REMARK Name = BDB021792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.370 1.549 -0.551 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.288 0.692 -0.296 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.928 1.338 -0.217 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.874 2.309 0.050 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.440 -0.516 -0.137 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -5.033 -0.620 -0.325 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -4.490 -0.415 -1.673 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -3.033 0.063 -1.693 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.745 1.006 -0.521 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -3.125 0.376 0.834 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.993 -0.874 0.672 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -6.185 -1.543 -0.235 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -7.329 -1.058 -1.137 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.830 -3.029 -0.492 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -7.590 -4.044 1.062 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.987 -4.024 -0.335 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 2.205 0.751 -0.128 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.272 1.585 0.221 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.573 1.078 0.316 0.00 0.00 +0.010 A ATOM 20 C LIG 1 4.842 -0.274 0.059 0.00 0.00 -0.018 A ATOM 21 C LIG 1 3.765 -1.098 -0.300 0.00 0.00 +0.010 A ATOM 22 C LIG 1 2.463 -0.592 -0.397 0.00 0.00 +0.024 A BRANCH 20 23 ATOM 23 C LIG 1 6.209 -0.811 0.163 0.00 0.00 -0.017 A ATOM 24 C LIG 1 6.489 -1.920 0.979 0.00 0.00 +0.021 A ATOM 25 C LIG 1 7.790 -2.437 1.097 0.00 0.00 +0.056 A ATOM 26 C LIG 1 8.826 -1.838 0.365 0.00 0.00 +0.024 A ATOM 27 C LIG 1 8.578 -0.735 -0.466 0.00 0.00 +0.056 A ATOM 28 C LIG 1 7.270 -0.229 -0.549 0.00 0.00 +0.021 A BRANCH 25 29 ATOM 29 C LIG 1 8.059 -3.639 1.970 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.211 -3.733 3.032 0.00 0.00 -0.166 F ATOM 31 F LIG 1 9.315 -3.641 2.497 0.00 0.00 -0.166 F ATOM 32 F LIG 1 7.938 -4.809 1.287 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 27 33 ATOM 33 C LIG 1 9.699 -0.077 -1.234 0.00 0.00 +0.417 C ATOM 34 F LIG 1 10.251 0.963 -0.549 0.00 0.00 -0.166 F ATOM 35 F LIG 1 9.299 0.433 -2.431 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.725 -0.927 -1.516 0.00 0.00 -0.166 F ENDBRANCH 27 33 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 37 ATOM 37 C LIG 1 -1.193 2.835 -1.236 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -0.865 3.985 -0.308 0.00 0.00 -0.030 A ATOM 39 C LIG 1 0.030 4.981 -0.729 0.00 0.00 +0.005 A ATOM 40 C LIG 1 0.341 6.057 0.104 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.245 6.155 1.364 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.147 5.183 1.788 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.461 4.107 0.956 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10