REMARK Name = BDB063288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.014 -0.913 -5.120 0.00 0.00 +0.008 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -7.503 -0.635 -4.854 0.00 0.00 +0.059 C BRANCH 2 3 ATOM 3 C LIG 1 -7.974 0.626 -5.484 0.00 0.00 +0.083 A ATOM 4 N LIG 1 -8.379 0.668 -6.791 0.00 0.00 -0.135 NA ATOM 5 N LIG 1 -8.625 1.934 -7.107 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 -8.325 2.681 -6.032 0.00 0.00 -0.249 N ATOM 7 C LIG 1 -8.010 1.900 -4.960 0.00 0.00 +0.133 A BRANCH 6 8 ATOM 8 C LIG 1 -8.293 4.125 -6.110 0.00 0.00 +0.173 C BRANCH 8 9 ATOM 9 C LIG 1 -6.872 4.691 -6.061 0.00 0.00 +0.183 C BRANCH 9 10 ATOM 10 O LIG 1 -6.280 4.790 -7.357 0.00 0.00 -0.376 OA BRANCH 10 11 ATOM 11 C LIG 1 -5.505 3.643 -7.719 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 -5.068 3.780 -9.178 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 -4.432 2.603 -9.672 0.00 0.00 -0.375 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.068 2.477 -9.271 0.00 0.00 +0.188 C BRANCH 14 15 ATOM 15 C LIG 1 -2.481 1.233 -9.935 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 -1.075 1.073 -9.736 0.00 0.00 -0.375 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.727 0.798 -8.380 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 0.699 0.260 -8.330 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 1.059 -0.025 -6.979 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 2.100 -1.003 -6.860 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 3.466 -0.540 -7.369 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 O LIG 1 4.058 0.368 -6.433 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 5.421 0.651 -6.769 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 6.064 1.495 -5.668 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 O LIG 1 6.249 0.688 -4.500 0.00 0.00 -0.375 OA BRANCH 25 26 ATOM 26 C LIG 1 7.029 1.303 -3.475 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 C LIG 1 6.410 2.585 -2.923 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 O LIG 1 7.005 2.918 -1.667 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 6.681 4.254 -1.264 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 C LIG 1 7.051 4.461 0.204 0.00 0.00 +0.188 C BRANCH 30 31 ATOM 31 O LIG 1 6.079 3.829 1.051 0.00 0.00 -0.377 OA BRANCH 31 32 ATOM 32 C LIG 1 6.408 4.028 2.433 0.00 0.00 +0.169 C BRANCH 32 33 ATOM 33 C LIG 1 5.370 3.322 3.292 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 5.729 3.365 4.767 0.00 0.00 +0.218 C ATOM 35 N LIG 1 4.906 2.651 5.633 0.00 0.00 -0.297 N ATOM 36 C LIG 1 3.616 2.096 5.226 0.00 0.00 +0.143 C ATOM 37 C LIG 1 3.030 1.079 6.173 0.00 0.00 -0.027 A ATOM 38 C LIG 1 3.663 0.733 7.378 0.00 0.00 -0.041 A ATOM 39 C LIG 1 3.110 -0.262 8.196 0.00 0.00 +0.009 A ATOM 40 C LIG 1 1.906 -0.890 7.845 0.00 0.00 -0.026 A ATOM 41 C LIG 1 1.269 -0.528 6.654 0.00 0.00 +0.006 A ATOM 42 C LIG 1 4.978 1.373 7.742 0.00 0.00 +0.054 C ATOM 43 C LIG 1 1.835 0.436 5.822 0.00 0.00 +0.006 A ATOM 