REMARK Name = BDB056942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.637 3.936 2.184 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.426 3.491 1.466 0.00 0.00 -0.208 NA ATOM 3 C LIG 1 -0.768 2.317 1.984 0.00 0.00 +0.198 A ATOM 4 N LIG 1 0.114 1.982 2.988 0.00 0.00 -0.328 N ATOM 5 C LIG 1 0.119 0.783 3.793 0.00 0.00 +0.150 C ATOM 6 C LIG 1 0.971 3.038 3.162 0.00 0.00 +0.131 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.955 1.624 1.497 0.00 0.00 +0.285 C ATOM 8 N LIG 1 -2.071 0.290 1.831 0.00 0.00 -0.263 N ATOM 9 H LIG 1 -2.797 0.120 2.519 0.00 0.00 +0.157 HD ATOM 10 O LIG 1 -2.842 2.213 0.883 0.00 0.00 -0.266 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.210 -0.590 0.780 0.00 0.00 +0.144 A ATOM 12 N LIG 1 -1.696 -0.359 -0.465 0.00 0.00 -0.208 NA ATOM 13 C LIG 1 -2.109 -1.375 -1.215 0.00 0.00 +0.198 A ATOM 14 N LIG 1 -2.802 -2.284 -0.447 0.00 0.00 -0.328 N ATOM 15 C LIG 1 -3.410 -3.511 -0.913 0.00 0.00 +0.150 C ATOM 16 C LIG 1 -2.863 -1.797 0.831 0.00 0.00 +0.131 A BRANCH 13 17 ATOM 17 C LIG 1 -1.896 -1.425 -2.653 0.00 0.00 +0.280 C ATOM 18 N LIG 1 -1.278 -0.287 -3.168 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -1.386 0.496 -2.520 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.289 -2.341 -3.376 0.00 0.00 -0.267 OA BRANCH 18 21 ATOM 21 C LIG 1 -1.380 -0.034 -4.591 0.00 0.00 +0.105 C BRANCH 21 22 ATOM 22 C LIG 1 -0.320 0.915 -5.144 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -0.436 2.333 -4.579 0.00 0.00 +0.097 C BRANCH 23 24 ATOM 24 C LIG 1 0.678 2.744 -3.629 0.00 0.00 +0.217 C ATOM 25 N LIG 1 1.047 1.790 -2.708 0.00 0.00 -0.284 N ATOM 26 H LIG 1 0.667 0.851 -2.781 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.131 3.887 -3.698 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 2.009 1.961 -1.731 0.00 0.00 +0.052 A ATOM 29 C LIG 1 2.712 3.102 -1.416 0.00 0.00 +0.109 A ATOM 30 N LIG 1 3.598 2.809 -0.405 0.00 0.00 -0.344 N ATOM 31 C LIG 1 4.633 3.716 0.036 0.00 0.00 +0.149 C ATOM 32 C LIG 1 3.419 1.500 -0.002 0.00 0.00 +0.106 A ATOM 33 C LIG 1 2.464 0.954 -0.852 0.00 0.00 +0.055 A BRANCH 32 34 ATOM 34 C LIG 1 4.113 0.806 1.064 0.00 0.00 +0.265 C ATOM 35 N LIG 1 4.127 1.515 2.250 0.00 0.00 -0.279 N ATOM 36 H LIG 1 3.584 2.371 2.284 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 4.555 -0.330 