REMARK Name = BDB063285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.121 -0.088 -6.838 0.00 0.00 -0.249 N ATOM 2 N LIG 1 4.591 -0.070 -8.097 0.00 0.00 -0.065 NA ATOM 3 N LIG 1 4.872 -1.322 -8.434 0.00 0.00 -0.135 NA ATOM 4 C LIG 1 4.578 -2.129 -7.368 0.00 0.00 +0.083 A ATOM 5 C LIG 1 4.091 -1.353 -6.337 0.00 0.00 +0.133 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 3.707 1.134 -6.191 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LIG 1 2.506 1.776 -6.883 0.00 0.00 +0.183 C BRANCH 7 8 ATOM 8 O LIG 1 1.953 2.822 -6.076 0.00 0.00 -0.376 OA BRANCH 8 9 ATOM 9 C LIG 1 1.033 2.336 -5.096 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 -0.401 2.664 -5.509 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 -1.300 1.840 -4.770 0.00 0.00 -0.375 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.637 2.333 -4.798 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 -3.583 1.174 -4.508 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 -4.895 1.659 -4.216 0.00 0.00 -0.375 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.833 0.584 -4.207 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 -7.204 1.072 -3.738 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 O LIG 1 -8.203 0.074 -3.941 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.191 -0.968 -2.964 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -8.674 -2.257 -3.629 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 -8.638 -3.397 -2.772 0.00 0.00 -0.375 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.311 -3.840 -2.466 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 -7.349 -5.290 -1.984 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 O LIG 1 -7.935 -5.353 -0.679 0.00 0.00 -0.375 OA BRANCH 23 24 ATOM 24 C LIG 1 -8.040 -6.697 -0.189 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 -6.790 -7.109 0.588 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 -5.727 -7.426 -0.318 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.576 -7.984 0.329 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 -3.806 -6.957 1.164 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 O LIG 1 -4.404 -6.838 2.460 0.00 0.00 -0.377 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.840 -5.776 3.236 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 -4.595 -4.476 2.982 0.00 0.00 +0.124 C BRANCH 31 36 ATOM 32 N LIG 1 -4.951 0.367 2.506 0.00 0.00 -0.326 N ATOM 33 C LIG 1 -6.208 -0.376 2.708 0.00 0.00 +0.124 C ATOM 34 C LIG 1 -5.869 -1.877 2.856 0.00 0.00 +0.126 C ATOM 35 N LIG 1 -4.710 -2.127 3.732 0.00 0.00 -0.298 N ATOM 36 C LIG 1 -4.040 -3.337 3.816 0.00 0.00 +0.218 C ATOM 37 O LIG 1 -3.039 -3.484 4.519 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 -4.239 -0.978 4.509 0.00 0.00 +0.126 C ATOM 39 C LIG 1 -3.984 0.265 3.628 0.00 0.00 +0.124 C BRANCH 32 43 ATOM 40 C LIG 1 -5.414 4.188 0.715 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -4.845 3.115 0.017 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -4.674 1.844 0.612 0.00 0.00 +0.078 A ATOM 43 C LIG 1 -5.085 1.633 1.936 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -5.633 