44 C LIG 1 5.146 2.735 7.069 0.00 0.00 +0.113 C ATOM 45 O LIG 1 6.709 3.998 5.161 0.00 0.00 -0.276 OA BRANCH 40 46 ATOM 46 C LIG 1 1.344 -2.003 8.701 0.00 0.00 +0.181 C BRANCH 46 47 ATOM 47 N LIG 1 1.585 -3.295 8.079 0.00 0.00 -0.241 N ATOM 48 C LIG 1 0.676 -4.031 7.368 0.00 0.00 +0.164 A ATOM 49 C LIG 1 1.391 -5.076 6.806 0.00 0.00 +0.086 A ATOM 50 C LIG 1 0.695 -5.902 5.919 0.00 0.00 +0.131 A ATOM 51 N LIG 1 -0.629 -5.688 5.746 0.00 0.00 -0.220 NA ATOM 52 C LIG 1 -1.209 -4.662 6.391 0.00 0.00 +0.225 A ATOM 53 C LIG 1 2.712 -4.933 7.328 0.00 0.00 +0.105 A ATOM 54 N LIG 1 -0.632 -3.762 7.202 0.00 0.00 -0.216 NA ATOM 55 N LIG 1 2.820 -3.847 8.115 0.00 0.00 -0.168 NA BRANCH 53 56 ATOM 56 C LIG 1 3.872 -5.792 7.115 0.00 0.00 +0.005 A ATOM 57 C LIG 1 5.085 -5.223 6.679 0.00 0.00 +0.041 A ATOM 58 C LIG 1 6.193 -6.062 6.514 0.00 0.00 +0.112 A ATOM 59 C LIG 1 6.061 -7.412 6.794 0.00 0.00 +0.157 A ATOM 60 O LIG 1 7.269 -8.005 6.560 0.00 0.00 -0.425 OA ATOM 61 C LIG 1 8.049 -6.977 6.114 0.00 0.00 +0.286 A ATOM 62 C LIG 1 4.894 -8.019 7.233 0.00 0.00 +0.049 A ATOM 63 N LIG 1 7.472 -5.800 6.087 0.00 0.00 -0.196 NA ATOM 64 C LIG 1 3.788 -7.171 7.393 0.00 0.00 +0.014 A BRANCH 61 65 ATOM 65 N LIG 1 9.289 -7.301 5.762 0.00 0.00 -0.313 N ATOM 66 H LIG 1 9.668 -8.187 6.067 0.00 0.00 +0.147 HD ATOM 67 H LIG 1 9.954 -6.554 5.594 0.00 0.00 +0.147 HD ENDBRANCH 61 65 ENDBRANCH 53 56 BRANCH 50 68 ATOM 68 N LIG 1 1.272 -6.900 5.150 0.00 0.00 -0.342 N ATOM 69 H LIG 1 0.678 -7.060 4.337 0.00 0.00 +0.144 HD ATOM 70 H LIG 1 2.232 -6.701 4.876 0.00 0.00 +0.144 HD ENDBRANCH 50 68 ENDBRANCH 46 47 ENDBRANCH 40 46 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 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 6 8 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 71 ATOM 71 C LIG 1 -5.120 0.207 -4.592 0.00 0.00 +0.028 C BRANCH 71 72 ATOM 72 C LIG 1 -3.632 -0.051 -4.781 0.00 0.00 +0.160 C BRANCH 72 73 ATOM 73 O LIG 1 -2.991 1.134 -4.314 0.00 0.00 -0.374 OA BRANCH 73 77 ATOM 74 C LIG 1 0.859 2.165 -3.123 0.00 0.00 -0.008 C ATOM 75 C LIG 1 0.344 2.865 -4.384 0.00 0.00 +0.037 C ATOM 76 C LIG 1 -1.169 2.664 -4.514 0.00 0.00 +0.147 C ATOM 77 C LIG 1 -1.567 1.168 -4.502 0.00 0.00 +0.147 C ATOM 78 C LIG 1 -0.898 0.387 -3.368 0.00 0.00 +0.034 C ATOM 79 C LIG 1 0.598 0.658 -3.262 0.00 0.00 +0.006 C BRANCH 76 80 ATOM 80 O LIG 1 -1.630 3.241 -5.752 0.00 0.00 -0.377 OA ATOM 81 C LIG 1 -1.920 4.626 -5.641 0.00 0.00 +0.194 C ENDBRANCH 76 80 BRANCH 74 82 ATOM 82 C LIG 1 2.344 2.472 -2.836 0.00 0.00 +0.010 C BRANCH 82 83 ATOM 83 C LIG 1 2.646 3.101 -1.442 0.00 0.00 +0.027 C ATOM 84 C LIG 1 1.890 4.423 -1.251 0.00 0.00 +0.011 C BRANCH 83 110 ATOM 85 C LIG 1 -5.838 -0.670 1.252 0.00 0.00 +0.146 C ATOM 86 C LIG 1 -5.525 -2.042 1.846 0.00 0.00 -0.044 C ATOM 87 C LIG 1 -5.238 -2.137 3.326 0.00 0.00 +0.042 C ATOM 88 C LIG 1 -5.387 -3.170 1.113 0.00 0.00 +0.001 C ATOM 89 C LIG 1 -5.480 -3.304 -0.323 0.00 0.00 +0.000 C ATOM 90 C LIG 1 -4.581 -2.893 -1.231 0.00 0.00 -0.000 