REMARK Name = BDB017928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.315 1.352 1.190 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.044 1.912 0.938 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.001 1.073 0.581 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.390 1.410 0.259 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.055 0.224 -0.009 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.156 -0.930 0.059 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.838 2.542 0.257 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.142 -0.303 0.480 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.366 -0.873 0.736 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.536 -2.198 0.655 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.444 -0.059 1.092 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.013 -1.638 -1.302 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.463 -0.973 -2.417 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.351 -1.610 -3.655 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.782 -2.924 -3.800 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.650 -3.703 -5.327 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.324 -3.607 -2.718 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.439 -2.970 -1.480 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.490 2.255 1.597 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.695 1.816 0.779 0.00 0.00 +0.095 A ATOM 21 N LIG 1 4.857 2.355 -0.493 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.960 1.827 -0.968 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.545 0.999 -0.057 0.00 0.00 -0.339 N ATOM 24 C LIG 1 7.781 0.281 -0.239 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.767 0.990 1.066 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.741 1.039 3.911 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.712 2.342 3.121 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.172 3.609 1.195 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 3.653 3.720 0.345 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.585 -1.881 1.044 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.189 -1.454 2.254 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -1.292 -0.764 3.272 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -1.859 -1.023 4.567 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -2.790 -2.108 4.437 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -2.610 -2.676 3.047 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.448 0.131 -0.476 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 -3.581 0.287 -1.989 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -4.164 -0.746 -2.745 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.276 -0.644 -4.134 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -3.817 0.498 -4.792 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -3.252 1.541 -4.053 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -3.137 1.437 -2.662 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -3.931 0.604 -6.217 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -4.029 0.692 -7.370 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -4.406 1.099 0.266 0.00 0.00 +0.183 C BRANCH 45 46 ATOM 46 O LIG 1 -5.738 0.575 0.277 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -6.312 1.298 0.571 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 5 36 TORSDOF 12