REMARK Name = BDB013813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 9.828 -2.493 1.320 0.00 0.00 +0.237 C ATOM 2 N LIG 1 8.534 -2.770 1.700 0.00 0.00 -0.286 N ATOM 3 C LIG 1 7.408 -1.946 1.221 0.00 0.00 +0.187 C ATOM 4 C LIG 1 7.260 -0.803 2.248 0.00 0.00 +0.242 C ATOM 5 N LIG 1 7.889 0.372 1.907 0.00 0.00 -0.255 N ATOM 6 H LIG 1 8.254 0.776 2.764 0.00 0.00 +0.158 HD ATOM 7 C LIG 1 7.159 1.421 1.406 0.00 0.00 +0.220 C ATOM 8 C LIG 1 6.284 1.168 0.194 0.00 0.00 +0.109 C ATOM 9 C LIG 1 5.254 2.299 -0.018 0.00 0.00 +0.088 C ATOM 10 C LIG 1 4.311 2.369 1.184 0.00 0.00 +0.217 C ATOM 11 N LIG 1 3.549 3.483 1.382 0.00 0.00 -0.303 N ATOM 12 H LIG 1 3.108 3.472 2.296 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.681 4.797 0.746 0.00 0.00 +0.163 C ATOM 14 C LIG 1 2.412 5.668 0.884 0.00 0.00 +0.067 C ATOM 15 C LIG 1 1.092 4.935 0.859 0.00 0.00 -0.045 A ATOM 16 C LIG 1 0.264 4.974 1.987 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.962 4.307 1.997 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -1.371 3.580 0.883 0.00 0.00 +0.121 A ATOM 19 O LIG 1 -2.592 2.981 0.980 0.00 0.00 -0.486 OA ATOM 20 C LIG 1 -2.648 1.626 0.506 0.00 0.00 +0.287 C ATOM 21 C LIG 1 -3.528 1.503 -0.685 0.00 0.00 +0.120 A ATOM 22 N LIG 1 -3.017 1.231 -1.932 0.00 0.00 -0.131 NA ATOM 23 N LIG 1 -4.016 1.241 -2.799 0.00 0.00 -0.065 NA ATOM 24 N LIG 1 -5.150 1.519 -2.125 0.00 0.00 -0.246 N ATOM 25 C LIG 1 -6.327 1.878 -2.878 0.00 0.00 +0.140 C ATOM 26 C LIG 1 -7.464 0.851 -2.997 0.00 0.00 +0.186 C ATOM 27 C LIG 1 -7.125 -0.562 -2.458 0.00 0.00 +0.236 C ATOM 28 N LIG 1 -7.682 -0.875 -1.242 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -8.215 -0.150 -0.766 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -7.670 -2.202 -0.619 0.00 0.00 +0.163 C ATOM 31 C LIG 1 -6.428 -2.398 0.273 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -5.468 -3.326 -0.021 0.00 0.00 -0.301 N ATOM 33 H LIG 1 -4.848 -3.449 0.770 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.696 -3.357 -1.278 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -3.731 -2.165 -1.421 0.00 0.00 +0.069 C ATOM 36 C LIG 1 -2.543 -2.129 -0.485 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.250 -2.312 -0.991 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -0.136 -2.251 -0.145 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -0.308 -2.005 1.213 0.00 0.00 +0.121 A ATOM 40 O LIG 1 0.732 -1.972 2.100 0.00 0.00 -0.486 OA ATOM 41 C LIG 1 1.696 -0.948 1.803 0.00 0.00 +0.287 C ATOM 42 C LIG 1 2.981 -1.516 1.320 0.00 0.00 +0.120 A ATOM 43 N LIG 1 3.324 -1.474 -0.010 0.00 0.00 -0.131 NA ATOM 44 N LIG 1 4.519 -2.024 -0.146 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 4.943 -2.379 1.082 0.00 0.00 -0.246 N ATOM 46 C LIG 1 4.011 -2.103 2.029 0.00 0.00 +0.137 A ATOM 47 C LIG 1 -1.587 -1.839 1.732 