REMARK Name = BDB047447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.896 -0.438 0.027 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.206 0.300 -0.434 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.364 -0.418 -0.120 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.624 0.127 -0.452 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -2.691 1.376 -1.069 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.541 2.090 -1.373 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.938 -1.604 0.528 0.00 0.00 +0.168 A ATOM 8 C LIG 1 -0.287 1.574 -1.042 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.443 -1.613 0.633 0.00 0.00 +0.175 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.920 0.951 -0.219 0.00 0.00 -0.042 A ATOM 11 C LIG 1 4.404 0.417 0.973 0.00 0.00 +0.006 A ATOM 12 C LIG 1 3.085 -0.049 1.058 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.248 0.012 -0.057 0.00 0.00 +0.048 A ATOM 14 C LIG 1 2.738 0.535 -1.255 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.056 0.997 -1.330 0.00 0.00 +0.006 A BRANCH 10 17 ATOM 16 C LIG 1 7.116 0.639 -1.413 0.00 0.00 +0.015 C ATOM 17 C LIG 1 6.367 1.462 -0.343 0.00 0.00 -0.013 C ATOM 18 C LIG 1 6.359 2.949 -0.758 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.181 1.358 0.967 0.00 0.00 +0.015 C ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 C LIG 1 1.291 -2.672 1.142 0.00 0.00 +0.358 C ATOM 21 O LIG 1 2.446 -2.897 0.816 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 0.669 -3.444 2.068 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 -0.267 -3.206 2.208 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 5 24 ATOM 24 O LIG 1 -3.922 1.884 -1.400 0.00 0.00 -0.440 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.508 2.804 -0.625 0.00 0.00 +0.200 A ATOM 26 N LIG 1 -4.005 3.226 0.588 0.00 0.00 -0.331 N ATOM 27 H LIG 1 -3.149 2.888 1.006 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 -4.838 4.166 1.137 0.00 0.00 +0.106 A ATOM 29 C LIG 1 -5.891 4.347 0.272 0.00 0.00 +0.062 A ATOM 30 CL LIG 1 -7.207 5.397 0.469 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -5.688 3.491 -0.833 0.00 0.00 +0.087 A ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 32 ATOM 32 O LIG 1 -1.696 -2.608 1.033 0.00 0.00 -0.453 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.778 -3.098 0.343 0.00 0.00 +0.129 A ATOM 34 C LIG 1 -3.934 -3.365 1.077 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -5.071 -3.889 0.442 0.00 0.00 +0.058 A ATOM 36 C LIG 1 -5.014 -4.166 -0.933 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -3.848 -3.918 -1.659 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -2.725 -3.391 -1.021 0.00 0.00 +0.046 A BRANCH 35 39 ATOM 39 C LIG 1 -6.318 -4.186 1.239 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -6.534 -3.285 2.238 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -7.452 -4.185 0.485 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.267 -5.406 1.840 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 9