REMARK Name = BDB051227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.285 1.236 -1.342 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -2.438 1.786 -0.804 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -3.417 0.789 -0.825 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -4.716 1.109 -0.372 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -4.990 2.390 0.117 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.988 3.351 0.174 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -2.818 -0.396 -1.363 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -2.706 3.078 -0.312 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -1.507 -0.080 -1.703 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -0.453 -0.943 -2.314 0.00 0.00 +0.064 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.444 -1.701 -1.568 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -3.363 -2.304 -2.635 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.197 -2.327 -0.443 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -3.887 -2.061 0.898 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.610 -2.681 1.922 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.633 -3.574 1.607 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.520 -4.335 2.869 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.938 -3.859 0.277 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.217 -3.240 -0.748 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 C LIG 1 -0.035 1.970 -1.549 0.00 0.00 +0.157 C BRANCH 20 23 ATOM 21 C LIG 1 3.234 0.801 0.045 0.00 0.00 +0.122 A ATOM 22 C LIG 1 2.249 1.108 -0.899 0.00 0.00 +0.051 A ATOM 23 C LIG 1 1.010 1.643 -0.509 0.00 0.00 -0.024 A ATOM 24 C LIG 1 0.789 1.893 0.851 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.775 1.602 1.794 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.997 1.059 1.394 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 4.396 0.305 -0.481 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.245 -0.466 0.390 0.00 0.00 +0.281 C BRANCH 28 29 ATOM 29 C LIG 1 6.272 0.459 1.050 0.00 0.00 +0.346 C ATOM 30 O LIG 1 6.919 0.173 2.046 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 6.413 1.645 0.408 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 5.774 1.705 -0.336 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 5.955 -1.492 -0.504 0.00 0.00 +0.056 C BRANCH 33 35 ATOM 34 C LIG 1 6.032 -3.405 1.184 0.00 0.00 +0.004 C ATOM 35 C LIG 1 6.817 -2.525 0.225 0.00 0.00 +0.001 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 36 ATOM 36 O LIG 1 -4.351 4.582 0.650 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.531 5.033 1.722 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -2.327 5.454 1.273 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -4.142 6.080 2.320 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -3.349 4.067 2.651 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 12