REMARK Name = BDB061525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.518 -2.058 1.577 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.302 -0.558 1.866 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.403 -0.117 3.016 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.023 0.306 0.846 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.696 1.204 1.203 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.882 0.046 -0.582 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.555 0.509 -1.197 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.955 -0.292 -1.933 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.997 1.733 -1.115 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.102 1.687 -1.596 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.228 3.054 -0.493 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.976 3.098 1.018 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.276 2.154 1.749 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.550 4.266 1.589 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.499 4.137 2.601 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.375 5.020 1.112 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.676 4.947 2.245 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.286 4.811 3.411 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.011 5.073 1.955 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.674 5.252 0.653 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.015 5.863 1.072 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.343 5.108 2.354 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.780 3.895 -0.101 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.930 3.015 0.019 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.790 3.788 -1.032 0.00 0.00 -0.303 N ATOM 26 H LIG 1 4.522 4.489 -1.068 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 4.171 2.497 -1.604 0.00 0.00 +0.156 C ATOM 28 C LIG 1 3.174 2.003 -2.647 0.00 0.00 +0.038 C ATOM 29 C LIG 1 5.547 2.671 -2.285 0.00 0.00 +0.234 C ATOM 30 O LIG 1 5.890 3.710 -2.849 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 6.367 1.564 -2.285 0.00 0.00 -0.302 N ATOM 32 H LIG 1 6.855 1.545 -3.177 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 7.414 1.480 -1.244 0.00 0.00 +0.169 C ATOM 34 C LIG 1 6.813 1.455 0.171 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.360 2.483 0.685 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 6.713 0.273 0.839 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.256 0.327 1.749 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.232 -1.051 0.465 0.00 0.00 +0.159 C ATOM 39 C LIG 1 6.446 -2.080 1.301 0.00 0.00 +0.234 C ATOM 40 O LIG 1 6.016 -1.785 2.418 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.273 -3.350 0.835 0.00 0.00 -0.305 N ATOM 42 H LIG 1 5.637 -3.896 1.422 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 6.409 -3.825 -0.530 0.00 0.00 +0.200 C ATOM 44 C LIG 1 5.130 -3.550 -1.320 0.00 0.00 +0.231 C ATOM 45 O LIG 1 4.870 -2.410 -1.715 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 4.238 -4.553 -1.557 0.00 0.00 -0.305 N ATOM 47 H LIG 1 3.355 -4.201 -1.917 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 4.244 -5.909 -1.019 0.00 0.00 +0.200 C ATOM 49 C LIG 1 3.682 -5.892 0.399 0.00 0.00 +0.231 C ATOM 50 O LIG 1 4.264 -5.259 1.287 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.522 -6.526 0.710 0.00 0.00 -0.302 N ATOM 52 H LIG 1 2.181 -6.237 1.628 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.530 -7.211 -0.118 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.916 -6.406 -1.275 0.00 0.00 +0.101 C ATOM 55 S LIG 1 0.556 -4.641 -0.947 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -0.979 -4.774 0.019 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -0.765 -5.062 1.500 0.00 0.00 +0.223 C ATOM 58 O LIG 1 0.309 -5.393 1.998 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -1.856 -4.975 2.318 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -1.654 -5.145 3.302 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -3.276 -4.870 1.953 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -3.926 -4.053 3.082 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -3.931 -4.475 4.241 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 2.986 4.975 3.030 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -4.410 -2.805 2.834 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -4.676 -2.291 3.671 