REMARK Name = BDB010282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.253 -0.866 -0.882 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.882 -0.809 -0.642 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.011 -1.512 -1.459 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.282 -1.370 -1.060 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.252 -0.554 -0.035 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.389 -2.250 -2.512 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.712 -2.217 -2.710 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.047 -0.154 0.238 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.635 -1.573 -1.960 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 3.188 -0.241 -0.069 0.00 0.00 -0.324 N ATOM 11 H LIG 1 3.001 -0.456 0.905 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 4.994 0.382 -1.665 0.00 0.00 +0.028 C ATOM 13 C LIG 1 4.630 -0.315 -0.355 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 5.204 -1.731 -0.297 0.00 0.00 +0.009 C ATOM 15 C LIG 1 5.068 -2.481 1.059 0.00 0.00 +0.005 C ATOM 16 C LIG 1 6.459 -3.085 0.783 0.00 0.00 +0.001 C ATOM 17 C LIG 1 6.742 -1.848 -0.093 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 18 ATOM 18 C LIG 1 2.260 -2.989 -3.882 0.00 0.00 +0.375 C ATOM 19 O LIG 1 3.433 -3.089 -4.205 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 1.307 -3.612 -4.613 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 1.805 -4.056 -5.328 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 7 18 BRANCH 5 22 ATOM 22 N LIG 1 -2.306 -0.091 0.697 0.00 0.00 -0.294 N BRANCH 22 23 ATOM 23 C LIG 1 -3.462 0.496 -0.056 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -3.053 1.282 -1.312 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 -4.606 -0.470 -0.354 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -4.484 -1.507 -1.292 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.548 -2.376 -1.546 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.755 -2.220 -0.871 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.901 -1.194 0.058 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.837 -0.326 0.313 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -2.659 -0.961 1.839 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 -3.219 -0.158 2.984 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -3.304 -0.778 4.357 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -2.342 0.348 4.104 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 5 22 BRANCH 8 35 ATOM 35 C LIG 1 0.420 0.822 1.247 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.264 2.246 0.771 0.00 0.00 -0.028 A ATOM 37 C LIG 1 1.146 2.796 -0.170 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.992 4.115 -0.603 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.042 4.916 -0.099 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.925 4.366 0.841 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.772 3.047 1.273 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -0.228 6.337 -0.572 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -0.470 7.203 0.452 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.854 6.837 -1.232 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.281 6.466 -1.426 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 13