REMARK Name = BDB044158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 2.236 0.511 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.720 1.969 1.038 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.705 1.353 1.846 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.822 1.809 0.221 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.808 2.054 -0.985 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.116 1.388 0.956 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 5.099 1.044 -0.075 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.214 1.732 -0.811 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.407 -0.267 -0.381 0.00 0.00 +0.234 C ATOM 10 O LIG 1 5.069 -1.215 0.328 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.246 -0.424 -1.673 0.00 0.00 +0.162 C ATOM 12 N LIG 1 7.549 -1.016 -1.383 0.00 0.00 -0.288 N ATOM 13 C LIG 1 8.591 -0.253 -0.903 0.00 0.00 +0.237 C ATOM 14 O LIG 1 8.464 0.965 -0.717 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 7.640 -2.377 -1.895 0.00 0.00 +0.109 C ATOM 16 C LIG 1 6.212 -2.757 -2.251 0.00 0.00 +0.021 C ATOM 17 C LIG 1 5.579 -1.420 -2.627 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 9.931 -0.953 -0.590 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 N LIG 1 10.979 -0.022 -1.033 0.00 0.00 -0.303 N ATOM 20 H LIG 1 10.751 0.965 -0.992 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 12.188 -0.446 -1.529 0.00 0.00 +0.216 C ATOM 22 O LIG 1 12.478 -1.633 -1.640 0.00 0.00 -0.276 OA BRANCH 21 23 ATOM 23 C LIG 1 13.123 0.691 -1.937 0.00 0.00 +0.069 C ATOM 24 C LIG 1 13.563 1.494 -0.717 0.00 0.00 +0.017 C ATOM 25 C LIG 1 14.340 0.155 -2.688 0.00 0.00 +0.017 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 10.057 -1.226 0.917 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 8.981 -2.104 1.446 0.00 0.00 +0.061 A ATOM 28 N LIG 1 9.039 -3.470 1.305 0.00 0.00 -0.241 NA ATOM 29 C LIG 1 7.904 -3.917 1.793 0.00 0.00 +0.196 A ATOM 30 N LIG 1 7.110 -2.900 2.241 0.00 0.00 -0.351 N ATOM 31 H LIG 1 6.170 -2.981 2.606 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 7.804 -1.738 2.061 0.00 0.00 +0.107 A ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 33 ATOM 33 C LIG 1 4.601 2.564 1.821 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 5.725 2.198 2.761 0.00 0.00 -0.045 A ATOM 35 C LIG 1 7.061 2.335 2.359 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.102 2.008 3.231 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.817 1.528 4.506 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.492 1.374 4.912 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.450 1.708 4.045 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 6 33 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 42 ATOM 40 N LIG 1 -1.270 0.815 -0.743 0.00 0.00 -0.308 N ATOM 41 H LIG 1 -1.560 1.719 -1.126 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -0.291 0.857 0.221 0.00 0.00 +0.234 C ATOM 43 O LIG 1 0.039 -0.117 0.904 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 -2.319 -0.208 -0.849 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 C LIG 1 -1.852 -1.666 -0.677 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 -0.706 -2.103 -1.616 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -1.083 -1.981 -3.095 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -0.307 -3.548 -1.304 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C LIG 1 -3.524 0.178 0.062 0.00 0.00 +0.143 C BRANCH 49 50 ATOM 50 O LIG 1 -3.187 0.073 1.449 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 -3.903 0.525 1.935 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 -4.767 -0.671 -0.216 0.00 0.00 +0.129 C BRANCH 52 55 ATOM 53 N LIG 1 -7.149 -0.380 -0.490 0.00 0.00 -0.304 N ATOM 54 H LIG 1 -7.143 -1.366 -0.730 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -6.023 0.101 0.136 0.00 0.00 +0.216 C ATOM 56 O LIG 1 -6.034 1.062 0.897 0.00 0.00 -0.276 OA BRANCH 53 57 ATOM 57 C LIG 1 -8.464 0.177 -0.192 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 -9.135 -0.688 0.899 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -10.182 -0.059 1.541 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -10.120 0.949 1.620 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -8.816 -1.857 1.109 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -10.975 -0.720 2.580 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -10.129 -0.768 3.869 0.00 0.00 +0.231 C ATOM 64 O LIG 1 -9.500 0.212 4.270 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 -10.132 -1.910 4.616 0.00 0.00 -0.328 N ATOM 66 H LIG 1 -10.205 -2.809 4.156 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 -9.472 -1.888 5.386 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 -11.637 -2.040 2.148 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 -12.493 -1.907 0.906 0.00 0.00 -0.045 A ATOM 70 C LIG 1 -13.716 -1.224 0.947 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -14.483 -1.078 -0.210 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -14.035 -1.615 -1.416 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -12.823 -2.301 -1.466 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -12.057 -2.450 -0.311 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 75 ATOM 75 C LIG 1 -9.363 0.182 -1.438 0.00 0.00 +0.034 C BRANCH 75 77 ATOM 76 C LIG 1 -8.562 2.447 -2.308 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -8.816 0.975 -2.640 0.00 0.00 -0.015 C ATOM 78 C LIG 1 -9.799 0.865 -3.812 0.00 0.00 +0.007 C ENDBRANCH 75 77 ENDBRANCH 57 75 ENDBRANCH 53 57 ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 1 42 BRANCH 1 79 ATOM 79 C LIG 1 0.316 3.296 -0.599 0.00 0.00 +0.088 C BRANCH 79 80 ATOM 80 C LIG 1 -0.997 4.012 -0.631 0.00 0.00 +0.061 A ATOM 81 N LIG 1 -2.089 3.432 -1.242 0.00 0.00 -0.241 NA ATOM 82 C LIG 1 -3.077 4.284 -1.075 0.00 0.00 +0.196 A ATOM 83 N LIG 1 -2.672 5.389 -0.385 0.00 0.00 -0.351 N ATOM 84 H LIG 1 -3.261 6.170 -0.124 0.00 0.00 +0.166 HD ATOM 85 C LIG 1 -1.345 5.231 -0.093 0.00 0.00 +0.107 A ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 29