REMARK Name = BDB033532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.290 0.475 -3.044 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -0.815 -0.092 -3.568 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -1.985 0.031 -2.889 0.00 0.00 +0.136 A ATOM 4 C LIG 1 -2.158 0.715 -1.688 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.003 1.307 -1.185 0.00 0.00 +0.028 A ATOM 6 C LIG 1 0.221 1.189 -1.857 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.375 0.841 -1.014 0.00 0.00 -0.321 N ATOM 8 C LIG 1 -3.623 -0.026 0.193 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -3.061 -1.453 0.026 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -2.984 0.626 1.434 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -5.174 -0.115 0.467 0.00 0.00 +0.109 C ATOM 12 N LIG 1 -5.978 -0.656 -0.655 0.00 0.00 -0.299 NA ATOM 13 C LIG 1 -5.491 -0.134 -1.952 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -4.564 1.096 -1.860 0.00 0.00 +0.121 C BRANCH 12 15 ATOM 15 C LIG 1 -7.420 -0.400 -0.489 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 -8.037 -1.079 0.747 0.00 0.00 +0.050 C BRANCH 16 17 ATOM 17 C LIG 1 -9.540 -0.928 0.762 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -10.352 -1.831 0.074 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -11.745 -1.669 0.053 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -12.368 -0.599 0.714 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -11.538 0.297 1.403 0.00 0.00 +0.024 A ATOM 22 C LIG 1 -10.145 0.140 1.426 0.00 0.00 +0.005 A BRANCH 20 23 ATOM 23 N LIG 1 -13.797 -0.437 0.696 0.00 0.00 -0.255 N ATOM 24 C LIG 1 -14.408 0.818 0.819 0.00 0.00 +0.313 C ATOM 25 O LIG 1 -13.850 1.900 0.979 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 -15.781 0.811 0.742 0.00 0.00 -0.240 N ATOM 27 H LIG 1 -16.210 1.721 0.826 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 -16.592 -0.247 1.041 0.00 0.00 +0.222 C ATOM 29 O LIG 1 -17.786 -0.093 1.287 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 -15.916 -1.578 1.147 0.00 0.00 +0.115 C ATOM 31 C LIG 1 -14.647 -1.563 0.321 0.00 0.00 +0.124 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 N LIG 1 1.434 0.298 -3.803 0.00 0.00 -0.284 N ATOM 33 H LIG 1 1.193 -0.060 -4.719 0.00 0.00 +0.155 HD BRANCH 32 38 ATOM 34 C LIG 1 4.830 0.953 -2.560 0.00 0.00 +0.076 A ATOM 35 N LIG 1 5.507 0.933 -3.726 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 4.787 0.665 -4.818 0.00 0.00 +0.223 A ATOM 37 N LIG 1 3.468 0.443 -4.856 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 2.798 0.512 -3.692 0.00 0.00 +0.128 A ATOM 39 C LIG 1 3.459 0.753 -2.507 0.00 0.00 +0.072 A BRANCH 34 45 ATOM 40 C LIG 1 8.648 3.357 -0.407 0.00 0.00 +0.044 C ATOM 41 C LIG 1 7.526 2.364 -0.260 0.00 0.00 -0.045 A ATOM 42 C LIG 1 7.263 1.693 0.955 0.00 0.00 -0.025 A ATOM 43 C LIG 1 6.205 0.767 0.981 0.00 0.00 +0.006 A ATOM 44 C LIG 1 5.412 0.527 -0.147 0.00 0.00 +0.010 A ATOM 45 C LIG 1 5.646 1.198 -1.354 0.00 0.00 +0.001 A ATOM 46 C LIG 1 6.715 2.110 -1.385 0.00 0.00 +0.013 A BRANCH 42 47 ATOM 47 C LIG 1 8.136 1.894 2.188 0.00 0.00 +0.101 C ATOM 48 C LIG 1 7.383 1.973 3.521 0.00 0.00 +0.033 C BRANCH 47 49 ATOM 49 N LIG 1 9.242 0.951 2.181 0.00 0.00 -0.301 N ATOM 50 H LIG 1 10.037 1.184 1.597 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 9.143 -0.393 2.504 0.00 0.00 +0.302 C ATOM 52 O LIG 1 8.169 -0.877 3.072 0.00 0.00 -0.265 OA BRANCH 51 53 ATOM 53 C LIG 1 10.308 -1.155 2.095 0.00 0.00 +0.313 A ATOM 54 O LIG 1 10.382 -2.488 2.362 0.00 0.00 -0.328 OA ATOM 55 N LIG 1 11.598 -2.929 1.831 0.00 0.00 -0.060 NA ATOM 56 C LIG 1 12.130 -1.817 1.301 0.00 0.00 +0.178 A ATOM 57 N LIG 1 11.357 -0.688 1.445 0.00 0.00 -0.187 NA BRANCH 56 58 ATOM 58 C LIG 1 13.459 -1.815 0.585 0.00 0.00 +0.025 C ATOM 59 C LIG 1 13.873 -0.383 0.187 0.00 0.00 +0.019 C ATOM 60 C LIG 1 13.366 -2.662 -0.701 0.00 0.00 +0.019 C ATOM 61 C LIG 1 14.560 -2.396 1.493 0.00 0.00 +0.019 C ENDBRANCH 56 58 ENDBRANCH 51 53 ENDBRANCH 47 49 ENDBRANCH 42 47 ENDBRANCH 34 45 ENDBRANCH 32 38 ENDBRANCH 1 32 TORSDOF 12