REMARK Name = BDB015284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.268 1.041 1.940 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.352 1.759 3.138 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.603 2.072 3.678 0.00 0.00 +0.014 A ATOM 4 C LIG 1 2.775 1.694 3.010 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.692 0.962 1.819 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.442 0.641 1.281 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -1.219 -0.451 0.754 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -0.477 -1.122 0.904 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.077 0.785 1.356 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -1.933 1.652 1.473 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -7.806 0.332 -2.788 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.709 -0.332 -2.248 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -6.899 -1.781 -2.086 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -5.602 -2.564 -2.263 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -4.476 -1.985 -1.459 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -4.488 -0.632 -1.096 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -3.413 -0.111 -0.349 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -2.332 -0.914 0.024 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -2.326 -2.255 -0.368 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -3.385 -2.787 -1.106 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.630 0.290 -1.467 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -8.466 -0.219 -3.679 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -7.580 -2.029 -0.717 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -8.026 -3.315 -0.519 0.00 0.00 -0.305 N ATOM 25 H LIG 1 -7.941 -4.007 -1.252 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -7.742 -1.132 0.114 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.764 -3.692 0.682 0.00 0.00 +0.129 C BRANCH 27 28 ATOM 28 C LIG 1 -10.197 -3.194 0.615 0.00 0.00 -0.025 A ATOM 29 C LIG 1 -10.671 -2.316 1.602 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -11.977 -1.827 1.550 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -12.825 -2.210 0.515 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.369 -3.081 -0.470 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -11.062 -3.568 -0.427 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -8.703 -5.220 0.908 0.00 0.00 +0.186 C BRANCH 34 35 ATOM 35 O LIG 1 -7.364 -5.735 0.861 0.00 0.00 -0.381 OA ATOM 36 C LIG 1 -6.610 -5.429 2.029 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 37 ATOM 37 C LIG 1 -8.204 1.767 -2.339 0.00 0.00 +0.164 C BRANCH 37 38 ATOM 38 C LIG 1 -7.487 2.956 -3.084 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -8.555 3.954 -3.601 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -6.715 2.481 -4.334 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -6.521 3.760 -2.193 0.00 0.00 +0.013 C ENDBRANCH 37 38 BRANCH 37 43 ATOM 42 C LIG 1 -9.110 2.660 -0.198 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -8.210 1.849 -0.869 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -8.011 0.976 -0.379 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -9.951 3.348 -0.773 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -8.958 2.658 1.343 0.00 0.00 +0.137 C ATOM 47 C LIG 1 -9.496 1.363 1.939 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 -8.989 5.051 1.746 0.00 0.00 +0.101 C ATOM 49 N LIG 1 -9.710 3.790 1.933 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -10.590 3.855 1.415 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 37 43 ENDBRANCH 11 37 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 4.073 2.135 3.589 0.00 0.00 +0.244 C ATOM 52 N LIG 1 5.066 2.451 2.691 0.00 0.00 -0.307 N ATOM 53 H LIG 1 4.944 2.250 1.702 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.201 2.248 4.803 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 6.365 2.958 3.119 0.00 0.00 +0.093 C ATOM 56 C LIG 1 7.077 3.719 1.991 0.00 0.00 +0.131 C ATOM 57 N LIG 1 7.881 2.717 1.299 0.00 0.00 -0.287 N ATOM 58 C LIG 1 8.489 3.009 0.099 0.00 0.00 +0.237 C ATOM 59 O LIG 1 8.279 4.085 -0.471 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 7.887 1.449 2.034 0.00 0.00 +0.164 C ATOM 61 C LIG 1 7.338 1.810 3.418 0.00 0.00 +0.055 C BRANCH 60 62 ATOM 62 C LIG 1 6.969 0.398 1.363 0.00 0.00 +0.234 C ATOM 63 N LIG 1 7.249 -0.893 1.744 0.00 0.00 -0.307 N ATOM 64 H LIG 1 8.126 -1.099 2.207 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 6.048 0.693 0.603 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 6.550 -2.042 1.178 0.00 0.00 +0.103 C ATOM 67 C LIG 1 6.708 -3.244 2.096 0.00 0.00 -0.024 A ATOM 68 C LIG 1 7.061 -4.515 1.593 0.00 0.00 -0.042 A ATOM 69 C LIG 1 7.224 -5.590 2.481 0.00 0.00 +0.004 A ATOM 70 C LIG 1 6.998 -5.429 3.846 0.00 0.00 +0.000 A ATOM 71 C LIG 1 6.602 -4.191 4.343 0.00 0.00 +0.000 A ATOM 72 C LIG 1 7.316 -4.746 0.124 0.00 0.00 +0.035 C ATOM 73 C LIG 1 6.667 -3.676 -0.748 0.00 0.00 +0.007 C ATOM 74 C LIG 1 6.453 -3.110 3.476 0.00 0.00 +0.006 A ATOM 75 C LIG 1 7.065 -2.296 -0.247 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 60 62 BRANCH 58 76 ATOM 76 C LIG 1 9.449 1.969 -0.530 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 N LIG 1 9.074 1.904 -1.943 0.00 0.00 -0.302 N ATOM 78 H LIG 1 8.803 2.784 -2.371 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 8.907 0.720 -2.623 0.00 0.00 +0.230 C ATOM 80 O LIG 1 9.162 -0.369 -2.112 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 8.444 0.879 -4.096 0.00 0.00 +0.137 C ATOM 82 C LIG 1 7.100 1.600 -4.207 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 8.483 -0.421 -4.811 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 9.335 -0.900 -4.512 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 7.362 -1.307 -4.526 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 10.962 2.318 -0.332 0.00 0.00 -0.011 C ATOM 87 C LIG 1 11.349 3.663 -0.978 0.00 0.00 +0.013 C ATOM 88 C LIG 1 11.307 2.379 1.167 0.00 0.00 +0.013 C ATOM 89 C LIG 1 11.842 1.217 -0.964 0.00 0.00 +0.013 C ENDBRANCH 76 86 ENDBRANCH 58 76 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 21