REMARK Name = BDB063298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.740 0.532 2.422 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -4.852 -0.238 2.574 0.00 0.00 -0.279 N ATOM 3 H LIG 1 -5.319 -0.199 3.468 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -3.094 0.630 1.391 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -5.410 -0.976 1.462 0.00 0.00 +0.135 C BRANCH 5 6 ATOM 6 C LIG 1 -6.456 -0.174 0.677 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 -6.821 -0.751 -0.576 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 -7.285 -2.100 -0.503 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 -7.958 -2.475 -1.825 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 -9.318 -2.022 -1.796 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 -10.052 -2.367 -2.973 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 -9.673 -1.512 -4.184 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 -8.576 -2.113 -4.884 0.00 0.00 -0.375 OA BRANCH 13 14 ATOM 14 C LIG 1 -8.278 -1.397 -6.087 0.00 0.00 +0.188 C BRANCH 14 15 ATOM 15 C LIG 1 -6.982 -1.923 -6.706 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 -5.864 -1.267 -6.101 0.00 0.00 -0.375 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.611 -1.621 -6.693 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -4.011 -2.896 -6.091 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 -3.477 -2.602 -4.798 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.806 -3.705 -4.193 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 -1.367 -3.837 -4.695 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 O LIG 1 -0.654 -4.747 -3.856 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 0.716 -4.859 -4.242 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 1.460 -5.694 -3.207 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 O LIG 1 2.846 -5.760 -3.546 0.00 0.00 -0.375 OA BRANCH 25 26 ATOM 26 C LIG 1 3.583 -6.499 -2.563 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 C LIG 1 5.055 -6.575 -2.965 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 O LIG 1 5.681 -5.306 -2.742 0.00 0.00 -0.377 OA BRANCH 28 29 ATOM 29 C LIG 1 7.068 -5.344 -3.085 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 C LIG 1 7.702 -4.017 -2.705 0.00 0.00 +0.124 C BRANCH 30 31 ATOM 31 C LIG 1 7.983 -3.925 -1.220 0.00 0.00 +0.215 C ATOM 32 N LIG 1 8.280 -2.642 -0.806 0.00 0.00 -0.314 N ATOM 33 H LIG 1 8.188 -1.872 -1.461 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 7.990 -4.883 -0.455 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 8.608 -2.346 0.580 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 7.371 -2.294 1.462 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 S LIG 1 7.835 -1.924 3.134 0.00 0.00 +0.001 S ATOM 38 O LIG 1 8.427 -3.117 3.710 0.00 0.00 -0.169 OA ATOM 39 O LIG 1 8.552 -0.664 3.083 0.00 0.00 -0.169 OA BRANCH 37 40 ATOM 40 C LIG 1 6.335 -1.641 4.029 