REMARK Name = BDB030586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.234 -0.185 0.751 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.962 -0.529 0.298 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.781 -1.299 -0.790 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.147 -0.013 0.964 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -0.011 0.791 2.030 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.244 1.082 2.395 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.368 0.646 1.806 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.441 -0.402 0.531 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -1.453 -0.327 -0.486 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.542 0.330 1.185 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -3.902 -0.271 0.734 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.022 0.206 1.691 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -6.387 0.142 0.993 0.00 0.00 +0.119 C ATOM 14 N LIG 1 -6.490 0.999 -0.205 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -5.181 1.264 -0.832 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -4.244 0.060 -0.732 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 -5.036 -0.607 2.868 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -4.806 -1.507 2.553 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -3.804 -1.715 0.848 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -2.851 -1.914 0.722 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 -7.189 2.272 0.114 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -7.582 3.012 -1.166 0.00 0.00 +0.225 C ATOM 23 O LIG 1 -7.415 4.213 -1.339 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 -8.184 2.228 -2.113 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.343 2.644 -3.020 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.011 1.230 -2.061 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 3.401 -0.666 0.114 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 3.611 -2.836 1.355 0.00 0.00 +0.024 C ATOM 29 C LIG 1 3.481 -2.137 0.007 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 4.630 0.037 0.527 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 5.740 -0.147 -0.482 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.980 -0.654 -0.090 0.00 0.00 +0.129 A ATOM 33 F LIG 1 7.190 -1.001 1.187 0.00 0.00 -0.205 F ATOM 34 C LIG 1 8.020 -0.814 -1.003 0.00 0.00 +0.051 A ATOM 35 C LIG 1 7.837 -0.466 -2.349 0.00 0.00 +0.058 A ATOM 36 C LIG 1 6.598 0.059 -2.749 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.561 0.216 -1.826 0.00 0.00 +0.008 A BRANCH 35 38 ATOM 38 C LIG 1 8.967 -0.616 -3.337 0.00 0.00 +0.418 C ATOM 39 F LIG 1 9.781 -1.672 -3.057 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.539 -0.806 -4.615 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.773 0.480 -3.370 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12