REMARK Name = BDB041208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 -0.738 0.740 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.213 -1.054 1.548 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.206 -1.777 1.824 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.689 -0.724 1.065 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.472 0.255 0.572 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.792 0.190 0.835 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.377 -0.766 1.578 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.565 -1.732 2.050 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.635 1.282 0.315 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.892 1.047 -0.305 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.647 2.167 -0.717 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.179 3.473 -0.567 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.937 3.697 0.006 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.176 2.613 0.442 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -6.453 -0.347 -0.530 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -5.729 -1.309 -1.446 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -7.046 -0.737 -1.867 0.00 0.00 +0.009 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.900 -3.868 2.906 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.332 -2.717 2.293 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.192 0.496 0.167 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.692 0.383 0.003 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.561 1.179 0.761 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.947 1.063 0.608 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.489 0.154 -0.309 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.622 -0.659 -1.048 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.237 -0.542 -0.899 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.935 0.012 -0.487 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.813 1.037 -0.770 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.483 2.421 -1.011 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.074 0.511 -0.856 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.930 -0.850 -0.654 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.589 -1.135 -0.444 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.988 -1.915 -0.654 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.221 -1.402 -0.927 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.093 -2.542 0.547 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.759 -2.876 -1.588 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8