0.00 0.00 +0.124 A ATOM 41 C LIG 1 6.406 -0.854 5.181 0.00 0.00 +0.152 A ATOM 42 F LIG 1 7.584 -0.367 5.594 0.00 0.00 -0.203 F ATOM 43 C LIG 1 5.265 -0.577 5.943 0.00 0.00 -0.001 A ATOM 44 C LIG 1 5.363 0.299 7.158 0.00 0.00 +0.047 C ATOM 45 C LIG 1 4.044 -1.119 5.516 0.00 0.00 +0.043 A ATOM 46 C LIG 1 3.964 -1.903 4.355 0.00 0.00 +0.015 A ATOM 47 C LIG 1 5.113 -2.173 3.609 0.00 0.00 +0.030 A BRANCH 45 48 ATOM 48 C LIG 1 2.792 -0.856 6.262 0.00 0.00 +0.247 C ATOM 49 N LIG 1 2.159 -1.928 6.876 0.00 0.00 -0.290 N ATOM 50 C LIG 1 2.823 -3.172 7.242 0.00 0.00 +0.147 C ATOM 51 C LIG 1 2.361 -4.343 6.415 0.00 0.00 +0.012 A ATOM 52 C LIG 1 1.028 -4.567 6.044 0.00 0.00 +0.125 A ATOM 53 C LIG 1 0.711 -5.658 5.230 0.00 0.00 +0.046 A ATOM 54 C LIG 1 1.696 -6.556 4.812 0.00 0.00 +0.012 A ATOM 55 C LIG 1 3.031 -6.386 5.196 0.00 0.00 -0.016 A ATOM 56 O LIG 1 -0.055 -3.788 6.355 0.00 0.00 -0.490 OA ATOM 57 C LIG 1 0.025 -3.035 7.567 0.00 0.00 +0.248 C ATOM 58 C LIG 1 3.340 -5.275 6.000 0.00 0.00 +0.017 A ATOM 59 C LIG 1 0.797 -1.732 7.364 0.00 0.00 +0.149 C ATOM 60 O LIG 1 2.362 0.293 6.274 0.00 0.00 -0.270 OA BRANCH 55 61 ATOM 61 C LIG 1 4.079 -7.327 4.773 0.00 0.00 +0.000 A ATOM 62 C LIG 1 3.932 -8.707 4.906 0.00 0.00 +0.121 A ATOM 63 N LIG 1 4.859 -9.627 4.540 0.00 0.00 -0.240 NA ATOM 64 C LIG 1 6.008 -9.179 4.018 0.00 0.00 +0.116 A ATOM 65 C LIG 1 6.261 -7.825 3.841 0.00 0.00 +0.044 A ATOM 66 C LIG 1 5.289 -6.896 4.221 0.00 0.00 +0.013 A BRANCH 64 67 ATOM 67 N LIG 1 6.969 -10.126 3.650 0.00 0.00 -0.343 N ATOM 68 H LIG 1 7.825 -9.956 4.169 0.00 0.00 +0.144 HD ATOM 69 H LIG 1 7.180 -10.031 2.661 0.00 0.00 +0.144 HD ENDBRANCH 64 67 ENDBRANCH 55 61 ENDBRANCH 45 48 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 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 5 6 ENDBRANCH 2 5 BRANCH 1 70 ATOM 70 O LIG 1 -3.450 1.165 3.591 0.00 0.00 -0.444 OA BRANCH 70 74 ATOM 71 C LIG 1 0.279 3.207 3.911 0.00 0.00 -0.008 C ATOM 72 C LIG 1 -0.915 3.846 4.662 0.00 0.00 +0.039 C ATOM 73 C LIG 1 -2.238 3.039 4.650 0.00 0.00 +0.159 C ATOM 74 C LIG 1 -2.261 1.985 3.527 0.00 0.00 +0.207 C ATOM 75 C LIG 1 -1.044 1.047 3.620 0.00 0.00 +0.047 C ATOM 76 C LIG 1 0.224 1.699 4.157 0.00 0.00 +0.007 C BRANCH 73 77 ATOM 77 O LIG 1 -3.280 4.026 4.516 0.00 0.00 -0.376 OA ATOM 78 C LIG 1 -4.568 3.581 4.913 0.00 0.00 +0.194 C ENDBRANCH 73 77 BRANCH 71 79 ATOM 79 C LIG 1 0.278 3.595 2.411 0.00 0.00 +0.010 C BRANCH 79 80 ATOM 80 C LIG 1 1.669 3.789 1.742 0.00 0.00 +0.027 C ATOM 81 C LIG 1 2.492 2.500 1.764 0.00 0.00 +0.011 C BRANCH 80 107 ATOM 82 C LIG 1 -4.887 3.611 -2.264 0.00 0.00 +0.146 C ATOM 83 C LIG 1 -4.533 2.396 -3.112 0.00 0.00 -0.044 C ATOM 84 C LIG 1 -5.515 2.106 -4.221 0.00 0.00 +0.042 C ATOM 85 C LIG 1 -3.498 1.546 -2.916 0.00 0.00 +0.001 C ATOM 86 C LIG 1 -2.486 1.657 -1.887 0.00 0.00 +0.000 C ATOM 87 C LIG 1 -1.577 0.738 -1.517 0.00 0.00 -0.000 C ATOM 88 C LIG 1 -1.452 -0.618 -2.000 