REMARK Name = BDB043791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.324 1.324 1.547 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.445 2.143 0.858 0.00 0.00 +0.011 C BRANCH 2 3 ATOM 3 C LIG 1 1.028 3.282 -0.106 0.00 0.00 -0.011 C ATOM 4 C LIG 1 0.053 4.304 0.502 0.00 0.00 +0.003 C ATOM 5 C LIG 1 0.708 5.197 1.552 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.926 5.917 0.982 0.00 0.00 +0.000 C ATOM 7 C LIG 1 2.929 4.942 0.376 0.00 0.00 +0.000 C ATOM 8 C LIG 1 2.277 4.011 -0.645 0.00 0.00 +0.003 C ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 0.913 0.437 2.673 0.00 0.00 +0.083 C BRANCH 9 10 ATOM 10 C LIG 1 2.175 -0.345 2.344 0.00 0.00 +0.154 C ATOM 11 O LIG 1 3.287 0.152 2.556 0.00 0.00 -0.295 OA BRANCH 10 12 ATOM 12 C LIG 1 2.050 -1.748 1.739 0.00 0.00 +0.150 C BRANCH 12 13 ATOM 13 N LIG 1 2.840 -1.703 0.512 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.507 -0.944 0.384 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 2.598 -2.518 -0.566 0.00 0.00 +0.251 C ATOM 16 O LIG 1 1.792 -3.445 -0.534 0.00 0.00 -0.272 OA BRANCH 15 17 ATOM 17 C LIG 1 3.441 -2.202 -1.802 0.00 0.00 +0.324 C BRANCH 17 18 ATOM 18 O LIG 1 4.172 -0.991 -1.619 0.00 0.00 -0.483 OA BRANCH 18 19 ATOM 19 C LIG 1 4.862 -0.516 -2.698 0.00 0.00 +0.121 A ATOM 20 C LIG 1 5.136 -1.221 -3.870 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.863 -0.615 -4.899 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.318 0.694 -4.761 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.054 1.398 -3.590 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.331 0.792 -2.562 0.00 0.00 +0.045 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 2.621 -2.801 2.687 0.00 0.00 +0.150 C BRANCH 25 26 ATOM 26 C LIG 1 1.712 -3.030 3.857 0.00 0.00 +0.307 C ATOM 27 O LIG 1 0.664 -2.458 4.098 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 2.195 -3.966 4.699 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 1.532 -4.029 5.417 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 -0.587 0.484 0.620 0.00 0.00 +0.187 C BRANCH 30 31 ATOM 31 O LIG 1 0.193 -0.313 -0.234 0.00 0.00 -0.377 OA ATOM 32 H LIG 1 -0.433 -0.823 -0.787 0.00 0.00 +0.211 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 N LIG 1 -1.440 1.309 -0.210 0.00 0.00 -0.280 NA ATOM 34 H LIG 1 -1.060 1.245 -1.156 0.00 0.00 +0.125 HD BRANCH 33 35 ATOM 35 C LIG 1 -2.854 0.864 -0.234 0.00 0.00 +0.145 C BRANCH 35 38 ATOM 36 N LIG 1 -3.942 -1.337 -0.102 0.00 0.00 -0.314 N ATOM 37 H LIG 1 -4.628 -0.850 0.463 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.952 -0.604 -0.719 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -2.166 -1.080 -1.537 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -4.203 -2.720 -0.450 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 -4.833 -3.492 0.721 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.832 -3.631 1.873 0.00 0.00 +0.009 C BRANCH 41 44 ATOM 43 C LIG 1 -6.138 -5.627 1.266 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -5.329 -4.864 0.226 0.00 0.00 +0.001 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 45 ATOM 45 C LIG 1 -3.714 1.829 -1.093 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -3.325 1.861 -2.577 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -5.212 1.535 -0.963 0.00 0.00 +0.009 C ENDBRANCH 35 45 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 21