REMARK Name = BDB055129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.173 1.529 -1.161 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.348 0.601 -0.260 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.564 -0.398 -0.982 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.632 0.274 -1.857 0.00 0.00 +0.009 C BRANCH 4 5 ATOM 5 C LIG 1 2.711 -0.699 -2.337 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 3.822 -0.916 -1.326 0.00 0.00 +0.213 C ATOM 7 N LIG 1 4.918 -1.560 -1.868 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.760 -2.103 -2.705 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.757 -0.578 -0.149 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 6.053 -1.921 -1.032 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 C LIG 1 7.212 -2.533 -1.844 0.00 0.00 +0.035 C ATOM 12 C LIG 1 8.334 -3.101 -0.944 0.00 0.00 +0.164 C ATOM 13 C LIG 1 9.337 -2.033 -0.467 0.00 0.00 +0.237 C ATOM 14 O LIG 1 9.409 -1.705 0.721 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 10.159 -1.490 -1.428 0.00 0.00 -0.285 N ATOM 16 C LIG 1 10.282 -1.946 -2.807 0.00 0.00 +0.077 C ATOM 17 C LIG 1 11.372 -1.042 -3.396 0.00 0.00 +0.025 C ATOM 18 C LIG 1 12.261 -0.737 -2.193 0.00 0.00 +0.034 C ATOM 19 C LIG 1 8.988 -1.935 -3.636 0.00 0.00 +0.023 C ATOM 20 C LIG 1 11.255 -0.603 -1.049 0.00 0.00 +0.162 C ATOM 21 C LIG 1 7.718 -1.517 -2.898 0.00 0.00 +0.009 C BRANCH 12 22 ATOM 22 N LIG 1 7.841 -3.790 0.251 0.00 0.00 -0.302 N ATOM 23 H LIG 1 8.032 -3.322 1.131 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 7.236 -5.021 0.211 0.00 0.00 +0.231 C ATOM 25 O LIG 1 7.026 -5.597 -0.857 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 6.704 -5.586 1.565 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 N LIG 1 6.536 -7.060 1.452 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 6.041 -7.233 0.569 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 7.792 -7.799 1.400 0.00 0.00 +0.101 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 7.472 -5.149 2.823 0.00 0.00 +0.025 C ATOM 31 C LIG 1 6.873 -5.695 4.114 0.00 0.00 +0.006 C ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 12 22 BRANCH 20 32 ATOM 32 C LIG 1 10.807 0.864 -0.892 0.00 0.00 +0.234 C ATOM 33 N LIG 1 11.632 1.595 -0.065 0.00 0.00 -0.303 N ATOM 34 H LIG 1 12.515 1.199 0.224 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 9.851 1.345 -1.492 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.482 3.031 0.117 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 12.485 3.717 -0.812 0.00 0.00 -0.023 A ATOM 38 C LIG 1 13.835 3.888 -0.454 0.00 0.00 +0.006 A ATOM 39 C LIG 1 14.738 4.475 -1.343 0.00 0.00 +0.000 A ATOM 40 C LIG 1 14.312 4.883 -2.605 0.00 0.00 +0.000 A ATOM 41 C LIG 1 12.982 4.705 -2.981 0.00 0.00 +0.000 A ATOM 42 C LIG 1 12.076 4.120 -2.094 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 11.601 3.449 1.585 0.00 0.00 -0.023 A ATOM 44 C LIG 1 11.767 2.525 2.632 0.00 0.00 +0.006 A ATOM 45 C LIG 1 11.866 2.951 3.959 0.00 0.00 +0.000 A ATOM 46 C LIG 1 11.784 4.305 4.268 0.00 0.00 +0.000 A ATOM 47 C LIG 1 11.599 5.237 3.250 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.504 4.812 1.923 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 