REMARK Name = BDB034545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.690 -0.183 0.426 0.00 0.00 +0.077 C ATOM 2 N LIG 1 -2.582 0.765 -0.276 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -3.135 0.112 -1.470 0.00 0.00 +0.125 C ATOM 4 C LIG 1 -2.862 -1.407 -1.287 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -1.504 -1.325 -0.583 0.00 0.00 +0.043 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.243 1.784 0.396 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -3.125 1.893 1.694 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -3.789 2.896 2.330 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -3.693 2.930 3.339 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -4.598 3.829 1.739 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -5.183 4.686 2.390 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -4.708 3.740 0.280 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.060 2.766 -0.371 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -5.541 4.780 -0.354 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -5.076 6.036 -0.141 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.575 4.625 -1.710 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -6.835 4.742 0.050 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 4 18 ATOM 18 N LIG 1 -3.837 -2.155 -0.459 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -3.573 -3.615 -0.438 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -4.534 -4.430 -1.320 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -5.912 -4.267 -0.966 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -6.184 -3.010 -0.336 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -5.246 -1.895 -0.823 0.00 0.00 +0.113 C ENDBRANCH 4 18 BRANCH 1 24 ATOM 24 C LIG 1 -0.367 0.499 0.811 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 0.596 -0.419 1.564 0.00 0.00 +0.098 C BRANCH 25 27 ATOM 26 O LIG 1 1.365 -2.369 0.437 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 1.538 -1.165 0.637 0.00 0.00 +0.216 C ATOM 28 N LIG 1 2.547 -0.449 0.004 0.00 0.00 -0.298 N ATOM 29 C LIG 1 3.515 -1.230 -0.789 0.00 0.00 +0.126 C ATOM 30 C LIG 1 4.247 -0.386 -1.849 0.00 0.00 +0.127 C ATOM 31 N LIG 1 4.807 0.837 -1.252 0.00 0.00 -0.297 N ATOM 32 C LIG 1 3.786 1.660 -0.590 0.00 0.00 +0.127 C ATOM 33 C LIG 1 3.042 0.854 0.495 0.00 0.00 +0.126 C BRANCH 31 34 ATOM 34 C LIG 1 5.985 0.658 -0.531 0.00 0.00 +0.218 A ATOM 35 N LIG 1 6.307 1.545 0.425 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 7.468 1.370 1.091 0.00 0.00 +0.128 A ATOM 37 C LIG 1 8.335 0.337 0.846 0.00 0.00 +0.091 A ATOM 38 C LIG 1 7.924 -0.533 -0.131 0.00 0.00 +0.128 A ATOM 39 N LIG 1 6.773 -0.392 -0.820 0.00 0.00 -0.222 NA BRANCH 37 40 ATOM 40 C LIG 1 9.594 0.151 1.606 0.00 0.00 +0.420 C ATOM 41 F LIG 1 9.413 -0.590 2.733 0.00 0.00 -0.166 F ATOM 42 F LIG 1 10.562 -0.486 0.892 0.00 0.00 -0.166 F ATOM 43 F LIG 1 10.147 1.325 2.017 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8