REMARK Name = BDB060576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.025 -2.035 0.00 0.00 +0.072 C ATOM 2 C LIG 1 0.457 -1.379 -2.496 0.00 0.00 +0.024 C ATOM 3 C LIG 1 0.901 -2.297 -1.352 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.964 -1.663 -0.443 0.00 0.00 +0.072 C ATOM 5 C LIG 1 2.124 -0.154 -0.648 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.761 0.502 -0.781 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.273 -2.312 -0.441 0.00 0.00 -0.326 N ATOM 8 H LIG 1 3.311 -3.177 0.094 0.00 0.00 +0.148 HD BRANCH 7 9 ATOM 9 C LIG 1 4.077 -2.420 -1.577 0.00 0.00 +0.130 A ATOM 10 C LIG 1 5.468 -2.550 -1.418 0.00 0.00 +0.042 A ATOM 11 C LIG 1 6.208 -2.695 -2.598 0.00 0.00 +0.080 A ATOM 12 C LIG 1 7.591 -2.777 -2.518 0.00 0.00 +0.076 A ATOM 13 C LIG 1 8.264 -2.666 -1.297 0.00 0.00 +0.143 A ATOM 14 C LIG 1 7.529 -2.502 -0.110 0.00 0.00 +0.076 A ATOM 15 N LIG 1 5.638 -2.728 -3.807 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 4.311 -2.577 -3.842 0.00 0.00 +0.223 A ATOM 17 C LIG 1 6.138 -2.476 -0.173 0.00 0.00 +0.040 A ATOM 18 N LIG 1 3.503 -2.412 -2.787 0.00 0.00 -0.220 NA BRANCH 14 19 ATOM 19 N LIG 1 8.254 -2.275 1.080 0.00 0.00 -0.281 N ATOM 20 H LIG 1 9.248 -2.081 0.932 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 7.767 -2.134 2.367 0.00 0.00 +0.238 C ATOM 22 O LIG 1 6.637 -2.445 2.735 0.00 0.00 -0.273 OA BRANCH 21 23 ATOM 23 C LIG 1 8.803 -1.488 3.319 0.00 0.00 +0.162 C ATOM 24 N LIG 1 8.911 -0.064 2.973 0.00 0.00 -0.288 N ATOM 25 C LIG 1 9.719 0.364 1.942 0.00 0.00 +0.237 C ATOM 26 O LIG 1 10.409 -0.442 1.305 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 8.343 0.775 4.019 0.00 0.00 +0.109 C ATOM 28 C LIG 1 7.568 -0.184 4.910 0.00 0.00 +0.021 C ATOM 29 C LIG 1 8.354 -1.483 4.781 0.00 0.00 +0.033 C BRANCH 25 30 ATOM 30 C LIG 1 9.687 1.865 1.550 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 N LIG 1 11.074 2.237 1.261 0.00 0.00 -0.302 N ATOM 32 H LIG 1 11.552 1.621 0.615 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 11.870 2.799 2.241 0.00 0.00 +0.230 C ATOM 34 O LIG 1 11.431 3.103 3.349 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 13.349 3.012 1.852 0.00 0.00 +0.137 C ATOM 36 C LIG 1 13.550 3.438 0.397 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 14.213 1.882 2.252 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 15.173 2.091 1.984 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 13.839 0.583 1.719 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 8.749 2.157 0.331 0.00 0.00 -0.011 C ATOM 41 C LIG 1 8.797 3.666 -0.001 0.00 0.00 +0.013 C ATOM 42 C LIG 1 7.290 1.799 0.672 0.00 0.00 +0.013 C ATOM 43 C LIG 1 9.153 1.381 -0.938 0.00 0.00 +0.013 C ENDBRANCH 30 40 ENDBRANCH 25 30 ENDBRANCH 21 23 ENDBRANCH 14 19 BRANCH 13 44 