REMARK Name = BDB044937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.551 0.047 -1.169 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.538 -0.799 -0.046 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -3.476 -0.598 0.982 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -4.445 0.409 0.893 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.440 1.243 -0.229 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.503 1.065 -1.251 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.578 -0.189 -2.104 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.655 0.525 -3.337 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -0.710 -1.444 -4.621 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -0.546 0.026 -4.261 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -1.521 -1.907 0.089 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.215 -1.381 0.411 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.037 -0.523 -0.061 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 0.798 -2.230 0.799 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.631 -3.426 1.014 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.155 -1.626 0.909 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.270 -2.455 0.786 0.00 0.00 +0.015 A ATOM 18 C LIG 1 4.564 -1.923 0.882 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.791 -0.555 1.095 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.648 0.249 1.252 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.348 -0.268 1.160 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 6.064 -0.000 1.205 0.00 0.00 -0.324 N ATOM 23 C LIG 1 7.260 -0.849 1.415 0.00 0.00 +0.074 C ATOM 24 C LIG 1 8.270 -0.038 2.251 0.00 0.00 +0.026 C ATOM 25 C LIG 1 8.641 1.258 1.512 0.00 0.00 -0.007 C ATOM 26 C LIG 1 9.253 0.909 0.144 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.254 0.094 -0.696 0.00 0.00 -0.007 C ATOM 28 C LIG 1 6.966 0.911 -0.896 0.00 0.00 +0.026 C ATOM 29 C LIG 1 7.356 2.075 1.302 0.00 0.00 +0.026 C ATOM 30 C LIG 1 7.891 -1.199 0.055 0.00 0.00 +0.026 C ATOM 31 C LIG 1 6.349 1.259 0.471 0.00 0.00 +0.074 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 -5.466 0.609 1.990 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 -6.635 -0.397 2.022 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 -6.139 -1.748 2.493 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -5.568 -1.956 3.553 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.360 -2.768 1.647 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -5.967 -3.546 2.097 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -7.449 -0.484 0.716 0.00 0.00 +0.050 C BRANCH 38 39 ATOM 39 C LIG 1 -8.125 0.799 0.282 0.00 0.00 -0.047 A ATOM 40 C LIG 1 -8.964 1.514 1.149 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -9.592 2.686 0.723 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.401 3.150 -0.577 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.588 2.438 -1.455 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.960 1.266 -1.030 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13