REMARK Name = BDB055229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 1.092 0.211 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.905 0.380 -0.279 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.091 1.386 -0.309 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.681 0.000 0.220 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.479 -1.129 0.677 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.059 -0.517 -0.313 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.849 -0.294 -1.626 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.607 1.049 -1.758 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.603 1.526 -3.219 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.229 2.915 -3.377 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.306 3.220 -2.336 0.00 0.00 +0.000 C ATOM 12 C LIG 1 7.022 1.954 -1.891 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.060 0.956 -1.239 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.922 -0.449 0.975 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 5.005 -1.385 0.849 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 4.626 -2.252 1.106 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.149 -0.772 2.280 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.607 -2.095 2.174 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 1.766 -2.008 1.670 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.077 -0.729 3.509 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 4.364 -0.478 5.992 0.00 0.00 +0.007 C ATOM 22 C LIG 1 3.339 -0.601 4.860 0.00 0.00 -0.015 C ATOM 23 C LIG 1 2.394 -1.766 5.148 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.685 0.387 0.433 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.708 -0.204 1.258 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.437 -0.043 -0.644 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.222 0.327 -1.798 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.535 -1.066 -0.289 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.535 -1.035 -1.347 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.229 -1.199 -2.298 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.648 -0.260 -1.253 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -6.025 0.297 -0.235 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.250 -0.221 -2.460 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.499 0.491 -2.651 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.311 1.998 -2.450 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.608 -0.074 -1.757 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.874 0.229 -4.119 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.892 -2.457 -0.151 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.786 -3.603 0.283 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -3.318 -4.915 0.096 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -4.081 -6.014 0.494 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.322 -5.819 1.095 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.795 -4.525 1.300 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.031 -3.424 0.902 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.169 2.126 1.314 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.735 3.232 0.884 0.00 0.00 +0.061 A ATOM 47 N LIG 1 2.048 2.983 0.550 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 2.558 4.153 0.233 0.00 0.00 +0.196 A ATOM 49 N LIG 1 1.626 5.147 0.328 0.00 0.00 -0.351 N ATOM 50 H LIG 1 1.780 6.127 0.133 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.457 4.574 0.745 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19