REMARK Name = BDB042283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 1.209 -0.003 0.00 0.00 +0.001 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.381 1.283 -0.610 0.00 0.00 +0.003 C BRANCH 2 3 ATOM 3 C LIG 1 -2.292 0.081 -0.293 0.00 0.00 -0.009 C ATOM 4 C LIG 1 -2.590 -0.050 1.204 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -3.565 -1.196 1.479 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -4.823 -1.044 0.730 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 -4.548 -0.988 -0.714 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -3.619 0.181 -1.058 0.00 0.00 +0.019 C BRANCH 6 9 ATOM 9 C LIG 1 -5.766 -2.132 1.054 0.00 0.00 +0.104 C BRANCH 9 10 ATOM 10 C LIG 1 -6.835 -1.882 2.182 0.00 0.00 +0.085 C ATOM 11 N LIG 1 -7.761 -0.727 2.014 0.00 0.00 -0.287 NA ATOM 12 C LIG 1 -7.128 0.523 2.476 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -6.626 0.443 3.941 0.00 0.00 +0.065 C ATOM 14 C LIG 1 -7.794 0.416 4.936 0.00 0.00 +0.025 C ATOM 15 N LIG 1 -5.702 -0.686 4.164 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 -5.528 -0.796 5.160 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -6.245 -1.938 3.622 0.00 0.00 +0.101 C BRANCH 11 18 ATOM 18 C LIG 1 -8.290 -0.604 0.645 0.00 0.00 +0.181 C BRANCH 18 19 ATOM 19 C LIG 1 -9.602 0.216 0.564 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -10.119 0.341 -0.730 0.00 0.00 -0.268 N ATOM 21 C LIG 1 -11.306 0.935 -1.089 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -11.519 0.858 -2.406 0.00 0.00 +0.048 A ATOM 23 N LIG 1 -12.645 1.369 -2.986 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -12.795 1.315 -3.986 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 -13.644 1.978 -2.257 0.00 0.00 +0.253 A ATOM 26 C LIG 1 -13.429 2.050 -0.770 0.00 0.00 +0.023 A ATOM 27 O LIG 1 -14.640 2.439 -2.804 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 -10.413 0.158 -3.139 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -9.717 1.087 -4.138 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -10.901 -1.114 -3.839 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -12.285 1.563 -0.245 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -9.472 -0.189 -1.953 0.00 0.00 +0.126 C ATOM 33 O LIG 1 -10.146 0.694 1.559 0.00 0.00 -0.274 OA BRANCH 26 34 ATOM 34 C LIG 1 -14.505 2.702 0.049 0.00 0.00 +0.075 C BRANCH 34 35 ATOM 35 C LIG 1 -15.591 1.737 0.466 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -15.442 0.968 1.632 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -16.431 0.059 2.009 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -17.567 -0.087 1.220 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -18.508 -0.974 1.572 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -17.731 0.660 0.060 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -16.742 1.568 -0.320 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 0.873 0.006 -0.455 0.00 0.00 +0.003 C BRANCH 42 46 ATOM 43 N LIG 1 3.994 -0.667 -1.508 0.00 0.00 -0.301 NA ATOM 44 C LIG 1 3.721 0.779 -1.568 0.00 0.00 +0.085 C ATOM 45 C LIG 1 2.366 1.116 -2.217 0.00 0.00 +0.019 C ATOM 46 C LIG 1 1.300 0.044 -1.942 0.00 0.00 -0.009 C ATOM 47 C LIG 1 1.828 -1.333 -2.413 0.00 0.00 +0.019 C ATOM 48 C LIG 1 3.349 -1.391 -2.599 0.00 0.00 +0.085 C BRANCH 43 49 ATOM 49 C LIG 1 5.423 -0.979 -1.360 0.00 0.00 +0.104 C BRANCH 49 55 ATOM 50 C LIG 1 7.843 -3.102 3.030 0.00 0.00 +0.025 C ATOM 51 C LIG 1 6.867 -3.039 1.851 0.00 0.00 +0.065 C ATOM 52 N LIG 1 5.717 -2.191 2.255 0.00 0.00 -0.311 NA ATOM 53 H LIG 1 6.110 -1.354 2.694 0.00 0.00 +0.122 HD ATOM 54 C LIG 1 5.015 -1.721 1.043 0.00 0.00 +0.101 C ATOM 55 C LIG 1 5.913 -0.831 0.116 0.00 0.00 +0.085 C ATOM 56 N LIG 1 7.359 -1.101 0.350 0.00 0.00 -0.287 NA ATOM 57 C LIG 1 7.590 -2.541 0.562 0.00 0.00 +0.103 C BRANCH 56 58 ATOM 58 C LIG 1 8.281 -0.481 -0.611 0.00 0.00 +0.181 C BRANCH 58 59 ATOM 59 C LIG 1 9.728 -0.391 -0.061 0.00 0.00 +0.234 C ATOM 60 N LIG 1 10.678 0.070 -0.972 0.00 0.00 -0.268 N ATOM 61 C LIG 1 12.040 0.120 -0.780 0.00 0.00 +0.057 A ATOM 62 C LIG 1 12.671 0.666 -1.827 0.00 0.00 +0.048 A ATOM 63 N LIG 1 14.030 0.791 -1.862 0.00 0.00 -0.324 N ATOM 64 H LIG 1 14.501 1.197 -2.661 0.00 0.00 +0.169 HD ATOM 65 C LIG 1 14.846 0.356 -0.838 0.00 0.00 +0.253 A ATOM 66 C LIG 1 14.149 -0.244 0.352 0.00 0.00 +0.023 A ATOM 67 O LIG 1 16.066 0.441 -0.914 0.00 0.00 -0.268 OA ATOM 68 C LIG 1 11.732 1.085 -2.919 0.00 0.00 +0.023 C ATOM 69 C LIG 1 11.997 0.326 -4.224 0.00 0.00 +0.019 C ATOM 70 C LIG 1 11.774 2.599 -3.153 0.00 0.00 +0.019 C ATOM 71 C LIG 1 12.804 -0.353 0.341 0.00 0.00 +0.034 A ATOM 72 C LIG 1 10.373 0.653 -2.297 0.00 0.00 +0.126 C ATOM 73 O LIG 1 10.007 -0.713 1.095 0.00 0.00 -0.274 OA BRANCH 66 74 ATOM 74 C LIG 1 15.006 -0.750 1.476 0.00 0.00 +0.075 C BRANCH 74 75 ATOM 75 C LIG 1 15.380 0.331 2.466 0.00 0.00 -0.043 A ATOM 76 C LIG 1 16.591 1.029 2.329 0.00 0.00 +0.007 A ATOM 77 C LIG 1 16.933 2.034 3.233 0.00 0.00 +0.038 A ATOM 78 C LIG 1 16.061 2.348 4.268 0.00 0.00 +0.123 A ATOM 79 F LIG 1 16.389 3.312 5.137 0.00 0.00 -0.205 F ATOM 80 C LIG 1 14.851 1.680 4.415 0.00 0.00 +0.038 A ATOM 81 C LIG 1 14.507 0.672 3.513 0.00 0.00 +0.007 A ENDBRANCH 74 75 ENDBRANCH 66 74 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 49 55 ENDBRANCH 43 49 ENDBRANCH 42 46 ENDBRANCH 1 42 TORSDOF 16