.808 3.896 2.699 0.00 0.00 +0.019 C ATOM 107 C LIG 1 -5.833 4.536 3.690 0.00 0.00 +0.004 C ATOM 108 C LIG 1 -5.087 3.916 -0.202 0.00 0.00 +0.288 C ATOM 109 O LIG 1 -6.002 3.527 -0.932 0.00 0.00 -0.267 OA ATOM 110 C LIG 1 -4.142 4.954 -0.809 0.00 0.00 +0.276 C ATOM 111 O LIG 1 -3.721 5.875 -0.110 0.00 0.00 -0.281 OA ATOM 112 C LIG 1 -3.927 4.849 -2.352 0.00 0.00 +0.240 C ATOM 113 O LIG 1 -3.381 3.588 -2.720 0.00 0.00 -0.339 OA ATOM 114 C LIG 1 -3.283 3.353 -4.143 0.00 0.00 +0.125 C ATOM 115 C LIG 1 -2.884 4.628 -4.904 0.00 0.00 +0.032 C ATOM 116 C LIG 1 -2.090 5.562 -4.014 0.00 0.00 +0.011 C ATOM 117 C LIG 1 -2.911 5.960 -2.775 0.00 0.00 +0.054 C ATOM 118 C LIG 1 -3.581 7.323 -2.988 0.00 0.00 +0.013 C ATOM 119 C LIG 1 -4.599 5.112 2.983 0.00 0.00 +0.034 C ATOM 120 C LIG 1 -2.297 2.176 -4.312 0.00 0.00 +0.067 C BRANCH 112 121 ATOM 121 O LIG 1 -5.168 5.038 -3.026 0.00 0.00 -0.358 OA ATOM 122 H LIG 1 -5.763 4.353 -2.655 0.00 0.00 +0.213 HD ENDBRANCH 112 121 BRANCH 74 124 ATOM 123 C LIG 1 -2.960 2.067 -7.892 0.00 0.00 +0.194 C ATOM 124 O LIG 1 -3.123 1.698 -6.527 0.00 0.00 -0.375 OA ENDBRANCH 74 124 BRANCH 89 125 ATOM 125 O LIG 1 4.210 -0.617 2.121 0.00 0.00 -0.369 OA ATOM 126 C LIG 1 4.092 0.706 2.632 0.00 0.00 +0.195 C ENDBRANCH 89 125 BRANCH 90 127 ATOM 127 O LIG 1 1.064 -2.566 2.300 0.00 0.00 -0.384 OA ATOM 128 H LIG 1 1.251 -3.324 1.706 0.00 0.00 +0.210 HD ENDBRANCH 90 127 ENDBRANCH 72 99 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 43