REMARK Name = BDB027494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.068 0.265 -0.452 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.326 0.229 -0.637 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.116 1.308 -0.185 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.526 2.398 0.448 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.809 2.440 0.649 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -1.554 1.398 0.204 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.288 3.560 0.954 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.806 4.306 2.049 0.00 0.00 +0.051 A ATOM 9 C LIG 1 1.511 5.404 2.537 0.00 0.00 +0.159 A ATOM 10 F LIG 1 1.024 6.088 3.582 0.00 0.00 -0.202 F ATOM 11 C LIG 1 2.706 5.789 1.948 0.00 0.00 +0.158 A ATOM 12 F LIG 1 3.383 6.846 2.416 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.208 5.083 0.863 0.00 0.00 +0.042 A ATOM 14 C LIG 1 2.502 3.978 0.370 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 15 C LIG 1 -3.022 -1.235 -0.042 0.00 0.00 +0.176 C ATOM 16 N LIG 1 -1.884 -0.775 -0.932 0.00 0.00 -0.316 N ATOM 17 C LIG 1 -2.190 -0.651 -2.376 0.00 0.00 +0.106 C ATOM 18 C LIG 1 -3.480 0.109 -2.634 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -4.645 -0.567 -1.927 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -4.406 -0.607 -0.416 0.00 0.00 +0.080 C BRANCH 15 24 ATOM 21 N LIG 1 -2.280 -3.476 -0.836 0.00 0.00 -0.328 N ATOM 22 H LIG 1 -1.492 -2.985 -1.234 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -2.196 -4.470 -0.667 0.00 0.00 +0.145 HD ATOM 24 C LIG 1 -3.062 -2.784 0.048 0.00 0.00 +0.232 C ATOM 25 O LIG 1 -3.712 -3.400 0.890 0.00 0.00 -0.274 OA ENDBRANCH 15 24 BRANCH 20 26 ATOM 26 N LIG 1 -5.590 -1.211 0.200 0.00 0.00 -0.325 NA ATOM 27 H LIG 1 -6.350 -0.537 0.272 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 -5.389 -1.548 1.144 0.00 0.00 +0.119 HD ENDBRANCH 20 26 ENDBRANCH 1 16 BRANCH 2 29 ATOM 29 C LIG 1 1.032 -0.953 -1.259 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 1.779 -1.704 -0.267 0.00 0.00 -0.310 N ATOM 31 C LIG 1 3.140 -1.741 -0.143 0.00 0.00 +0.166 A ATOM 32 C LIG 1 3.375 -2.611 0.910 0.00 0.00 +0.147 A ATOM 33 C LIG 1 4.719 -2.830 1.257 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.681 -2.207 0.538 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 5.302 -1.381 -0.460 0.00 0.00 +0.225 A ATOM 36 N LIG 1 2.188 -3.110 1.408 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 4.053 -1.081 -0.875 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 1.250 -2.532 0.687 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 5.110 -3.671 2.290 0.00 0.00 -0.341 N ATOM 40 H LIG 1 4.399 -4.341 2.561 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 6.059 -4.002 2.182 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7