REMARK Name = BDB012029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.372 1.277 -1.471 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.064 -0.051 -1.596 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.076 -0.551 -0.773 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.696 0.282 0.161 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.286 1.615 0.284 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.259 2.107 -0.529 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.756 -0.296 1.027 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.783 0.554 1.381 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.873 1.448 0.910 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.710 -1.474 1.361 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.884 0.098 2.224 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -5.792 1.256 2.634 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.660 1.408 1.481 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.299 2.598 1.215 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -7.213 3.551 1.997 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.907 0.104 0.855 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.837 -0.827 1.458 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -8.314 -0.436 1.210 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.589 -1.681 0.695 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.942 -2.130 0.060 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -9.118 0.192 1.894 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.866 -2.346 0.916 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.640 -3.846 0.909 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.008 -4.645 -0.189 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.754 -6.026 -0.154 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.129 -6.608 0.947 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.753 -5.818 2.029 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.733 -4.068 -1.381 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -10.636 -2.548 -1.479 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.002 -4.446 2.011 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.908 -1.905 -0.122 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.122 2.732 -0.092 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -9.423 3.255 0.315 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -9.426 3.857 1.132 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -10.596 2.636 -0.064 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -10.641 1.759 -0.925 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -11.845 3.144 0.685 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.879 2.518 2.077 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -13.085 2.770 -0.036 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -12.967 1.800 -0.347 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -13.300 3.607 -1.210 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -7.419 3.628 -1.164 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.260 3.646 -2.461 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.034 3.049 -1.514 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.235 5.084 -0.694 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 1.465 1.840 -2.357 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.335 0.854 -2.916 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 5.182 -1.189 -0.645 0.00 0.00 -0.045 A ATOM 49 C LIG 1 4.795 -1.610 -1.920 0.00 0.00 +0.007 A ATOM 50 C LIG 1 3.853 -0.881 -2.646 0.00 0.00 +0.046 A ATOM 51 C LIG 1 3.269 0.268 -2.108 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.662 0.702 -0.843 0.00 0.00 +0.046 A ATOM 53 C LIG 1 4.618 -0.021 -0.117 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 6.190 -1.989 0.150 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 7.641 -1.523 -0.071 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 8.584 -2.107 1.013 0.00 0.00 +0.237 C ATOM 57 N LIG 1 8.561 -1.545 2.277 0.00 0.00 -0.288 N ATOM 58 C LIG 1 7.899 -0.302 2.713 0.00 0.00 +0.162 C ATOM 59 C LIG 1 8.099 -0.278 4.235 0.00 0.00 +0.033 C ATOM 60 C LIG 1 8.412 -1.722 4.601 0.00 0.00 +0.021 C ATOM 61 C LIG 1 9.192 -2.221 3.397 0.00 0.00 +0.109 C ATOM 62 O LIG 1 9.364 -3.030 0.767 0.00 0.00 -0.274 OA BRANCH 58 63 ATOM 63 C LIG 1 8.555 0.950 2.099 0.00 0.00 +0.234 C ATOM 64 N LIG 1 9.894 0.806 1.801 0.00 0.00 -0.307 N ATOM 65 H LIG 1 10.260 -0.139 1.771 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 7.946 2.011 1.987 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 10.651 1.842 1.115 0.00 0.00 +0.103 C ATOM 68 C LIG 1 12.148 1.720 1.356 0.00 0.00 -0.024 A ATOM 69 C LIG 1 13.012 2.429 0.496 0.00 0.00 -0.042 A ATOM 70 C LIG 1 14.398 2.375 0.686 0.00 0.00 +0.004 A ATOM 71 C LIG 1 14.932 1.618 1.726 0.00 0.00 +0.000 A ATOM 72 C LIG 1 14.085 0.935 2.594 0.00 0.00 +0.000 A ATOM 73 C LIG 1 12.412 3.312 -0.564 0.00 0.00 +0.035 C ATOM 74 C LIG 1 11.242 2.640 -1.280 0.00 0.00 +0.007 C ATOM 75 C LIG 1 12.701 0.993 2.419 0.00 0.00 +0.006 A ATOM 76 C LIG 1 10.357 1.757 -0.394 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 58 63 ENDBRANCH 55 56 BRANCH 55 78 ATOM 77 C LIG 1 8.140 -2.973 -2.064 0.00 0.00 +0.230 C ATOM 78 N LIG 1 8.210 -1.762 -1.404 0.00 0.00 -0.302 N ATOM 79 H LIG 1 8.986 -1.167 -1.657 0.00 0.00 +0.150 HD ATOM 80 O LIG 1 7.477 -3.928 -1.666 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C LIG 1 9.019 -3.065 -3.341 0.00 0.00 +0.137 C ATOM 82 C LIG 1 8.775 -1.895 -4.290 0.00 0.00 +0.034 C BRANCH 81 84 ATOM 83 C LIG 1 9.877 -4.976 -4.572 0.00 0.00 +0.101 C ATOM 84 N LIG 1 8.686 -4.317 -4.057 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 8.226 -4.941 -3.381 0.00 0.00 +0.122 HD ENDBRANCH 81 84 ENDBRANCH 77 81 ENDBRANCH 55 78 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20