REMARK Name = BDB055122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.167 -2.391 -4.547 0.00 0.00 +0.083 A ATOM 2 N LIG 1 -6.492 -3.563 -3.915 0.00 0.00 -0.135 NA ATOM 3 N LIG 1 -5.615 -4.486 -4.282 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -4.716 -3.899 -5.094 0.00 0.00 -0.249 N ATOM 5 C LIG 1 -5.027 -2.587 -5.293 0.00 0.00 +0.133 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.694 -4.665 -5.781 0.00 0.00 +0.173 C BRANCH 6 7 ATOM 7 C LIG 1 -3.228 -5.928 -5.053 0.00 0.00 +0.183 C BRANCH 7 8 ATOM 8 O LIG 1 -1.841 -5.872 -4.690 0.00 0.00 -0.376 OA BRANCH 8 9 ATOM 9 C LIG 1 -1.617 -5.089 -3.515 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 -0.171 -5.273 -3.057 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 0.092 -4.637 -1.806 0.00 0.00 -0.375 OA BRANCH 11 12 ATOM 12 C LIG 1 -0.335 -5.418 -0.686 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 0.048 -4.715 0.620 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 1.403 -4.966 1.004 0.00 0.00 -0.376 OA BRANCH 14 15 ATOM 15 C LIG 1 2.345 -4.143 0.304 0.00 0.00 +0.178 C BRANCH 15 16 ATOM 16 C LIG 1 3.753 -4.454 0.810 0.00 0.00 +0.132 C BRANCH 16 17 ATOM 17 N LIG 1 3.898 -4.191 2.230 0.00 0.00 -0.311 N ATOM 18 H LIG 1 3.294 -3.499 2.660 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 5.048 -4.541 2.912 0.00 0.00 +0.238 C ATOM 20 O LIG 1 5.994 -5.097 2.359 0.00 0.00 -0.273 OA BRANCH 19 21 ATOM 21 C LIG 1 5.032 -4.216 4.430 0.00 0.00 +0.189 C BRANCH 21 22 ATOM 22 C LIG 1 5.203 -5.461 5.291 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.032 -5.414 6.423 0.00 0.00 +0.006 A ATOM 24 C LIG 1 6.152 -6.524 7.263 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.439 -7.688 6.987 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.604 -7.746 5.873 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.481 -6.638 5.032 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 3.808 -3.537 4.865 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.068 -4.126 5.216 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.711 -2.166 4.930 0.00 0.00 +0.234 C ATOM 31 O LIG 1 4.626 -1.427 4.574 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.415 -1.650 5.593 0.00 0.00 +0.162 C ATOM 33 N LIG 1 2.149 -0.210 5.506 0.00 0.00 -0.285 N ATOM 34 C LIG 1 0.812 -0.037 6.054 0.00 0.00 +0.077 C ATOM 35 C LIG 1 0.075 1.260 5.716 0.00 0.00 +0.023 C ATOM 36 C LIG 1 0.943 2.509 5.891 0.00 0.00 +0.010 C ATOM 37 C LIG 1 1.807 2.877 4.665 0.00 0.00 +0.044 C ATOM 38 C LIG 1 2.891 1.816 4.351 0.00 0.00 +0.164 C ATOM 39 C LIG 1 0.033 -1.292 5.609 0.00 0.00 +0.025 C ATOM 40 C LIG 1 2.350 0.376 4.247 0.00 0.00 +0.237 C ATOM 41 O LIG 1 2.153 -0.204 3.183 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 1.102 -2.306 5.178 0.00 0.00 +0.034 C BRANCH 38 43 ATOM 43 N LIG 1 3.653 2.078 3.137 0.00 0.00 -0.302 N ATOM 44 H LIG 1 3.484 1.456 2.349 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 4.528 3.129 3.004 0.00 0.00 +0.231 C ATOM 46 O LIG 1 4.695 3.963 3.894 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 5.250 3.194 1.634 0.00 0.00 +0.140 C BRANCH 47 48 ATOM 48 N LIG 1 5.864 4.526 1.426 0.00 0.00 -0.309 NA ATOM 49 H LIG 1 6.349 4.779 2.292 0.00 0.00 +0.122 HD ATOM 50 C LIG 1 4.871 5.552 1.140 0.00 0.00 +0.101 C ENDBRANCH 47 48 BRANCH 47 51 ATOM 51 C LIG 1 6.325 2.099 1.582 0.00 0.00 +0.025 C ATOM 52 C LIG 1 7.028 2.013 0.233 0.00 0.00 +0.006 C ENDBRANCH 47 51 ENDBRANCH 45 47 ENDBRANCH 38 43 