0.903 0.00 0.00 -0.268 OA BRANCH 35 38 ATOM 38 C LIG 1 4.457 0.966 3.475 0.00 0.00 +0.052 A ATOM 39 C LIG 1 4.238 1.613 4.668 0.00 0.00 +0.109 A ATOM 40 N LIG 1 4.507 0.730 5.681 0.00 0.00 -0.344 N ATOM 41 C LIG 1 4.386 1.030 7.091 0.00 0.00 +0.149 C ATOM 42 C LIG 1 4.854 -0.498 5.150 0.00 0.00 +0.106 A ATOM 43 C LIG 1 5.010 -0.296 3.788 0.00 0.00 +0.055 A BRANCH 42 44 ATOM 44 C LIG 1 5.052 -1.691 5.929 0.00 0.00 +0.265 C ATOM 45 N LIG 1 4.194 -2.761 5.826 0.00 0.00 -0.279 N ATOM 46 H LIG 1 4.331 -3.405 6.596 0.00 0.00 +0.155 HD ATOM 47 O LIG 1 5.913 -1.738 6.809 0.00 0.00 -0.268 OA BRANCH 45 48 ATOM 48 C LIG 1 3.078 -3.004 5.045 0.00 0.00 +0.052 A ATOM 49 C LIG 1 2.713 -2.502 3.820 0.00 0.00 +0.109 A ATOM 50 N LIG 1 1.533 -3.086 3.425 0.00 0.00 -0.344 N ATOM 51 C LIG 1 0.860 -2.802 2.176 0.00 0.00 +0.149 C ATOM 52 C LIG 1 1.087 -3.946 4.413 0.00 0.00 +0.106 A ATOM 53 C LIG 1 2.045 -3.912 5.415 0.00 0.00 +0.055 A BRANCH 52 54 ATOM 54 C LIG 1 -0.173 -4.651 4.402 0.00 0.00 +0.265 C ATOM 55 N LIG 1 -0.403 -5.669 3.509 0.00 0.00 -0.279 N ATOM 56 H LIG 1 -1.359 -5.997 3.530 0.00 0.00 +0.155 HD ATOM 57 O LIG 1 -1.093 -4.324 5.158 0.00 0.00 -0.268 OA BRANCH 55 58 ATOM 58 C LIG 1 0.453 -6.324 2.650 0.00 0.00 +0.052 A ATOM 59 C LIG 1 0.002 -7.233 1.728 0.00 0.00 +0.109 A ATOM 60 N LIG 1 1.084 -7.694 1.011 0.00 0.00 -0.344 N ATOM 61 C LIG 1 0.986 -8.719 -0.013 0.00 0.00 +0.149 C ATOM 62 C LIG 1 2.248 -7.050 1.414 0.00 0.00 +0.106 A ATOM 63 C LIG 1 1.861 -6.285 2.512 0.00 0.00 +0.055 A BRANCH 62 64 ATOM 64 C LIG 1 3.542 -7.222 0.765 0.00 0.00 +0.261 C ATOM 65 N LIG 1 4.641 -6.486 1.133 0.00 0.00 -0.310 N ATOM 66 H LIG 1 5.382 -6.627 0.444 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 3.696 -8.000 -0.180 0.00 0.00 -0.269 OA BRANCH 65 68 ATOM 68 C LIG 1 4.705 -5.203 1.805 0.00 0.00 +0.106 C BRANCH 68 69 ATOM 69 C LIG 1 6.067 -4.516 1.649 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 C LIG 1 6.426 -4.200 0.191 0.00 0.00 +0.085 C BRANCH 70 71 ATOM 71 N LIG 1 6.696 -5.436 -0.570 0.00 0.00 -0.308 NA ATOM 72 C LIG 1 8.102 -5.836 -0.441 0.00 0.00 +0.104 C ATOM 73 C LIG 1 6.359 -5.262 -1.985 0.00 0.00 +0.104 C ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 65 68 ENDBRANCH 62 64 ENDBRANCH 55 58 ENDBRANCH 52 54 ENDBRANCH 45 48 ENDBRANCH 42 44 ENDBRANCH 35 