ATOM 44 O LIG 1 9.631 -2.686 -1.148 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 10.412 -2.866 -2.323 0.00 0.00 +0.277 C ENDBRANCH 13 44 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 N LIG 1 -1.449 -0.006 -1.829 0.00 0.00 -0.326 N ATOM 47 H LIG 1 -1.726 -0.621 -1.069 0.00 0.00 +0.148 HD BRANCH 46 53 ATOM 48 C LIG 1 -5.750 0.244 -1.915 0.00 0.00 +0.076 A ATOM 49 C LIG 1 -6.329 1.503 -1.696 0.00 0.00 +0.143 A ATOM 50 C LIG 1 -5.494 2.600 -1.444 0.00 0.00 +0.076 A ATOM 51 C LIG 1 -4.109 2.498 -1.460 0.00 0.00 +0.080 A ATOM 52 C LIG 1 -3.525 1.248 -1.694 0.00 0.00 +0.042 A ATOM 53 C LIG 1 -2.118 1.225 -1.698 0.00 0.00 +0.130 A ATOM 54 N LIG 1 -1.395 2.347 -1.566 0.00 0.00 -0.220 NA ATOM 55 C LIG 1 -2.067 3.483 -1.359 0.00 0.00 +0.223 A ATOM 56 N LIG 1 -3.394 3.609 -1.275 0.00 0.00 -0.235 NA ATOM 57 C LIG 1 -4.358 0.129 -1.938 0.00 0.00 +0.040 A BRANCH 48 59 ATOM 58 C LIG 1 -7.753 -1.277 -1.877 0.00 0.00 +0.238 C ATOM 59 N LIG 1 -6.482 -0.916 -2.244 0.00 0.00 -0.281 N ATOM 60 H LIG 1 -6.157 -1.413 -3.064 0.00 0.00 +0.155 HD ATOM 61 O LIG 1 -8.398 -1.994 -2.649 0.00 0.00 -0.273 OA BRANCH 58 64 ATOM 62 C LIG 1 -10.650 -0.502 -0.418 0.00 0.00 +0.237 C ATOM 63 N LIG 1 -9.618 -1.391 -0.228 0.00 0.00 -0.288 N ATOM 64 C LIG 1 -8.218 -0.994 -0.420 0.00 0.00 +0.162 C ATOM 65 C LIG 1 -7.462 -1.909 0.549 0.00 0.00 +0.033 C ATOM 66 C LIG 1 -8.284 -3.195 0.521 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -9.716 -2.694 0.412 0.00 0.00 +0.109 C ATOM 68 O LIG 1 -10.443 0.684 -0.692 0.00 0.00 -0.274 OA BRANCH 62 69 ATOM 69 C LIG 1 -12.107 -1.010 -0.250 0.00 0.00 +0.164 C BRANCH 69 71 ATOM 70 C LIG 1 -12.708 -0.088 1.960 0.00 0.00 +0.230 C ATOM 71 N LIG 1 -12.751 0.013 0.582 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -12.706 0.953 0.207 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -12.376 -1.117 2.546 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 -13.061 1.208 2.718 0.00 0.00 +0.137 C ATOM 75 C LIG 1 -14.423 1.748 2.285 0.00 0.00 +0.034 C BRANCH 74 77 ATOM 76 C LIG 1 -10.752 1.879 3.117 0.00 0.00 +0.101 C ATOM 77 N LIG 1 -12.028 2.248 2.510 0.00 0.00 -0.309 NA ATOM 78 H LIG 1 -11.881 2.415 1.516 0.00 0.00 +0.122 HD ENDBRANCH 74 77 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 79 ATOM 79 C LIG 1 -12.854 -1.215 -1.606 0.00 0.00 -0.011 C ATOM 80 C LIG 1 -12.954 0.074 -2.446 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -14.287 -1.715 -1.321 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -12.143 -2.290 -2.452 0.00 0.00 +0.013 C ENDBRANCH 69 79 ENDBRANCH 62 69 ENDBRANCH 58 64 ENDBRANCH 48 59 BRANCH 49 83 ATOM 83 O LIG 1 -7.682 1.609 -1.880 0.00 0.00 -0.493 OA ATOM 84 C LIG 1 -8.300 2.856 -1.580 0.00 0.00 +0.277 C ENDBRANCH 49 83 ENDBRANCH 46 53 ENDBRANCH 1 46 TORSDOF 20