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 2.056 -8.559 -0.648 0.00 0.00 +0.232 C ATOM 68 O LIG 1 3.238 -8.801 -0.879 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 1.095 -9.491 -0.942 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.211 -9.498 -0.448 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 1.451 -10.401 -1.222 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 33 72 ATOM 72 C LIG 1 8.466 2.600 -1.308 0.00 0.00 +0.152 C BRANCH 72 73 ATOM 73 C LIG 1 9.436 2.354 -2.431 0.00 0.00 +0.307 C ATOM 74 O LIG 1 9.393 1.398 -3.193 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O LIG 1 10.386 3.308 -2.529 0.00 0.00 -0.481 OA ATOM 76 H LIG 1 10.308 4.029 -1.875 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 33 72 BRANCH 16 77 ATOM 77 C LIG 1 -0.711 6.461 0.715 0.00 0.00 +0.033 C BRANCH 77 78 ATOM 78 C LIG 1 -1.110 7.434 1.836 0.00 0.00 +0.023 C BRANCH 78 79 ATOM 79 C LIG 1 -2.431 7.140 2.547 0.00 0.00 +0.115 C BRANCH 79 80 ATOM 80 N LIG 1 -3.510 6.889 1.615 0.00 0.00 -0.356 N ATOM 81 H LIG 1 -4.004 6.021 1.771 0.00 0.00 +0.162 HD BRANCH 80 82 ATOM 82 C LIG 1 -4.121 7.845 0.884 0.00 0.00 +0.188 C ATOM 83 N LIG 1 -3.729 9.061 0.796 0.00 0.00 -0.269 NA ATOM 84 H LIG 1 -4.337 9.560 0.144 0.00 0.00 +0.190 HD BRANCH 82 85 ATOM 85 N LIG 1 -5.183 7.382 0.199 0.00 0.00 -0.370 N ATOM 86 H LIG 1 -5.607 6.528 0.544 0.00 0.00 +0.159 HD ATOM 87 H LIG 1 -5.881 8.063 -0.071 0.00 0.00 +0.159 HD ENDBRANCH 82 85 ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 16 77 BRANCH 38 88 ATOM 88 C LIG 1 8.736 -1.104 0.779 0.00 0.00 +0.033 C BRANCH 88 89 ATOM 89 C LIG 1 9.475 -2.256 0.088 0.00 0.00 +0.023 C BRANCH 89 90 ATOM 90 C LIG 1 10.992 -2.162 0.273 0.00 0.00 +0.115 C BRANCH 90 91 ATOM 91 N LIG 1 11.516 -1.032 -0.472 0.00 0.00 -0.356 N ATOM 92 H LIG 1 11.119 -0.912 -1.395 0.00 0.00 +0.162 HD BRANCH 91 93 ATOM 93 C LIG 1 12.768 -0.544 -0.341 0.00 0.00 +0.188 C ATOM 94 N LIG 1 13.625 -0.793 0.578 0.00 0.00 -0.269 NA ATOM 95 H LIG 1 13.233 -1.452 1.250 0.00 0.00 +0.190 HD BRANCH 93 96 ATOM 96 N LIG 1 13.086 0.347 -1.299 0.00 0.00 -0.370 N ATOM 97 H LIG 1 14.074 0.576 -1.212 0.00 0.00 +0.159 HD ATOM 98 H LIG 1 12.877 0.061 -2.245 0.00 0.00 +0.159 HD ENDBRANCH 93 96 ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 38 88 BRANCH 11 99 ATOM 99 C LIG 1 -3.418 3.899 -0.996 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C LIG 1 -4.817 3.880 -0.414 0.00 0.00 -0.045 A ATOM 101 C LIG 1 -5.873 4.282 -1.261 0.00 0.00 +0.004 A ATOM 102 C LIG 1 -7.193 4.352 -0.809 0.00 0.00 +0.000 A ATOM 103 C LIG 1 -7.490 4.021 0.508 0.00 0.00 +0.000 A ATOM 104 C LIG 1 -6.464 3.640 1.366 0.00 0.00 +0.000 A ATOM 105 C LIG 1 -5.141 3.591 0.914 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 11 99 BRANCH 61 106 ATOM 106 C LIG 1 -3.890 -6.277 1.868 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -5.216 -6.279 1.149 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -6.415 -6.279 1.875 0.00 0.00 +0.007 A ATOM 109 C LIG 1 -7.643 -6.241 1.213 0.00 0.00 +0.045 A ATOM 110 C LIG 1 -7.669 -6.195 -0.178 0.00 0.00 +0.117 A ATOM 111 C LIG 1 -6.489 -6.195 -0.913 0.00 0.00 +0.045 A ATOM 112 C LIG 1 -5.263 -6.242 -0.252 0.00 0.00 +0.007 A BRANCH 110 113 ATOM 113 O LIG 1 -8.844 -6.139 -0.866 0.00 0.00 -0.507 OA ATOM 114 H LIG 1 -9.575 -6.270 -0.240 0.00 0.00 +0.292 HD ENDBRANCH 110 113 ENDBRANCH 106 107 ENDBRANCH 61 106 BRANCH 6 115 ATOM 115 C LIG 1 -5.104 0.534 -1.360 0.00 0.00 +0.033 C BRANCH 115 116 ATOM 116 C LIG 1 -5.185 -0.026 -2.786 0.00 0.00 +0.023 C BRANCH 116 117 ATOM 117 C LIG 1 -6.529 0.253 -3.465 0.00 0.00 +0.115 C BRANCH 117 118 ATOM 118 N LIG 1 -6.803 1.676 -3.514 0.00 0.00 -0.356 N ATOM 119 H LIG 1 -6.961 2.094 -2.601 0.00 0.00 +0.162 HD BRANCH 118 120 ATOM 120 C LIG 1 -7.489 2.283 -4.502 0.00 0.00 +0.188 C ATOM 121 N LIG 1 -7.403 2.059 -5.759 0.00 0.00 -0.269 NA ATOM 122 H LIG 1 -6.681 1.352 -5.918 0.00 0.00 +0.190 HD BRANCH 120 123 ATOM 123 N LIG 1 -8.319 3.244 -4.053 0.00 0.00 -0.370 N ATOM 124 H LIG 1 -8.946 2.920 -3.325 0.00 0.00 +0.159 HD ATOM 125 H LIG 1 -8.851 3.607 -4.838 0.00 0.00 +0.159 HD ENDBRANCH 120 123 ENDBRANCH 118 120 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 6 115 BRANCH 1 126 ATOM 126 C LIG 1 -5.839 -2.364 0.855 0.00 0.00 +0.034 C BRANCH 126 128 ATOM 127 C LIG 1 -7.492 -2.121 2.806 0.00 0.00 +0.007 C ATOM 128 C LIG 1 -7.114 -1.678 1.394 0.00 0.00 -0.015 C ATOM 129 C LIG 1 -8.282 -1.964 0.444 0.00 0.00 +0.007 C ENDBRANCH 126 128 ENDBRANCH 1 126 TORSDOF 29