REMARK Name = BDB063308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.904 0.719 2.806 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.195 -0.196 2.089 0.00 0.00 -0.279 N ATOM 3 H LIG 1 0.540 -1.141 2.163 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 1.943 0.415 3.379 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 5 ATOM 5 O LIG 1 0.332 1.941 2.798 0.00 0.00 -0.444 OA BRANCH 5 9 ATOM 6 C LIG 1 0.774 4.672 1.469 0.00 0.00 -0.008 C ATOM 7 C LIG 1 2.145 4.066 1.828 0.00 0.00 +0.039 C ATOM 8 C LIG 1 2.233 3.461 3.237 0.00 0.00 +0.159 C ATOM 9 C LIG 1 0.867 2.929 3.702 0.00 0.00 +0.207 C ATOM 10 C LIG 1 -0.166 4.065 3.777 0.00 0.00 +0.047 C ATOM 11 C LIG 1 0.048 5.167 2.731 0.00 0.00 +0.007 C BRANCH 8 12 ATOM 12 O LIG 1 2.705 4.494 4.117 0.00 0.00 -0.376 OA ATOM 13 C LIG 1 3.388 3.992 5.258 0.00 0.00 +0.194 C ENDBRANCH 8 12 BRANCH 6 14 ATOM 14 C LIG 1 0.876 5.821 0.444 0.00 0.00 +0.010 C BRANCH 14 15 ATOM 15 C LIG 1 1.439 5.507 -0.968 0.00 0.00 +0.027 C ATOM 16 C LIG 1 2.966 5.352 -0.965 0.00 0.00 +0.011 C BRANCH 15 41 ATOM 17 C LIG 1 -3.813 1.057 5.017 0.00 0.00 +0.146 C ATOM 18 C LIG 1 -4.684 -0.072 5.578 0.00 0.00 -0.044 C ATOM 19 C LIG 1 -5.971 0.396 6.218 0.00 0.00 +0.042 C ATOM 20 C LIG 1 -4.408 -1.394 5.639 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -3.214 -2.097 5.236 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.893 -2.612 4.040 0.00 0.00 -0.000 C ATOM 23 C LIG 1 -3.684 -2.594 2.829 0.00 0.00 -0.004 C ATOM 24 C LIG 1 -3.358 -3.199 1.671 0.00 0.00 -0.024 C ATOM 25 C LIG 1 -2.091 -3.982 1.357 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -2.371 -5.469 1.603 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.600 -3.728 -0.094 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -0.065 -3.631 -0.244 0.00 0.00 +0.055 C ATOM 29 C LIG 1 0.680 -4.867 0.248 0.00 0.00 +0.015 C ATOM 30 C LIG 1 0.304 -3.379 -1.714 0.00 0.00 +0.167 C ATOM 31 O LIG 1 0.492 -4.322 -2.491 0.00 0.00 -0.294 OA ATOM 32 C LIG 1 0.384 -1.907 -2.172 0.00 0.00 +0.216 C ATOM 33 C LIG 1 1.841 -1.439 -2.496 0.00 0.00 +0.176 C ATOM 34 C LIG 1 2.190 -0.076 -1.892 0.00 0.00 -0.045 C ATOM 35 C LIG 1 2.575 -0.148 -0.424 0.00 0.00 +0.041 C ATOM 36 C LIG 1 2.207 1.145 -2.475 0.00 0.00 -0.020 C ATOM 37 C LIG 1 1.872 1.700 -3.856 0.00 0.00 +0.038 C ATOM 38 C LIG 1 1.627 0.673 -4.965 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.708 2.757 -3.767 0.00 0.00 +0.128 C ATOM 40 C LIG 1 1.163 4.108 -3.150 0.00 0.00 +0.077 C ATOM 41 C LIG 1 0.716 4.324 -1.687 0.00 0.00 +0.182 C ATOM 42 O LIG 1 -0.737 4.412 -1.611 0.00 0.00 -0.460 OA ATOM 43 C LIG 1 -1.370 5.536 -2.045 0.00 0.00 +0.328 C ATOM 44 O LIG 1 -0.822 6.514 -2.545 0.00 0.00 -0.249 OA ATOM 45 C LIG 1 -2.886 5.463 -1.792 0.00 0.00 +0.185 C ATOM 46 N LIG 1 -3.302 6.451 -0.769 0.00 0.00 -0.282 N ATOM 47 C LIG 1 -3.519 7.804 -1.269 0.00 0.00 +0.109 C ATOM 48 C LIG 1 -4.715 7.821 -2.223 0.00 0.00 +0.019 C ATOM 49 C LIG 1 -4.932 6.480 -2.934 