2.708 2.642 0.00 0.00 +0.026 A ATOM 45 C LIG 1 -5.781 3.966 2.046 0.00 0.00 +0.028 A BRANCH 40 53 ATOM 46 C LIG 1 -6.335 9.544 -4.313 0.00 0.00 -0.016 A ATOM 47 C LIG 1 -6.088 9.085 -3.009 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -6.093 7.703 -2.678 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -6.352 6.770 -3.708 0.00 0.00 +0.073 A ATOM 50 N LIG 1 -6.374 5.436 -3.519 0.00 0.00 -0.253 NA ATOM 51 C LIG 1 -6.110 4.938 -2.290 0.00 0.00 +0.139 A ATOM 52 C LIG 1 -5.822 5.748 -1.222 0.00 0.00 +0.094 A ATOM 53 N LIG 1 -5.564 5.470 0.138 0.00 0.00 -0.259 N ATOM 54 C LIG 1 -5.492 6.705 0.833 0.00 0.00 +0.335 A ATOM 55 O LIG 1 -5.305 6.894 2.027 0.00 0.00 -0.246 OA ATOM 56 N LIG 1 -5.649 7.721 -0.140 0.00 0.00 -0.294 N ATOM 57 C LIG 1 -5.642 9.117 0.189 0.00 0.00 +0.154 C ATOM 58 C LIG 1 -6.613 7.234 -4.987 0.00 0.00 +0.029 A ATOM 59 C LIG 1 -5.856 7.135 -1.409 0.00 0.00 +0.081 A ATOM 60 C LIG 1 -6.607 8.596 -5.299 0.00 0.00 +0.010 A BRANCH 46 64 ATOM 61 C LIG 1 -6.261 13.655 -5.270 0.00 0.00 +0.214 A ATOM 62 N LIG 1 -7.421 12.984 -5.422 0.00 0.00 -0.221 NA ATOM 63 C LIG 1 -7.405 11.665 -5.103 0.00 0.00 +0.123 A ATOM 64 C LIG 1 -6.287 10.973 -4.632 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -5.109 11.713 -4.490 0.00 0.00 +0.015 A ATOM 66 C LIG 1 -5.093 13.070 -4.809 0.00 0.00 +0.068 A BRANCH 61 68 ATOM 67 C LIG 1 -7.413 15.533 -6.069 0.00 0.00 +0.279 C ATOM 68 O LIG 1 -6.193 15.001 -5.566 0.00 0.00 -0.480 OA ENDBRANCH 61 68 ENDBRANCH 46 64 ENDBRANCH 40 53 BRANCH 42 69 ATOM 69 C LIG 1 -4.041 0.726 -0.178 0.00 0.00 +0.419 C ATOM 70 F LIG 1 -3.620 1.128 -1.413 0.00 0.00 -0.166 F ATOM 71 F LIG 1 -2.931 0.192 0.406 0.00 0.00 -0.166 F ATOM 72 F LIG 1 -4.888 -0.317 -0.418 0.00 0.00 -0.166 F ENDBRANCH 42 69 ENDBRANCH 32 43 ENDBRANCH 31 36 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 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 73 ATOM 73 C LIG 1 4.780 -3.600 -7.438 0.00 0.00 +0.059 C BRANCH 73 74 ATOM 74 C LIG 1 6.250 -3.992 -7.273 0.00 0.00 +0.008 C BRANCH 74 75 ATOM 75 C LIG 1 6.490 -5.504 -7.389 0.00 0.00 +0.028 C BRANCH 75 76 ATOM 76 C LIG 1 5.863 -6.316 -6.256 0.00 0.00 +0.160 C BRANCH 76 77 ATOM 77 O LIG 1 6.399 -5.866 -5.015 0.00 0.00 -0.374 OA BRANCH 77 78 ATOM 78 C LIG 1 5.415 -5.649 -3.995 0.00 0.00 +0.147 C ATOM 79 C LIG 1 4.979 -6.964 -3.312 0.00 0.00 +0.147 C ATOM 80 C LIG 1 4.060 -6.669 -2.116 0.00 0.00 +0.037 C ATOM 81 C LIG 1 4.683 -5.700 -1.091 0.00 0.00 -0.008 C ATOM 82 C LIG 1 5.144 -4.420 -1.809 0.00 0.00 +0.006 C ATOM 83 C LIG 1 6.069 -4.718 -2.977 0.00 0.00 +0.034 C BRANCH 79 84 ATOM 84 O LIG 1 4.254 -7.767 -4.259 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 4.360 -9.160 -4.002 0.00 0.00 +0.194 C ENDBRANCH 79 84 BRANCH 81 86 ATOM 86 C LIG 1 3.647 -5.378 0.011 0.00 0.00 +0.010 C BRANCH 86 87 ATOM 87 C LIG 1 4.182 -4.942 1.398 0.00 0.00 +0.027 C ATOM 88 C LIG 1 5.558 -4.264 1.451 0.00 0.00 +0.011 C BRANCH 87 89 ATOM 89 C LIG 1 3.151 -4.131 2.253 0.00 0.00 +0.186 C ATOM 90 O LIG 1 2.153 -3.346 1.543 0.00 0.00 -0.459 OA ATOM 91 C LIG 1 2.524 -2.332 0.716 0.00 0.00 +0.328 C ATOM 92 