38 ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 75 ATOM 74 C LIG 1 2.134 5.814 2.586 0.00 0.00 +0.266 C ATOM 75 N LIG 1 1.181 5.145 1.859 0.00 0.00 -0.264 N ATOM 76 H LIG 1 0.749 5.588 1.060 0.00 0.00 +0.157 HD ATOM 77 O LIG 1 2.619 5.415 3.641 0.00 0.00 -0.268 OA BRANCH 74 82 ATOM 78 C LIG 1 3.221 8.703 0.542 0.00 0.00 +0.052 A ATOM 79 C LIG 1 3.421 9.145 1.830 0.00 0.00 +0.109 A ATOM 80 N LIG 1 2.976 8.175 2.696 0.00 0.00 -0.344 N ATOM 81 C LIG 1 2.963 8.317 4.138 0.00 0.00 +0.149 C ATOM 82 C LIG 1 2.545 7.073 1.986 0.00 0.00 +0.106 A ATOM 83 C LIG 1 2.643 7.417 0.643 0.00 0.00 +0.055 A BRANCH 78 85 ATOM 84 C LIG 1 3.561 9.147 -1.896 0.00 0.00 +0.284 C ATOM 85 N LIG 1 3.636 9.440 -0.550 0.00 0.00 -0.278 N ATOM 86 H LIG 1 4.302 10.175 -0.344 0.00 0.00 +0.155 HD ATOM 87 O LIG 1 4.443 9.608 -2.630 0.00 0.00 -0.267 OA BRANCH 84 90 ATOM 88 C LIG 1 0.476 7.563 -2.696 0.00 0.00 +0.144 A ATOM 89 N LIG 1 1.231 8.366 -1.890 0.00 0.00 -0.208 NA ATOM 90 C LIG 1 2.446 8.376 -2.418 0.00 0.00 +0.198 A ATOM 91 N LIG 1 2.463 7.596 -3.556 0.00 0.00 -0.328 N ATOM 92 C LIG 1 3.632 7.263 -4.340 0.00 0.00 +0.150 C ATOM 93 C LIG 1 1.213 7.083 -3.746 0.00 0.00 +0.131 A BRANCH 88 95 ATOM 94 C LIG 1 -1.456 6.185 -2.838 0.00 0.00 +0.220 C ATOM 95 N LIG 1 -0.828 7.302 -2.350 0.00 0.00 -0.269 N ATOM 96 H LIG 1 -1.019 7.582 -1.389 0.00 0.00 +0.156 HD ATOM 97 O LIG 1 -1.962 6.112 -3.963 0.00 0.00 -0.275 OA BRANCH 94 98 ATOM 98 C LIG 1 -1.601 5.066 -1.825 0.00 0.00 +0.115 C BRANCH 98 99 ATOM 99 C LIG 1 -2.769 5.301 -0.876 0.00 0.00 +0.113 C BRANCH 99 101 ATOM 100 C LIG 1 -2.135 6.994 0.831 0.00 0.00 +0.239 C ATOM 101 N LIG 1 -2.350 5.692 0.459 0.00 0.00 -0.313 N ATOM 102 H LIG 1 -2.398 5.001 1.205 0.00 0.00 +0.149 HD ATOM 103 O LIG 1 -2.047 7.916 0.023 0.00 0.00 -0.273 OA BRANCH 100 104 ATOM 104 C LIG 1 -1.987 7.218 2.332 0.00 0.00 +0.255 C BRANCH 104 105 ATOM 105 O LIG 1 -2.338 6.056 3.086 0.00 0.00 -0.368 OA BRANCH 105 106 ATOM 106 C LIG 1 -2.776 6.386 4.404 0.00 0.00 +0.188 C BRANCH 106 107 ATOM 107 C LIG 1 -3.322 5.134 5.081 0.00 0.00 +0.188 C BRANCH 107 108 ATOM 108 O LIG 1 -4.542 4.727 4.446 0.00 0.00 -0.376 OA BRANCH 108 109 ATOM 109 C LIG 1 -5.135 3.578 5.061 0.00 0.00 +0.178 C BRANCH 109 110 ATOM 110 C LIG 1 -4.468 2.275 4.607 0.00 0.00 +0.132 C BRANCH 110 112 ATOM 111 