0.00 0.00 +0.046 A ATOM 48 C LIG 1 -2.696 -1.878 0.886 0.00 0.00 +0.007 A ATOM 49 O LIG 1 -6.273 -1.701 1.288 0.00 0.00 -0.274 OA ATOM 50 O LIG 1 -6.371 -1.323 -3.060 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -8.634 1.461 -2.317 0.00 0.00 -0.286 N ATOM 52 C LIG 1 -9.895 0.979 -2.588 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -10.004 0.092 -3.449 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -8.216 2.637 -1.586 0.00 0.00 +0.111 C ATOM 55 C LIG 1 -7.017 3.149 -2.355 0.00 0.00 +0.048 C ATOM 56 C LIG 1 -4.898 1.642 -0.788 0.00 0.00 +0.137 A ATOM 57 C LIG 1 -0.570 3.553 -0.260 0.00 0.00 +0.046 A ATOM 58 C LIG 1 0.661 4.225 -0.269 0.00 0.00 +0.007 A ATOM 59 O LIG 1 4.195 1.436 1.980 0.00 0.00 -0.275 OA ATOM 60 O LIG 1 7.260 2.526 1.935 0.00 0.00 -0.275 OA ATOM 61 O LIG 1 6.847 -0.984 3.395 0.00 0.00 -0.273 OA ATOM 62 C LIG 1 6.251 -2.952 1.208 0.00 0.00 +0.140 C ATOM 63 C LIG 1 6.543 -3.864 2.401 0.00 0.00 +0.048 C ATOM 64 C LIG 1 8.060 -4.002 2.325 0.00 0.00 +0.111 C ATOM 65 O LIG 1 10.077 -1.572 0.538 0.00 0.00 -0.274 OA ENDROOT BRANCH 13 66 ATOM 66 C LIG 1 4.836 5.575 1.417 0.00 0.00 +0.234 C ATOM 67 N LIG 1 5.367 6.589 0.643 0.00 0.00 -0.310 N ATOM 68 H LIG 1 4.899 6.862 -0.211 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 5.205 5.349 2.568 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 6.380 7.475 1.170 0.00 0.00 +0.139 C BRANCH 70 71 ATOM 71 C LIG 1 5.755 8.645 1.887 0.00 0.00 -0.025 A ATOM 72 C LIG 1 5.543 8.590 3.276 0.00 0.00 +0.047 A ATOM 73 C LIG 1 4.930 9.651 3.945 0.00 0.00 +0.168 A ATOM 74 F LIG 1 4.722 9.553 5.263 0.00 0.00 -0.202 F ATOM 75 C LIG 1 4.504 10.771 3.240 0.00 0.00 +0.188 A ATOM 76 C LIG 1 4.703 10.824 1.865 0.00 0.00 +0.168 A ATOM 77 F LIG 1 4.290 11.904 1.185 0.00 0.00 -0.202 F ATOM 78 C LIG 1 5.321 9.777 1.183 0.00 0.00 +0.047 A BRANCH 75 79 ATOM 79 O LIG 1 3.888 11.800 3.895 0.00 0.00 -0.502 OA ATOM 80 H LIG 1 3.648 12.471 3.227 0.00 0.00 +0.292 HD ENDBRANCH 75 79 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 13 66 BRANCH 34 81 ATOM 81 C LIG 1 -3.958 -4.695 -1.382 0.00 0.00 +0.328 C ATOM 82 O LIG 1 -3.870 -5.513 -0.472 0.00 0.00 -0.249 OA BRANCH 81 83 ATOM 83 O LIG 1 -3.448 -4.871 -2.635 0.00 0.00 -0.467 OA ATOM 84 C LIG 1 -2.818 -6.138 -2.830 0.00 0.00 +0.280 C ENDBRANCH 81 83 ENDBRANCH 34 81 BRANCH 52 85 ATOM 85 C LIG 1 -11.185 1.309 -1.752 0.00 0.00 +0.164 C BRANCH 85 86 ATOM 86 C LIG 1 -11.725 2.720 -1.362 0.00 0.00 -0.011 C ATOM 87 C LIG 1 -11.523 3.732 -2.510 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -11.203 3.273 -0.024 0.00 0.00 +0.013 C ATOM 89 C LIG 1 -13.271 2.613 -1.175 0.00 0.00 +0.013 C ENDBRANCH 85 86 BRANCH 85 90 ATOM 90 N LIG 1 -11.382 0.285 -0.716 0.00 0.00 -0.302 N ATOM 91 H LIG 1 -12.127 -0.383 -0.878 0.00 0.00 +0.150 HD ATOM 92 C LIG 1 -10.565 0.111 