O LIG 1 3.647 -2.189 0.264 0.00 0.00 -0.249 OA ATOM 93 C LIG 1 1.352 -1.345 0.481 0.00 0.00 +0.185 C ATOM 94 N LIG 1 1.375 -0.745 -0.875 0.00 0.00 -0.282 N ATOM 95 C LIG 1 0.662 -1.434 -1.947 0.00 0.00 +0.109 C ATOM 96 C LIG 1 0.299 -2.871 -1.600 0.00 0.00 +0.019 C ATOM 97 C LIG 1 -0.472 -2.972 -0.287 0.00 0.00 +0.004 C ATOM 98 C LIG 1 2.003 0.462 -1.197 0.00 0.00 +0.288 C ATOM 99 O LIG 1 1.993 0.960 -2.318 0.00 0.00 -0.267 OA ATOM 100 C LIG 1 2.738 1.192 -0.100 0.00 0.00 +0.276 C ATOM 101 O LIG 1 3.748 0.650 0.348 0.00 0.00 -0.281 OA ATOM 102 C LIG 1 2.192 2.575 0.341 0.00 0.00 +0.240 C ATOM 103 O LIG 1 3.018 2.840 1.483 0.00 0.00 -0.339 OA ATOM 104 C LIG 1 2.745 4.024 2.225 0.00 0.00 +0.125 C ATOM 105 C LIG 1 1.346 3.898 2.812 0.00 0.00 +0.032 C ATOM 106 C LIG 1 0.343 3.739 1.678 0.00 0.00 +0.011 C ATOM 107 C LIG 1 3.826 4.106 3.316 0.00 0.00 +0.067 C ATOM 108 C LIG 1 4.902 5.190 3.063 0.00 0.00 +0.146 C ATOM 109 C LIG 1 6.168 4.897 3.875 0.00 0.00 -0.044 C ATOM 110 C LIG 1 5.950 4.959 5.373 0.00 0.00 +0.042 C ATOM 111 C LIG 1 7.416 4.614 3.442 0.00 0.00 +0.001 C ATOM 112 C LIG 1 7.935 4.513 2.098 0.00 0.00 +0.000 C ATOM 113 C LIG 1 7.652 3.601 1.159 0.00 0.00 -0.000 C ATOM 114 C LIG 1 6.721 2.506 1.242 0.00 0.00 -0.004 C ATOM 115 C LIG 1 6.808 1.350 1.915 0.00 0.00 -0.024 C ATOM 116 C LIG 1 7.872 0.736 2.794 0.00 0.00 +0.009 C ATOM 117 C LIG 1 9.262 1.372 2.764 0.00 0.00 +0.012 C ATOM 118 C LIG 1 7.343 0.623 4.244 0.00 0.00 +0.018 C ATOM 119 C LIG 1 7.189 -0.839 4.721 0.00 0.00 +0.055 C ATOM 120 C LIG 1 8.551 -1.497 4.937 0.00 0.00 +0.015 C ATOM 121 C LIG 1 6.373 -0.901 6.015 0.00 0.00 +0.167 C ATOM 122 O LIG 1 6.211 0.101 6.719 0.00 0.00 -0.294 OA ATOM 123 C LIG 1 5.804 -2.262 6.455 0.00 0.00 +0.216 C ATOM 124 C LIG 1 4.348 -2.088 6.972 0.00 0.00 +0.176 C ATOM 125 C LIG 1 3.258 -2.011 5.901 0.00 0.00 -0.045 C ATOM 126 C LIG 1 3.014 -0.608 5.385 0.00 0.00 +0.041 C ATOM 127 C LIG 1 2.502 -3.022 5.411 0.00 0.00 -0.015 C ATOM 128 C LIG 1 2.570 -4.507 5.698 0.00 0.00 +0.075 C ATOM 129 C LIG 1 1.237 -5.033 6.221 0.00 0.00 +0.020 C ATOM 130 C LIG 1 3.006 -5.317 4.464 0.00 0.00 +0.143 C ATOM 131 O LIG 1 3.897 -6.165 4.548 0.00 0.00 -0.297 OA ATOM 132 C LIG 1 0.696 2.547 0.761 0.00 0.00 +0.054 C ATOM 133 C LIG 1 -0.292 2.558 -0.413 0.00 0.00 +0.013 C ATOM 134 C LIG 1 -0.042 -1.932 0.751 0.00 0.00 +0.034 C ATOM 135 C LIG 1 2.316 -5.072 3.139 0.00 0.00 +0.119 C BRANCH 102 136 ATOM 136 O LIG 1 2.430 3.597 -0.604 0.00 0.00 -0.358 OA ATOM 137 H LIG 1 3.401 3.628 -0.690 0.00 0.00 +0.213 HD ENDBRANCH 102 136 BRANCH 124 138 ATOM 138 O LIG 1 4.043 -3.121 7.919 0.00 0.00 -0.384 OA ATOM 139 H LIG 1 3.118 -2.979 8.186 0.00 0.00 +0.210 HD ENDBRANCH 124 138 BRANCH 123 140 ATOM 140 O LIG 1 5.889 -3.251 5.423 0.00 0.00 -0.369 OA ATOM 141 C LIG 1 6.292 -4.526 5.915 0.00 0.00 +0.195 C ENDBRANCH 123 140 BRANCH 108 142 ATOM 142 O LIG 1 5.146 5.320 1.662 0.00 0.00 -0.375 OA ATOM 143 C LIG 1 5.440 6.655 1.268 0.00 0.00 +0.194 C ENDBRANCH 108 142 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 81 86 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 4 73 TORSDOF 46