REMARK Name = BDB055556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.641 -0.246 1.012 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.765 -0.155 0.076 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.853 -0.939 -0.563 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.364 1.033 -0.297 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.027 2.126 0.152 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.419 0.864 -1.416 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 -2.700 0.925 -2.777 0.00 0.00 +0.018 C ATOM 8 C LIG 1 -2.260 -0.401 -3.393 0.00 0.00 +0.006 C ATOM 9 C LIG 1 -2.021 -0.086 -4.873 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.702 1.251 -5.151 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.510 1.569 -3.901 0.00 0.00 +0.006 C ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 N LIG 1 -4.142 -0.374 -1.104 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -3.983 -0.745 -0.168 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -5.384 -0.693 -1.611 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -5.829 -0.251 -2.662 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.086 -1.820 -0.814 0.00 0.00 +0.166 C BRANCH 16 17 ATOM 17 N LIG 1 -5.773 -1.765 0.626 0.00 0.00 -0.269 N ATOM 18 H LIG 1 -5.776 -2.654 1.117 0.00 0.00 +0.153 HD ATOM 19 C LIG 1 -6.205 -0.766 1.458 0.00 0.00 +0.401 C ATOM 20 O LIG 1 -6.297 -0.940 2.665 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 -6.465 0.377 0.791 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.842 1.584 1.499 0.00 0.00 +0.107 C ATOM 23 C LIG 1 -5.727 2.039 2.449 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -7.013 2.644 0.400 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -8.180 1.407 2.226 0.00 0.00 +0.055 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -7.591 -1.873 -1.127 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -8.286 -3.053 -0.485 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -8.194 -4.329 -1.059 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.832 -5.418 -0.466 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.568 -5.241 0.706 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.651 -3.981 1.294 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.014 -2.890 0.702 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 14 16 ENDBRANCH 6 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.682 -0.402 0.223 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 0.539 -1.509 -0.684 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 1.418 -1.620 -1.109 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 1.044 0.867 -0.556 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 3.118 1.956 -1.207 0.00 0.00 -0.304 N ATOM 38 H LIG 1 2.793 2.705 -0.606 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 2.458 0.753 -1.083 0.00 0.00 +0.216 C ATOM 40 O LIG 1 2.956 -0.325 -1.401 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 4.554 1.950 -1.469 0.00 0.00 +0.156 C ATOM 42 C LIG 1 4.990 3.265 -2.102 0.00 0.00 +0.038 C BRANCH 41 45 ATOM 43 N LIG 1 6.622 1.375 -0.287 0.00 0.00 -0.308 N ATOM 44 H LIG 1 6.964 1.103 -1.204 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 5.300 1.726 -0.138 0.00 0.00 +0.233 C ATOM 46 O LIG 1 4.767 1.896 0.960 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 7.463 0.946 0.828 0.00 0.00 +0.102 C BRANCH 47 48 ATOM 48 C LIG 1 8.944 1.253 0.506 0.00 0.00 +0.145 C BRANCH 48 49 ATOM 49 O LIG 1 9.232 0.802 -0.826 0.00 0.00 -0.389 OA ATOM 50 H LIG 1 10.203 0.863 -0.937 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 9.214 2.760 0.585 0.00 0.00 +0.153 C BRANCH 51 52 ATOM 52 C LIG 1 10.695 3.027 0.527 0.00 0.00 +0.309 C ATOM 53 O LIG 1 11.526 2.225 0.121 0.00 0.00 -0.251 OA BRANCH 52 55 ATOM 54 C LIG 1 12.340 4.647 0.921 0.00 0.00 +0.280 C ATOM 55 O LIG 1 10.957 4.292 0.954 0.00 0.00 -0.468 OA ENDBRANCH 52 55 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 56 ATOM 56 C LIG 1 7.170 -0.532 1.189 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 7.467 -1.591 0.103 0.00 0.00 -0.015 C ATOM 58 C LIG 1 6.415 -2.708 0.160 0.00 0.00 +0.007 C ATOM 59 C LIG 1 8.853 -2.219 0.279 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 47 56 ENDBRANCH 43 47 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 60 ATOM 60 C LIG 1 -0.920 -1.441 1.948 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.092 -1.661 3.089 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.312 -2.893 3.904 0.00 0.00 +0.007 C ATOM 63 C LIG 1 0.207 -0.446 4.011 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 26