0.372 0.00 0.00 +0.230 C ATOM 93 O LIG 1 -9.484 0.695 0.473 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 C LIG 1 -11.063 -0.921 1.414 0.00 0.00 +0.137 C ATOM 95 C LIG 1 -12.517 -0.683 1.821 0.00 0.00 +0.034 C BRANCH 94 96 ATOM 96 N LIG 1 -10.148 -0.995 2.576 0.00 0.00 -0.309 NA ATOM 97 H LIG 1 -9.195 -1.076 2.217 0.00 0.00 +0.122 HD ATOM 98 C LIG 1 -10.191 0.167 3.459 0.00 0.00 +0.101 C ENDBRANCH 94 96 ENDBRANCH 92 94 ENDBRANCH 85 90 ENDBRANCH 52 85 BRANCH 30 99 ATOM 99 C LIG 1 -8.138 -3.360 -1.525 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C LIG 1 -8.903 -4.431 -0.767 0.00 0.00 -0.045 A ATOM 101 C LIG 1 -10.306 -4.493 -0.844 0.00 0.00 +0.012 A ATOM 102 C LIG 1 -11.031 -5.466 -0.133 0.00 0.00 -0.018 A ATOM 103 C LIG 1 -10.339 -6.392 0.678 0.00 0.00 -0.018 A ATOM 104 C LIG 1 -11.059 -7.367 1.387 0.00 0.00 +0.008 A ATOM 105 C LIG 1 -12.448 -7.437 1.294 0.00 0.00 +0.001 A ATOM 106 C LIG 1 -13.135 -6.520 0.499 0.00 0.00 +0.001 A ATOM 107 C LIG 1 -8.940 -6.323 0.752 0.00 0.00 +0.009 A ATOM 108 C LIG 1 -12.431 -5.543 -0.209 0.00 0.00 +0.008 A ATOM 109 C LIG 1 -8.232 -5.355 0.035 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 30 99 BRANCH 9 110 ATOM 110 C LIG 1 4.428 2.048 -1.292 0.00 0.00 +0.048 C BRANCH 110 111 ATOM 111 C LIG 1 5.237 2.101 -2.568 0.00 0.00 -0.046 A ATOM 112 C LIG 1 5.951 3.253 -2.935 0.00 0.00 +0.012 A ATOM 113 C LIG 1 6.702 3.297 -4.124 0.00 0.00 -0.018 A ATOM 114 C LIG 1 6.725 2.168 -4.974 0.00 0.00 -0.018 A ATOM 115 C LIG 1 7.469 2.216 -6.163 0.00 0.00 +0.008 A ATOM 116 C LIG 1 8.187 3.360 -6.514 0.00 0.00 +0.001 A ATOM 117 C LIG 1 8.172 4.470 -5.675 0.00 0.00 +0.001 A ATOM 118 C LIG 1 6.007 1.022 -4.603 0.00 0.00 +0.009 A ATOM 119 C LIG 1 7.434 4.442 -4.489 0.00 0.00 +0.008 A ATOM 120 C LIG 1 5.269 0.989 -3.416 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 9 110 BRANCH 1 121 ATOM 121 C LIG 1 10.964 -3.392 1.869 0.00 0.00 +0.164 C BRANCH 121 123 ATOM 122 C LIG 1 11.705 -5.244 0.393 0.00 0.00 +0.230 C ATOM 123 N LIG 1 11.665 -3.897 0.687 0.00 0.00 -0.302 N ATOM 124 H LIG 1 11.879 -3.216 -0.036 0.00 0.00 +0.150 HD ATOM 125 O LIG 1 11.297 -6.095 1.183 0.00 0.00 -0.274 OA BRANCH 122 126 ATOM 126 C LIG 1 12.335 -5.588 -0.981 0.00 0.00 +0.137 C ATOM 127 C LIG 1 11.515 -5.015 -2.135 0.00 0.00 +0.034 C BRANCH 126 129 ATOM 128 C LIG 1 11.417 -7.851 -1.386 0.00 0.00 +0.101 C ATOM 129 N LIG 1 12.596 -7.042 -1.095 0.00 0.00 -0.309 NA ATOM 130 H LIG 1 12.973 -7.351 -0.192 0.00 0.00 +0.122 HD ENDBRANCH 126 129 ENDBRANCH 122 126 ENDBRANCH 121 123 BRANCH 121 131 ATOM 131 C LIG 1 11.908 -2.657 2.869 0.00 0.00 -0.011 C ATOM 132 C LIG 1 11.090 -2.150 4.074 0.00 0.00 +0.013 C ATOM 133 C LIG 1 12.964 -3.655 3.395 0.00 0.00 +0.013 C ATOM 134 C LIG 1 12.651 -1.461 2.242 0.00 0.00 +0.013 C ENDBRANCH 121 131 ENDBRANCH 1 121 TORSDOF 20