BRANCH 37 53 ATOM 53 C LIG 1 0.921 3.240 3.457 0.00 0.00 +0.161 C BRANCH 53 54 ATOM 54 O LIG 1 1.615 4.018 2.488 0.00 0.00 -0.395 OA ATOM 55 H LIG 1 2.255 4.587 2.957 0.00 0.00 +0.209 HD ENDBRANCH 53 54 ENDBRANCH 37 53 ENDBRANCH 30 32 ENDBRANCH 21 28 ENDBRANCH 19 21 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 4 6 BRANCH 1 56 ATOM 56 C LIG 1 -7.014 -1.177 -4.398 0.00 0.00 +0.068 C BRANCH 56 57 ATOM 57 C LIG 1 -6.645 -0.336 -3.181 0.00 0.00 +0.102 C BRANCH 57 60 ATOM 58 N LIG 1 -5.014 1.183 -2.265 0.00 0.00 -0.315 N ATOM 59 H LIG 1 -5.355 0.835 -1.378 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.402 0.498 -3.401 0.00 0.00 +0.213 C ATOM 61 O LIG 1 -4.819 0.586 -4.476 0.00 0.00 -0.276 OA BRANCH 58 62 ATOM 62 C LIG 1 -3.795 1.964 -2.259 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 -3.818 3.017 -1.153 0.00 0.00 +0.024 C BRANCH 63 65 ATOM 64 C LIG 1 -2.230 4.722 -2.345 0.00 0.00 +0.162 C ATOM 65 C LIG 1 -2.555 3.914 -1.058 0.00 0.00 +0.020 C ATOM 66 C LIG 1 -1.376 3.101 -0.492 0.00 0.00 +0.008 C ATOM 67 C LIG 1 -0.062 3.868 -0.330 0.00 0.00 +0.023 C ATOM 68 C LIG 1 0.572 4.406 -1.621 0.00 0.00 +0.077 C ATOM 69 C LIG 1 2.080 4.136 -1.696 0.00 0.00 +0.025 C ATOM 70 C LIG 1 2.349 4.010 -3.192 0.00 0.00 +0.034 C ATOM 71 C LIG 1 1.101 3.292 -3.703 0.00 0.00 +0.162 C ATOM 72 N LIG 1 0.035 3.815 -2.840 0.00 0.00 -0.285 N ATOM 73 C LIG 1 -1.259 3.969 -3.287 0.00 0.00 +0.237 C ATOM 74 O LIG 1 -1.627 3.482 -4.359 0.00 0.00 -0.274 OA BRANCH 64 76 ATOM 75 C LIG 1 -4.350 6.068 -2.839 0.00 0.00 +0.231 C ATOM 76 N LIG 1 -3.421 5.101 -3.103 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -3.627 4.548 -3.931 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -5.355 6.126 -3.551 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -4.101 7.062 -1.679 0.00 0.00 +0.140 C BRANCH 79 80 ATOM 80 N LIG 1 -3.044 8.040 -2.042 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -2.886 8.665 -1.252 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -3.381 8.852 -3.210 0.00 0.00 +0.101 C ENDBRANCH 79 80 BRANCH 79 84 ATOM 83 C LIG 1 -5.271 8.556 0.043 0.00 0.00 +0.006 C ATOM 84 C LIG 1 -5.425 7.688 -1.199 0.00 0.00 +0.025 C ENDBRANCH 79 84 ENDBRANCH 75 79 ENDBRANCH 64 76 BRANCH 71 85 ATOM 85 C LIG 1 1.212 1.752 -3.598 0.00 0.00 +0.234 C ATOM 86 N LIG 1 0.023 1.087 -3.794 0.00 0.00 -0.303 N ATOM 87 H LIG 1 -0.781 1.631 -4.085 0.00 0.00 +0.150 HD ATOM 88 O LIG 1 2.284 1.171 -3.439 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 C LIG 1 -0.081 -0.363 -3.810 0.00 0.00 +0.134 C BRANCH 89 90 ATOM 90 C LIG 1 -0.946 -0.833 -2.640 0.00 0.00 -0.023 A ATOM 91 C LIG 1 -2.228 -1.383 -2.792 0.00 0.00 +0.006 A ATOM 92 C LIG 1 -2.974 -1.794 -1.682 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -2.463 -1.634 -0.398 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -1.199 -1.076 -0.223 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -0.443 -0.692 -1.334 0.00 0.00 +0.006 A ENDBRANCH 89 90 BRANCH 89 96 ATOM 96 C LIG 1 -0.487 -0.876 -5.189 0.00 0.00 -0.023 A ATOM 97 C LIG 1 0.142 -2.017 -5.715 0.00 0.00 +0.006 A ATOM 98 C LIG 1 -0.220 -2.526 -6.966 0.00 0.00 +0.000 A ATOM 99 C LIG 1 -1.215 -1.900 -7.711 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -1.854 -0.771 -7.204 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -1.498 -0.264 -5.953 0.00 0.00 +0.006 A ENDBRANCH 89 96 ENDBRANCH 86 89 ENDBRANCH 71 85 ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 36