REMARK Name = BDB064977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 0.191 2.013 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.911 -1.067 2.766 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 0.516 -1.029 3.321 0.00 0.00 +0.104 C BRANCH 3 4 ATOM 4 N LIG 1 1.560 -1.014 2.310 0.00 0.00 -0.315 N ATOM 5 H LIG 1 2.364 -0.424 2.480 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 1.739 -2.067 1.427 0.00 0.00 +0.213 C ATOM 7 O LIG 1 1.047 -3.073 1.408 0.00 0.00 -0.276 OA BRANCH 6 8 ATOM 8 C LIG 1 2.886 -1.774 0.467 0.00 0.00 +0.096 C BRANCH 8 9 ATOM 9 C LIG 1 3.163 -2.864 -0.570 0.00 0.00 +0.010 C BRANCH 9 10 ATOM 10 C LIG 1 3.213 -2.351 -2.020 0.00 0.00 +0.016 C BRANCH 10 11 ATOM 11 C LIG 1 4.185 -1.193 -2.296 0.00 0.00 +0.084 C BRANCH 11 12 ATOM 12 N LIG 1 5.552 -1.550 -1.895 0.00 0.00 -0.299 NA ATOM 13 C LIG 1 6.130 -0.560 -0.955 0.00 0.00 +0.103 C ATOM 14 C LIG 1 6.507 0.801 -1.593 0.00 0.00 +0.120 C ATOM 15 N LIG 1 7.460 0.603 -2.711 0.00 0.00 -0.327 N ATOM 16 C LIG 1 6.928 -0.352 -3.713 0.00 0.00 +0.120 C ATOM 17 C LIG 1 6.460 -1.685 -3.063 0.00 0.00 +0.103 C BRANCH 15 18 ATOM 18 C LIG 1 8.810 0.579 -2.351 0.00 0.00 +0.030 A ATOM 19 C LIG 1 9.339 1.615 -1.562 0.00 0.00 +0.024 A ATOM 20 C LIG 1 10.665 1.617 -1.119 0.00 0.00 +0.010 A ATOM 21 C LIG 1 11.544 0.591 -1.479 0.00 0.00 -0.013 A ATOM 22 C LIG 1 11.053 -0.407 -2.333 0.00 0.00 +0.010 A ATOM 23 C LIG 1 9.713 -0.412 -2.758 0.00 0.00 +0.024 A BRANCH 21 24 ATOM 24 C LIG 1 12.942 0.596 -0.969 0.00 0.00 +0.045 A ATOM 25 C LIG 1 13.718 1.768 -0.723 0.00 0.00 +0.173 A ATOM 26 N LIG 1 14.964 1.591 -0.171 0.00 0.00 -0.253 N ATOM 27 C LIG 1 15.490 2.841 -0.047 0.00 0.00 +0.232 A ATOM 28 N LIG 1 14.626 3.737 -0.468 0.00 0.00 -0.137 NA ATOM 29 C LIG 1 15.499 0.337 0.147 0.00 0.00 +0.203 A ATOM 30 N LIG 1 14.795 -0.732 -0.095 0.00 0.00 -0.223 NA ATOM 31 N LIG 1 13.512 3.058 -0.905 0.00 0.00 -0.129 NA ATOM 32 C LIG 1 13.532 -0.575 -0.629 0.00 0.00 +0.126 A BRANCH 29 33 ATOM 33 N LIG 1 16.758 0.276 0.703 0.00 0.00 -0.307 N ATOM 34 H LIG 1 17.110 1.076 1.214 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 17.285 -0.968 1.244 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 C LIG 1 18.673 -0.854 1.778 0.00 0.00 +0.122 A ATOM 37 O LIG 1 19.174 0.404 1.954 0.00 0.00 -0.466 OA ATOM 38 C LIG 1 20.439 0.265 2.426 0.00 0.00 +0.195 A ATOM 39 C LIG 1 20.761 -1.065 2.565 0.00 0.00 +0.041 A ATOM 40 C LIG 1 19.619 -1.790 2.150 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 21 24 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -0.592 