C ATOM 91 C LIG 1 -3.326 -2.219 -1.005 0.00 0.00 -0.004 C ATOM 92 C LIG 1 -2.241 -2.670 -0.358 0.00 0.00 -0.024 C ATOM 93 C LIG 1 -2.022 -4.008 0.321 0.00 0.00 +0.009 C ATOM 94 C LIG 1 -1.182 -4.913 -0.579 0.00 0.00 +0.012 C ATOM 95 C LIG 1 -1.430 -3.842 1.746 0.00 0.00 +0.018 C ATOM 96 C LIG 1 0.015 -3.301 1.845 0.00 0.00 +0.055 C ATOM 97 C LIG 1 0.223 -2.608 3.192 0.00 0.00 +0.015 C ATOM 98 C LIG 1 1.082 -4.389 1.728 0.00 0.00 +0.167 C ATOM 99 O LIG 1 1.014 -5.413 2.422 0.00 0.00 -0.294 OA ATOM 100 C LIG 1 2.221 -4.175 0.711 0.00 0.00 +0.216 C ATOM 101 C LIG 1 3.030 -2.861 0.889 0.00 0.00 +0.176 C ATOM 102 C LIG 1 4.001 -2.677 2.052 0.00 0.00 -0.045 C ATOM 103 C LIG 1 4.026 -3.743 3.125 0.00 0.00 +0.041 C ATOM 104 C LIG 1 4.824 -1.608 2.210 0.00 0.00 -0.015 C ATOM 105 C LIG 1 5.057 -0.377 1.353 0.00 0.00 +0.075 C ATOM 106 C LIG 1 5.929 -0.636 0.127 0.00 0.00 +0.020 C ATOM 107 C LIG 1 3.786 0.464 1.137 0.00 0.00 +0.143 C ATOM 108 O LIG 1 3.063 0.747 2.102 0.00 0.00 -0.297 OA ATOM 109 C LIG 1 3.462 0.991 -0.255 0.00 0.00 +0.119 C ATOM 110 C LIG 1 2.442 2.153 -0.225 0.00 0.00 +0.186 C ATOM 111 O LIG 1 1.098 1.648 -0.306 0.00 0.00 -0.459 OA ATOM 112 C LIG 1 0.561 1.010 0.753 0.00 0.00 +0.328 C ATOM 113 O LIG 1 0.463 -0.215 0.763 0.00 0.00 -0.249 OA ATOM 114 C LIG 1 0.133 1.910 1.930 0.00 0.00 +0.185 C ATOM 115 N LIG 1 -0.344 3.289 1.717 0.00 0.00 -0.282 N ATOM 116 C LIG 1 -0.284 4.103 2.937 0.00 0.00 +0.109 C ATOM 117 C LIG 1 -0.643 3.299 4.194 0.00 0.00 +0.019 C ATOM 118 C LIG 1 -1.516 2.087 3.885 0.00 0.00 +0.004 C ATOM 119 C LIG 1 -1.351 3.433 0.745 0.00 0.00 +0.288 C ATOM 120 O LIG 1 -1.426 2.728 -0.257 0.00 0.00 -0.267 OA ATOM 121 C LIG 1 -2.457 4.466 0.931 0.00 0.00 +0.276 C ATOM 122 O LIG 1 -2.195 5.644 1.163 0.00 0.00 -0.281 OA ATOM 123 C LIG 1 -3.905 3.910 0.848 0.00 0.00 +0.240 C ATOM 124 O LIG 1 -3.872 2.564 1.302 0.00 0.00 -0.339 OA ATOM 125 C LIG 1 -4.976 1.755 0.891 0.00 0.00 +0.125 C ATOM 126 C LIG 1 -5.022 1.620 -0.637 0.00 0.00 +0.032 C ATOM 127 C LIG 1 -4.398 2.788 -1.385 0.00 0.00 +0.011 C ATOM 128 C LIG 1 -4.451 4.096 -0.598 0.00 0.00 +0.054 C ATOM 129 C LIG 1 -5.871 4.686 -0.656 0.00 0.00 +0.013 C ATOM 130 C LIG 1 -0.891 1.179 2.818 0.00 0.00 +0.034 C ATOM 131 C LIG 1 -4.787 0.400 1.593 0.00 0.00 +0.067 C BRANCH 123 132 ATOM 132 O LIG 1 -4.716 4.659 1.760 0.00 0.00 -0.358 OA ATOM 133 H LIG 1 -4.112 5.161 2.335 0.00 0.00 +0.213 HD ENDBRANCH 123 132 BRANCH 85 135 ATOM 134 C LIG 1 -7.596 0.049 2.792 0.00 0.00 +0.194 C ATOM 135 O LIG 1 -7.185 -0.234 1.468 0.00 0.00 -0.375 OA ENDBRANCH 85 135 BRANCH 100 136 ATOM 136 O LIG 1 3.116 -5.299 0.682 0.00 0.00 -0.369 OA ATOM 137 C LIG 1 3.137 -5.962 -0.575 0.00 0.00 +0.195 C ENDBRANCH 100 136 BRANCH 101 138 ATOM 138 O LIG 1 3.790 -2.700 -0.320 0.00 0.00 -0.384 OA ATOM 139 H LIG 1 4.548 -3.308 -0.226 0.00 0.00 +0.210 HD ENDBRANCH 101 138 ENDBRANCH 83 110 ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 73 77 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 46