REMARK Name = BDB064768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.205 -1.141 -1.181 0.00 0.00 -0.304 NA ATOM 2 H LIG 1 0.709 -1.017 -0.297 0.00 0.00 +0.123 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.073 -1.808 -0.848 0.00 0.00 +0.137 C ATOM 4 C LIG 1 -0.807 -3.292 -0.616 0.00 0.00 +0.034 C BRANCH 3 7 ATOM 5 N LIG 1 -3.054 -1.374 0.544 0.00 0.00 -0.304 N ATOM 6 H LIG 1 -3.441 -2.167 0.042 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -1.687 -1.204 0.432 0.00 0.00 +0.230 C ATOM 8 O LIG 1 -1.018 -0.634 1.293 0.00 0.00 -0.274 OA BRANCH 5 9 ATOM 9 C LIG 1 -3.722 -1.043 1.802 0.00 0.00 +0.142 C BRANCH 9 10 ATOM 10 C LIG 1 -3.606 -2.269 2.712 0.00 0.00 +0.184 C ATOM 11 O LIG 1 -3.609 -3.418 2.257 0.00 0.00 -0.293 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.439 -1.996 4.185 0.00 0.00 +0.289 C ATOM 13 F LIG 1 -4.089 -0.859 4.566 0.00 0.00 -0.241 F ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 C LIG 1 -5.195 -0.708 1.575 0.00 0.00 +0.041 C BRANCH 14 15 ATOM 15 C LIG 1 -5.369 0.614 0.824 0.00 0.00 +0.123 C BRANCH 15 16 ATOM 16 C LIG 1 -6.827 0.952 0.626 0.00 0.00 +0.307 C ATOM 17 O LIG 1 -7.767 0.234 0.937 0.00 0.00 -0.251 OA BRANCH 16 19 ATOM 18 C LIG 1 -8.280 2.594 -0.195 0.00 0.00 +0.280 C ATOM 19 O LIG 1 -6.934 2.176 0.039 0.00 0.00 -0.468 OA ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 5 9 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.012 0.199 -1.756 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 1.292 0.868 -2.268 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 N LIG 1 2.339 0.785 -1.253 0.00 0.00 -0.277 N ATOM 23 H LIG 1 2.562 -0.120 -0.865 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 3.300 1.734 -1.095 0.00 0.00 +0.401 C ATOM 25 O LIG 1 3.320 2.825 -1.644 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 4.239 1.269 -0.241 0.00 0.00 -0.446 OA BRANCH 26 27 ATOM 27 C LIG 1 5.301 2.194 -0.003 0.00 0.00 +0.269 C BRANCH 27 28 ATOM 28 C LIG 1 6.273 1.549 0.953 0.00 0.00 -0.010 A ATOM 29 C LIG 1 6.010 1.540 2.330 0.00 0.00 +0.007 A ATOM 30 C LIG 1 6.901 0.931 3.216 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.057 0.320 2.734 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.322 0.313 1.366 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.433 0.921 0.478 0.00 0.00 +0.007 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C LIG 1 1.823 0.358 -3.638 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.133 -1.140 -3.680 0.00 0.00 +0.009 C ATOM 36 C LIG 1 0.874 0.722 -4.784 0.00 0.00 +0.009 C ENDBRANCH 21 34 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 16