20 32 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 -2.607 1.066 -1.444 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -2.711 -0.261 -2.197 0.00 0.00 +0.009 C BRANCH 50 51 ATOM 51 C LIG 1 -4.110 -0.507 -2.768 0.00 0.00 +0.096 C BRANCH 51 54 ATOM 52 N LIG 1 -5.994 0.480 -1.595 0.00 0.00 -0.315 N ATOM 53 H LIG 1 -5.805 1.290 -2.169 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -5.164 -0.618 -1.683 0.00 0.00 +0.213 C ATOM 55 O LIG 1 -5.250 -1.598 -0.950 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 -7.016 0.587 -0.567 0.00 0.00 +0.110 C BRANCH 56 58 ATOM 57 C LIG 1 -7.434 0.917 1.936 0.00 0.00 +0.164 C ATOM 58 C LIG 1 -6.443 1.099 0.771 0.00 0.00 +0.035 C ATOM 59 C LIG 1 -5.908 2.541 0.694 0.00 0.00 +0.009 C ATOM 60 C LIG 1 -6.931 3.639 0.415 0.00 0.00 +0.023 C ATOM 61 C LIG 1 -8.011 3.781 1.490 0.00 0.00 +0.077 C ATOM 62 C LIG 1 -8.786 5.093 1.311 0.00 0.00 +0.025 C ATOM 63 C LIG 1 -10.181 4.766 1.821 0.00 0.00 +0.034 C ATOM 64 C LIG 1 -10.386 3.327 1.361 0.00 0.00 +0.162 C ATOM 65 N LIG 1 -9.039 2.746 1.409 0.00 0.00 -0.285 N ATOM 66 C LIG 1 -8.864 1.401 1.625 0.00 0.00 +0.237 C ATOM 67 O LIG 1 -9.815 0.612 1.562 0.00 0.00 -0.274 OA BRANCH 57 69 ATOM 68 C LIG 1 -6.655 -1.034 3.263 0.00 0.00 +0.231 C ATOM 69 N LIG 1 -7.519 -0.482 2.341 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -8.300 -1.029 1.988 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 -5.736 -0.386 3.761 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 C LIG 1 -6.972 -2.510 3.621 0.00 0.00 +0.140 C BRANCH 72 73 ATOM 73 N LIG 1 -5.724 -3.287 3.817 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 -5.070 -3.028 3.075 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -5.064 -3.089 5.102 0.00 0.00 +0.101 C ENDBRANCH 72 73 BRANCH 72 77 ATOM 76 C LIG 1 -9.358 -2.112 4.461 0.00 0.00 +0.006 C ATOM 77 C LIG 1 -7.956 -2.599 4.800 0.00 0.00 +0.025 C ENDBRANCH 72 77 ENDBRANCH 68 72 ENDBRANCH 57 69 BRANCH 64 78 ATOM 78 C LIG 1 -10.980 3.216 -0.057 0.00 0.00 +0.234 C ATOM 79 N LIG 1 -11.322 1.928 -0.410 0.00 0.00 -0.303 N ATOM 80 H LIG 1 -11.088 1.179 0.235 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -11.130 4.173 -0.816 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 -12.071 1.632 -1.614 0.00 0.00 +0.134 C BRANCH 82 83 ATOM 83 C LIG 1 -13.574 1.755 -1.381 0.00 0.00 -0.023 A ATOM 84 C LIG 1 -14.196 1.227 -0.238 0.00 0.00 +0.006 A ATOM 85 C LIG 1 -15.576 1.347 -0.056 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -16.354 1.993 -1.014 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -15.754 2.517 -2.156 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -14.375 2.397 -2.341 0.00 0.00 +0.006 A ENDBRANCH 82 83 BRANCH 82 89 ATOM 89 C LIG 1 -11.680 0.294 -2.225 0.00 0.00 -0.023 A ATOM 90 C LIG 1 -11.617 -0.892 -1.475 0.00 0.00 +0.006 A ATOM 91 C LIG 1 -11.289 -2.106 -2.084 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -11.031 -2.157 -3.451 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -11.091 -0.992 -4.212 0.00 0.00 +0.000 A ATOM 94 C LIG 1 -11.416 0.223 -3.605 0.00 0.00 +0.006 A ENDBRANCH 82 89 ENDBRANCH 79 82 ENDBRANCH 64 78 ENDBRANCH 56 58 ENDBRANCH 52 56 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 29