REMARK Name = BDB049121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.064 0.818 -2.058 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.616 1.057 -3.322 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -2.003 1.120 -3.489 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.861 0.938 -2.396 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.311 0.682 -1.132 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.919 0.607 -0.967 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.932 1.252 -0.720 0.00 0.00 -0.282 N ATOM 8 H LIG 1 1.269 1.524 -0.008 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 1.430 0.822 -1.937 0.00 0.00 +0.248 C ATOM 10 O LIG 1 2.083 0.481 -2.917 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.917 2.198 0.363 0.00 0.00 -0.045 A ATOM 12 C LIG 1 4.867 2.273 1.285 0.00 0.00 +0.005 A ATOM 13 C LIG 1 3.565 1.933 0.906 0.00 0.00 +0.023 A ATOM 14 C LIG 1 3.287 1.498 -0.395 0.00 0.00 +0.034 A ATOM 15 C LIG 1 4.343 1.381 -1.300 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.646 1.737 -0.929 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 7.302 2.650 0.758 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 8.110 1.599 1.540 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 C LIG 1 9.254 2.362 2.238 0.00 0.00 +0.234 C ATOM 20 N LIG 1 10.407 2.481 1.493 0.00 0.00 -0.307 N ATOM 21 H LIG 1 10.530 1.881 0.686 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 9.075 2.979 3.286 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 11.511 3.335 1.904 0.00 0.00 +0.103 C ATOM 24 C LIG 1 12.764 2.937 1.147 0.00 0.00 -0.024 A ATOM 25 C LIG 1 13.240 3.694 0.058 0.00 0.00 -0.042 A ATOM 26 C LIG 1 14.396 3.275 -0.619 0.00 0.00 +0.004 A ATOM 27 C LIG 1 15.065 2.114 -0.233 0.00 0.00 +0.000 A ATOM 28 C LIG 1 14.593 1.362 0.836 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.588 4.992 -0.361 0.00 0.00 +0.035 C ATOM 30 C LIG 1 11.185 5.177 0.209 0.00 0.00 +0.007 C ATOM 31 C LIG 1 13.446 1.765 1.519 0.00 0.00 +0.006 A ATOM 32 C LIG 1 11.166 4.819 1.692 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 34 ATOM 33 C LIG 1 9.035 -0.668 1.175 0.00 0.00 +0.234 C ATOM 34 N LIG 1 8.614 0.536 0.659 0.00 0.00 -0.302 N ATOM 35 H LIG 1 8.591 0.674 -0.345 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 9.090 -0.887 2.384 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 9.440 -1.735 0.133 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 8.258 -2.623 -0.356 0.00 0.00 -0.011 C ATOM 39 C LIG 1 7.585 -3.383 0.803 0.00 0.00 +0.013 C ATOM 40 C LIG 1 8.775 -3.654 -1.385 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.182 -1.768 -1.054 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 11.736 -2.705 0.217 0.00 0.00 +0.230 C ATOM 43 N LIG 1 10.492 -2.523 0.776 0.00 0.00 -0.302 N ATOM 44 H LIG 1 10.350 -2.736 1.758 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 11.999 -2.325 -0.923 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 12.736 -3.493 1.101 0.00 0.00 +0.137 C ATOM 47 C LIG 1 12.957 -2.836 2.464 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 14.900 -2.631 0.283 0.00 0.00 +0.101 C ATOM 49 N LIG 1 13.994 -3.770 0.366 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 13.727 -4.021 -0.589 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 33 37 ENDBRANCH 18 34 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 -4.330 1.067 -2.635 0.00 0.00 +0.244 C ATOM 52 N LIG 1 -5.184 0.540 -1.683 0.00 0.00 -0.307 N ATOM 53 H LIG 1 -4.811 -0.154 -1.047 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -4.735 1.618 -3.654 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -6.619 0.544 -1.917 0.00 0.00 +0.093 C ATOM 56 C LIG 1 -7.462 0.469 -0.642 0.00 0.00 +0.131 C ATOM 57 N LIG 1 -8.738 -0.095 -1.071 0.00 0.00 -0.287 N ATOM 58 C LIG 1 -9.966 0.360 -0.633 0.00 0.00 +0.237 C ATOM 59 O LIG 1 -10.985 0.162 -1.309 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 -8.599 -0.716 -2.406 0.00 0.00 +0.164 C ATOM 61 C LIG 1 -7.093 -0.673 -2.698 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 -9.119 -2.171 -2.534 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -10.373 -2.389 -2.020 0.00 0.00 -0.307 N ATOM 64 H LIG 1 -10.887 -1.585 -1.669 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -8.504 -3.037 -3.155 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 -11.054 -3.673 -2.066 0.00 0.00 +0.103 C ATOM 67 C LIG 1 -10.854 -4.500 -0.802 0.00 0.00 -0.024 A ATOM 68 C LIG 1 -11.709 -5.602 -0.599 0.00 0.00 -0.042 A ATOM 69 C LIG 1 -11.549 -6.422 0.525 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -10.549 -6.150 1.455 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -9.689 -5.073 1.254 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -12.722 -5.935 -1.664 0.00 0.00 +0.035 C ATOM 73 C LIG 1 -13.423 -4.693 -2.218 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -9.834 -4.260 0.129 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -12.560 -3.427 -2.268 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 -10.088 1.036 0.761 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 N LIG 1 -11.095 2.084 0.584 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -11.995 1.772 0.235 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 -10.701 3.352 0.178 0.00 0.00 +0.230 C ATOM 80 O LIG 1 -9.522 3.695 0.133 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 -11.886 4.272 -0.195 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -11.411 5.618 -0.733 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 -12.838 4.390 0.940 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -13.084 3.453 1.257 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 -12.301 5.126 2.076 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 -10.469 0.044 1.903 0.00 0.00 -0.011 C ATOM 87 C LIG 1 -9.299 -0.917 2.179 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -11.722 -0.791 1.580 0.00 0.00 +0.013 C ATOM 89 C LIG 1 -10.743 0.836 3.201 0.00 0.00 +0.013 C ENDBRANCH 76 86 ENDBRANCH 58 76 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 21