C LIG 1 -5.846 0.957 3.043 0.00 0.00 +0.244 C ATOM 112 N LIG 1 -4.851 1.888 3.257 0.00 0.00 -0.309 N ATOM 113 H LIG 1 -4.441 2.402 2.485 0.00 0.00 +0.149 HD ATOM 114 O LIG 1 -6.442 0.406 3.964 0.00 0.00 -0.270 OA BRANCH 111 118 ATOM 115 C LIG 1 -6.360 -0.598 -0.951 0.00 0.00 +0.060 A ATOM 116 C LIG 1 -6.908 -1.238 0.164 0.00 0.00 +0.026 A ATOM 117 C LIG 1 -6.769 -0.692 1.445 0.00 0.00 +0.015 A ATOM 118 C LIG 1 -6.112 0.533 1.637 0.00 0.00 +0.037 A ATOM 119 C LIG 1 -5.676 1.231 0.512 0.00 0.00 +0.015 A ATOM 120 C LIG 1 -5.764 0.655 -0.765 0.00 0.00 +0.026 A BRANCH 115 127 ATOM 121 C LIG 1 -4.837 -1.335 -5.495 0.00 0.00 +0.068 C ATOM 122 C LIG 1 -5.559 -1.559 -4.207 0.00 0.00 +0.069 C ATOM 123 C LIG 1 -6.437 -2.708 -3.915 0.00 0.00 +0.065 C ATOM 124 C LIG 1 -6.705 -3.872 -4.510 0.00 0.00 +0.061 C ATOM 125 C LIG 1 -7.028 -2.397 -2.595 0.00 0.00 +0.272 C ATOM 126 O LIG 1 -7.876 -3.060 -2.028 0.00 0.00 -0.268 OA ATOM 127 N LIG 1 -6.356 -1.222 -2.226 0.00 0.00 -0.156 N ATOM 128 N LIG 1 -5.504 -0.717 -3.211 0.00 0.00 -0.177 NA BRANCH 124 129 ATOM 129 C LIG 1 -5.933 -4.383 -5.580 0.00 0.00 +0.129 A ATOM 130 O LIG 1 -4.555 -4.319 -5.582 0.00 0.00 -0.455 OA ATOM 131 C LIG 1 -4.093 -4.956 -6.692 0.00 0.00 +0.138 A ATOM 132 C LIG 1 -5.153 -5.425 -7.439 0.00 0.00 +0.050 A ATOM 133 C LIG 1 -6.323 -5.077 -6.715 0.00 0.00 +0.050 A BRANCH 131 134 ATOM 134 C LIG 1 -2.651 -4.951 -6.840 0.00 0.00 +0.048 A ATOM 135 C LIG 1 -1.763 -5.324 -5.818 0.00 0.00 +0.137 A ATOM 136 C LIG 1 -0.373 -5.216 -5.980 0.00 0.00 +0.037 A ATOM 137 C LIG 1 0.162 -4.727 -7.178 0.00 0.00 -0.045 A ATOM 138 C LIG 1 1.655 -4.622 -7.332 0.00 0.00 +0.044 C ATOM 139 C LIG 1 -0.712 -4.383 -8.229 0.00 0.00 -0.047 A ATOM 140 C LIG 1 -0.184 -3.899 -9.554 0.00 0.00 +0.044 C ATOM 141 C LIG 1 -2.105 -4.497 -8.047 0.00 0.00 +0.017 A BRANCH 135 142 ATOM 142 N LIG 1 -2.237 -5.939 -4.581 0.00 0.00 +0.057 N ATOM 143 O LIG 1 -1.752 -5.520 -3.519 0.00 0.00 -0.126 OA ATOM 144 O LIG 1 -3.043 -6.872 -4.678 0.00 0.00 -0.126 OA ENDBRANCH 135 142 ENDBRANCH 131 134 ENDBRANCH 124 129 ENDBRANCH 115 127 ENDBRANCH 111 118 ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 100 104 ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 94 98 ENDBRANCH 88 95 ENDBRANCH 84 90 ENDBRANCH 78 85 ENDBRANCH 74 82 ENDBRANCH 1 75 TORSDOF 40