0.486 0.736 0.00 0.00 +0.001 C BRANCH 41 42 ATOM 42 C LIG 1 -1.182 1.589 -0.148 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 -2.459 1.179 -0.884 0.00 0.00 +0.096 C BRANCH 43 46 ATOM 44 N LIG 1 -4.863 1.188 -0.873 0.00 0.00 -0.304 N ATOM 45 H LIG 1 -4.773 0.706 -1.757 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -3.743 1.532 -0.158 0.00 0.00 +0.214 C ATOM 47 O LIG 1 -3.794 2.084 0.936 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 -6.231 1.436 -0.405 0.00 0.00 +0.164 C BRANCH 48 51 ATOM 49 C LIG 1 -8.459 -1.746 -0.125 0.00 0.00 +0.164 C ATOM 50 N LIG 1 -7.875 -0.413 0.127 0.00 0.00 -0.286 N ATOM 51 C LIG 1 -7.005 0.146 -0.787 0.00 0.00 +0.237 C ATOM 52 O LIG 1 -6.856 -0.369 -1.903 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -7.973 -0.071 1.540 0.00 0.00 +0.140 C ATOM 54 C LIG 1 -9.077 -0.981 2.071 0.00 0.00 +0.134 C ATOM 55 C LIG 1 -8.858 -2.258 1.265 0.00 0.00 +0.065 C BRANCH 49 58 ATOM 56 N LIG 1 -10.221 -0.480 -1.269 0.00 0.00 -0.310 N ATOM 57 H LIG 1 -9.780 0.289 -0.785 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 -9.697 -1.730 -1.043 0.00 0.00 +0.234 C ATOM 59 O LIG 1 -10.231 -2.764 -1.444 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -11.509 -0.270 -1.882 0.00 0.00 +0.139 C BRANCH 60 64 ATOM 61 C LIG 1 -14.475 -0.025 1.254 0.00 0.00 -0.010 A ATOM 62 C LIG 1 -13.704 1.095 0.918 0.00 0.00 +0.009 A ATOM 63 C LIG 1 -12.760 1.023 -0.109 0.00 0.00 +0.006 A ATOM 64 C LIG 1 -12.574 -0.171 -0.820 0.00 0.00 -0.030 A ATOM 65 C LIG 1 -13.340 -1.294 -0.477 0.00 0.00 +0.006 A ATOM 66 C LIG 1 -14.286 -1.221 0.546 0.00 0.00 +0.009 A BRANCH 61 69 ATOM 67 C LIG 1 -17.676 -0.338 1.026 0.00 0.00 +0.067 C ATOM 68 C LIG 1 -16.858 -0.099 2.247 0.00 0.00 +0.053 A ATOM 69 C LIG 1 -15.479 0.049 2.313 0.00 0.00 +0.042 A ATOM 70 S LIG 1 -15.006 0.333 3.942 0.00 0.00 -0.075 S ATOM 71 C LIG 1 -16.645 0.210 4.417 0.00 0.00 +0.156 A ATOM 72 N LIG 1 -17.518 -0.006 3.463 0.00 0.00 -0.252 NA ENDBRANCH 61 69 ENDBRANCH 60 64 ENDBRANCH 56 60 ENDBRANCH 49 58 BRANCH 54 73 ATOM 73 O LIG 1 -8.939 -1.214 3.460 0.00 0.00 -0.390 OA ATOM 74 H LIG 1 -9.668 -1.805 3.727 0.00 0.00 +0.210 HD ENDBRANCH 54 73 ENDBRANCH 48 51 BRANCH 48 75 ATOM 75 C LIG 1 -6.825 2.748 -1.021 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -6.043 3.974 -0.500 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -8.299 2.938 -0.610 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -6.752 2.753 -2.562 0.00 0.00 +0.013 C ENDBRANCH 48 75 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 25