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -3.730 6.155 0.527 0.00 0.00 +0.288 C ATOM 51 O LIG 1 -4.187 6.988 1.307 0.00 0.00 -0.267 OA ATOM 52 C LIG 1 -3.711 4.718 1.017 0.00 0.00 +0.276 C ATOM 53 O LIG 1 -2.704 4.032 0.847 0.00 0.00 -0.281 OA ATOM 54 C LIG 1 -5.009 4.237 1.739 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -4.606 3.899 3.072 0.00 0.00 -0.339 OA ATOM 56 C LIG 1 -5.240 2.788 3.725 0.00 0.00 +0.125 C ATOM 57 C LIG 1 -6.654 2.554 3.202 0.00 0.00 +0.032 C ATOM 58 C LIG 1 -6.696 2.306 1.707 0.00 0.00 +0.011 C ATOM 59 C LIG 1 -5.558 3.014 0.957 0.00 0.00 +0.054 C ATOM 60 C LIG 1 -6.060 3.372 -0.447 0.00 0.00 +0.013 C ATOM 61 C LIG 1 -3.622 5.718 -3.131 0.00 0.00 +0.034 C ATOM 62 C LIG 1 -4.308 1.559 3.635 0.00 0.00 +0.067 C BRANCH 54 63 ATOM 63 O LIG 1 -6.059 5.180 1.841 0.00 0.00 -0.358 OA ATOM 64 H LIG 1 -5.646 6.004 2.174 0.00 0.00 +0.213 HD ENDBRANCH 54 63 BRANCH 17 66 ATOM 65 C LIG 1 -1.644 0.912 5.986 0.00 0.00 +0.194 C ATOM 66 O LIG 1 -2.452 0.632 4.849 0.00 0.00 -0.375 OA ENDBRANCH 17 66 BRANCH 32 67 ATOM 67 O LIG 1 -0.525 -1.536 -3.220 0.00 0.00 -0.369 OA ATOM 68 C LIG 1 -0.568 -2.424 -4.330 0.00 0.00 +0.195 C ENDBRANCH 32 67 BRANCH 33 69 ATOM 69 O LIG 1 2.818 -2.356 -1.992 0.00 0.00 -0.384 OA ATOM 70 H LIG 1 3.602 -2.286 -2.582 0.00 0.00 +0.210 HD ENDBRANCH 33 69 BRANCH 39 71 ATOM 71 O LIG 1 0.254 3.050 -5.101 0.00 0.00 -0.379 OA ATOM 72 C LIG 1 -1.159 2.945 -5.227 0.00 0.00 +0.194 C ENDBRANCH 39 71 ENDBRANCH 15 41 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 2 73 ATOM 73 C LIG 1 -1.189 -0.010 1.697 0.00 0.00 +0.135 C BRANCH 73 74 ATOM 74 C LIG 1 -1.378 0.727 0.371 0.00 0.00 +0.178 C BRANCH 74 75 ATOM 75 O LIG 1 -2.112 -0.139 -0.504 0.00 0.00 -0.376 OA BRANCH 75 76 ATOM 76 C LIG 1 -2.378 0.414 -1.792 0.00 0.00 +0.188 C BRANCH 76 77 ATOM 77 C LIG 1 -3.509 1.435 -1.758 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 O LIG 1 -3.879 1.924 -3.051 0.00 0.00 -0.375 OA BRANCH 78 79 ATOM 79 C LIG 1 -4.718 1.004 -3.748 0.00 0.00 +0.188 C BRANCH 79 80 ATOM 80 C LIG 1 -5.230 1.630 -5.045 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 O LIG 1 -6.056 0.674 -5.699 0.00 0.00 -0.375 OA BRANCH 81 82 ATOM 82 C LIG 1 -6.638 1.135 -6.920 0.00 0.00 +0.188 C BRANCH 82 83 ATOM 83 C LIG 1 -5.667 1.114 -8.109 0.00 0.00 +0.188 C BRANCH 83 84 ATOM 84 O LIG 1 -5.414 -0.195 -8.623 0.00 0.00 -0.375 OA BRANCH 84 85 ATOM 85 C LIG 1 -4.604 -1.050 -7.812 0.00 0.00 +0.188 C BRANCH 85 86 ATOM 86 C LIG 1 -3.130 -0.630 -7.751 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 O LIG 1 -2.467 -0.926 -8.986 0.00 0.00 -0.375 OA BRANCH 87 88 ATOM 88 C LIG 1 -1.757 -2.166 -8.946 0.00 0.00 +0.188 C BRANCH 88 89 ATOM 89 C LIG 1 -0.324 -1.936 -8.470 0.00 0.00 +0.188 C BRANCH 89 90 ATOM 90 O LIG 1 0.269 -3.171 -8.066 0.00 0.00 -0.375 OA BRANCH 90 91 ATOM 91 C LIG 1 1.642 -2.984 -7.718 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 C LIG 1 2.206 -4.252 -7.075 0.00 0.00 +0.188 C BRANCH 