REMARK Name = BDB017895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.646 -0.519 -0.810 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.491 -0.992 -1.467 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.253 -0.695 -0.923 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.079 -1.049 -1.425 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.006 -0.525 -0.543 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.374 0.173 0.573 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.276 -1.681 -2.444 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.099 0.034 0.252 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.214 0.499 0.928 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.478 0.211 0.399 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.724 -0.461 1.931 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.313 -1.771 2.250 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.673 -2.368 3.463 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.449 -1.663 4.376 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.912 -2.405 5.857 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.862 -0.364 4.093 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.505 0.229 2.878 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.062 -0.851 -1.338 0.00 0.00 +0.164 C ATOM 19 C LIG 1 4.649 -1.927 -0.414 0.00 0.00 +0.056 C BRANCH 18 22 ATOM 20 C LIG 1 6.688 -0.777 -2.889 0.00 0.00 +0.131 C ATOM 21 N LIG 1 6.312 0.256 -1.935 0.00 0.00 -0.305 N ATOM 22 C LIG 1 5.023 0.402 -1.404 0.00 0.00 +0.251 C ATOM 23 O LIG 1 4.660 1.509 -0.984 0.00 0.00 -0.272 OA ATOM 24 C LIG 1 7.134 1.450 -1.976 0.00 0.00 +0.131 C ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 O LIG 1 3.932 -1.406 -2.654 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 3.566 -0.693 -3.208 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.725 1.561 0.592 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.714 2.265 -0.645 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -1.553 3.760 -0.415 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -1.673 4.359 0.978 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -0.323 4.212 0.348 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -2.002 4.599 -1.587 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -3.424 4.654 -1.594 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -3.678 5.085 -0.757 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -3.440 -0.704 -0.684 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -3.969 -1.938 0.009 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -4.842 -1.821 1.101 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.306 -2.959 1.766 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.905 -4.221 1.339 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -5.462 -5.619 2.170 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.058 -4.358 0.244 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.599 -3.220 -0.425 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11