0.00 0.00 -0.004 C ATOM 89 C LIG 1 -0.462 -1.470 -1.684 0.00 0.00 -0.024 C ATOM 90 C LIG 1 0.781 -1.166 -0.878 0.00 0.00 +0.009 C ATOM 91 C LIG 1 0.537 -1.476 0.600 0.00 0.00 +0.012 C ATOM 92 C LIG 1 1.971 -1.979 -1.437 0.00 0.00 +0.018 C ATOM 93 C LIG 1 3.346 -1.424 -1.028 0.00 0.00 +0.055 C ATOM 94 C LIG 1 4.444 -2.458 -1.248 0.00 0.00 +0.015 C ATOM 95 C LIG 1 3.650 -0.117 -1.770 0.00 0.00 +0.167 C ATOM 96 O LIG 1 3.559 0.955 -1.163 0.00 0.00 -0.294 OA ATOM 97 C LIG 1 4.021 -0.191 -3.258 0.00 0.00 +0.216 C ATOM 98 C LIG 1 3.448 1.037 -4.030 0.00 0.00 +0.176 C ATOM 99 C LIG 1 4.143 2.385 -3.929 0.00 0.00 -0.045 C ATOM 100 C LIG 1 5.595 2.402 -4.362 0.00 0.00 +0.041 C ATOM 101 C LIG 1 3.592 3.569 -3.570 0.00 0.00 -0.015 C ATOM 102 C LIG 1 2.211 4.024 -3.142 0.00 0.00 +0.075 C ATOM 103 C LIG 1 1.095 3.023 -2.893 0.00 0.00 +0.020 C ATOM 104 C LIG 1 2.361 4.978 -1.947 0.00 0.00 +0.143 C ATOM 105 O LIG 1 2.236 6.198 -2.103 0.00 0.00 -0.297 OA ATOM 106 C LIG 1 2.692 4.416 -0.575 0.00 0.00 +0.119 C ATOM 107 C LIG 1 1.438 4.330 0.298 0.00 0.00 +0.186 C ATOM 108 O LIG 1 0.916 5.680 0.434 0.00 0.00 -0.459 OA ATOM 109 C LIG 1 -0.293 5.943 -0.128 0.00 0.00 +0.328 C ATOM 110 O LIG 1 -0.995 5.094 -0.669 0.00 0.00 -0.249 OA ATOM 111 C LIG 1 -0.674 7.438 -0.053 0.00 0.00 +0.185 C ATOM 112 N LIG 1 -2.144 7.571 0.067 0.00 0.00 -0.282 N ATOM 113 C LIG 1 -2.715 7.165 1.351 0.00 0.00 +0.109 C ATOM 114 C LIG 1 -2.081 7.956 2.490 0.00 0.00 +0.019 C ATOM 115 C LIG 1 -0.557 7.855 2.461 0.00 0.00 +0.004 C ATOM 116 C LIG 1 -3.010 7.971 -0.952 0.00 0.00 +0.288 C ATOM 117 O LIG 1 -4.229 8.031 -0.822 0.00 0.00 -0.267 OA ATOM 118 C LIG 1 -2.426 8.450 -2.274 0.00 0.00 +0.276 C ATOM 119 O LIG 1 -1.778 9.495 -2.280 0.00 0.00 -0.281 OA ATOM 120 C LIG 1 -2.749 7.605 -3.540 0.00 0.00 +0.240 C ATOM 121 O LIG 1 -4.046 7.035 -3.449 0.00 0.00 -0.339 OA ATOM 122 C LIG 1 -4.218 5.641 -3.723 0.00 0.00 +0.125 C ATOM 123 C LIG 1 -3.430 5.241 -4.963 0.00 0.00 +0.032 C ATOM 124 C LIG 1 -1.947 5.574 -4.875 0.00 0.00 +0.011 C ATOM 125 C LIG 1 -1.607 6.593 -3.776 0.00 0.00 +0.054 C ATOM 126 C LIG 1 -0.262 7.252 -4.115 0.00 0.00 +0.013 C ATOM 127 C LIG 1 -0.000 8.221 1.083 0.00 0.00 +0.034 C ATOM 128 C LIG 1 -3.943 4.816 -2.456 0.00 0.00 +0.067 C BRANCH 120 129 ATOM 129 O LIG 1 -2.788 8.453 -4.692 0.00 0.00 -0.358 OA ATOM 130 H LIG 1 -3.289 9.239 -4.414 0.00 0.00 +0.213 HD ENDBRANCH 120 129 BRANCH 82 132 ATOM 131 C LIG 1 -5.848 3.868 -0.094 0.00 0.00 +0.194 C ATOM 132 O LIG 1 -4.865 3.215 -0.885 0.00 0.00 -0.375 OA ENDBRANCH 82 132 BRANCH 97 133 ATOM 133 O LIG 1 5.433 -0.402 -3.375 0.00 0.00 -0.369 OA ATOM 134 C LIG 1 5.792 -1.080 -4.575 0.00 0.00 +0.195 C ENDBRANCH 97 133 BRANCH 98 135 ATOM 135 O LIG 1 3.370 0.712 -5.430 0.00 0.00 -0.384 OA ATOM 136 H LIG 1 2.917 1.460 -5.859 0.00 0.00 +0.210 HD ENDBRANCH 98 135 ENDBRANCH 80 107 ENDBRANCH 79 80 ENDBRANCH 71 79 ENDBRANCH 70 74 ENDBRANCH 1 70 TORSDOF 44