92 93 ATOM 93 O LIG 1 3.558 -4.043 -6.657 0.00 0.00 -0.375 OA BRANCH 93 94 ATOM 94 C LIG 1 3.640 -3.473 -5.349 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 C LIG 1 5.032 -2.888 -5.141 0.00 0.00 +0.188 C BRANCH 95 96 ATOM 96 O LIG 1 5.058 -2.083 -3.952 0.00 0.00 -0.377 OA BRANCH 96 97 ATOM 97 C LIG 1 6.303 -1.372 -3.870 0.00 0.00 +0.169 C BRANCH 97 98 ATOM 98 C LIG 1 6.351 -0.590 -2.568 0.00 0.00 +0.124 C BRANCH 98 99 ATOM 99 C LIG 1 6.922 -1.407 -1.427 0.00 0.00 +0.215 C ATOM 100 N LIG 1 6.577 -0.907 -0.185 0.00 0.00 -0.314 N ATOM 101 H LIG 1 5.938 -0.121 -0.136 0.00 0.00 +0.149 HD ATOM 102 O LIG 1 7.673 -2.369 -1.574 0.00 0.00 -0.276 OA BRANCH 100 103 ATOM 103 C LIG 1 6.972 -1.573 1.040 0.00 0.00 +0.127 C BRANCH 103 104 ATOM 104 C LIG 1 8.245 -1.001 1.632 0.00 0.00 +0.190 C BRANCH 104 105 ATOM 105 S LIG 1 8.782 -1.922 3.057 0.00 0.00 +0.001 S ATOM 106 O LIG 1 8.994 -3.291 2.620 0.00 0.00 -0.169 OA ATOM 107 O LIG 1 9.846 -1.190 3.714 0.00 0.00 -0.169 OA BRANCH 105 108 ATOM 108 C LIG 1 7.425 -1.967 4.191 0.00 0.00 +0.124 A ATOM 109 C LIG 1 6.756 -0.792 4.517 0.00 0.00 +0.152 A ATOM 110 F LIG 1 7.167 0.377 4.007 0.00 0.00 -0.203 F ATOM 111 C LIG 1 5.633 -0.809 5.352 0.00 0.00 -0.001 A ATOM 112 C LIG 1 4.917 0.466 5.686 0.00 0.00 +0.047 C ATOM 113 C LIG 1 5.176 -2.057 5.809 0.00 0.00 +0.043 A ATOM 114 C LIG 1 5.869 -3.237 5.517 0.00 0.00 +0.015 A ATOM 115 C LIG 1 7.003 -3.193 4.710 0.00 0.00 +0.030 A BRANCH 113 116 ATOM 116 C LIG 1 3.938 -2.186 6.604 0.00 0.00 +0.247 C ATOM 117 N LIG 1 2.765 -2.517 5.932 0.00 0.00 -0.290 N ATOM 118 C LIG 1 2.624 -2.565 4.483 0.00 0.00 +0.147 C ATOM 119 C LIG 1 2.742 -3.973 3.955 0.00 0.00 +0.012 A ATOM 120 C LIG 1 2.078 -5.074 4.511 0.00 0.00 +0.125 A ATOM 121 C LIG 1 2.298 -6.351 3.978 0.00 0.00 +0.046 A ATOM 122 C LIG 1 3.162 -6.551 2.897 0.00 0.00 +0.012 A ATOM 123 C LIG 1 3.835 -5.472 2.321 0.00 0.00 -0.016 A ATOM 124 O LIG 1 1.244 -5.077 5.597 0.00 0.00 -0.490 OA ATOM 125 C LIG 1 0.637 -3.846 5.988 0.00 0.00 +0.248 C ATOM 126 C LIG 1 3.598 -4.191 2.851 0.00 0.00 +0.017 A ATOM 127 C LIG 1 1.608 -2.922 6.726 0.00 0.00 +0.149 C ATOM 128 O LIG 1 4.022 -2.050 7.821 0.00 0.00 -0.270 OA BRANCH 123 129 ATOM 129 C LIG 1 4.783 -5.650 1.216 0.00 0.00 +0.000 A ATOM 130 C LIG 1 4.407 -6.149 -0.030 0.00 0.00 +0.121 A ATOM 131 N LIG 1 5.233 -6.251 -1.105 0.00 0.00 -0.240 NA ATOM 132 C LIG 1 6.499 -5.838 -0.958 0.00 0.00 +0.116 A ATOM 133 C LIG 1 6.986 -5.375 0.256 0.00 0.00 +0.044 A ATOM 134 C LIG 1 6.124 -5.287 1.347 0.00 0.00 +0.013 A BRANCH 132 135 ATOM 135 N LIG 1 7.335 -5.844 -2.084 0.00 0.00 -0.343 N ATOM 136 H LIG 1 7.622 -4.879 -2.262 0.00 0.00 +0.144 HD ATOM 137 H LIG 1 8.172 -6.378 -1.879 0.00 0.00 +0.144 HD ENDBRANCH 132 135 ENDBRANCH 123 129 ENDBRANCH 113 116 ENDBRANCH 105 108 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 100 103 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 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 2 73 TORSDOF 45