REMARK Name = BDB052784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.801 -0.064 -2.870 0.00 0.00 +0.033 C ATOM 2 C LIG 1 0.627 -0.863 -2.261 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -0.469 -1.189 -3.286 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -0.001 -1.118 -4.677 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -0.651 -1.626 -5.278 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.338 -1.685 -4.810 0.00 0.00 +0.081 C ATOM 7 C LIG 1 2.381 -0.833 -4.080 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.982 1.203 -0.193 0.00 0.00 +0.121 A ATOM 9 C LIG 1 4.656 1.940 -1.329 0.00 0.00 +0.046 A ATOM 10 C LIG 1 3.633 1.520 -2.182 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.917 0.343 -1.919 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.279 -0.413 -0.797 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.299 0.017 0.063 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 5.996 1.726 0.558 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.133 1.284 1.911 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 7.161 0.158 2.028 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 8.468 0.694 1.755 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 12.640 -2.466 3.986 0.00 0.00 +0.044 C ATOM 19 C LIG 1 11.533 -1.635 3.408 0.00 0.00 -0.047 A ATOM 20 C LIG 1 10.972 -0.577 4.133 0.00 0.00 +0.027 A ATOM 21 C LIG 1 9.942 0.194 3.582 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 9.300 1.489 4.527 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 9.449 -0.094 2.303 0.00 0.00 +0.157 A ATOM 24 C LIG 1 10.023 -1.136 1.566 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 9.499 -1.512 -0.036 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 11.054 -1.905 2.119 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 0.036 -0.325 -0.954 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -0.321 1.014 -0.812 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -0.110 -1.149 -0.041 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -0.431 1.647 0.504 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.300 1.091 1.599 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.195 1.131 1.771 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -0.597 1.926 -1.942 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -1.986 2.539 -1.907 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -2.228 3.868 -2.287 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -0.962 4.921 -2.810 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -3.524 4.392 -2.258 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -4.599 3.596 -1.867 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -4.392 2.259 -1.515 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -3.090 1.740 -1.545 0.00 0.00 +0.010 A BRANCH 39 41 ATOM 41 C LIG 1 -5.546 1.396 -1.069 0.00 0.00 +0.054 C BRANCH 41 42 ATOM 42 C LIG 1 -5.757 1.475 0.444 0.00 0.00 +0.109 C BRANCH 42 43 ATOM 43 N LIG 1 -6.836 0.623 0.892 0.00 0.00 -0.313 N ATOM 44 H LIG 1 -6.650 -0.326 1.209 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -8.163 0.960 0.748 0.00 0.00 +0.239 C ATOM 46 O LIG 1 -8.547 2.023 0.270 0.00 0.00 -0.273 OA BRANCH 45 47 ATOM 47 C LIG 1 -9.131 -0.113 1.256 0.00 0.00 +0.256 C BRANCH 47 48 ATOM 48 O LIG 1 -8.438 -1.311 1.609 0.00 0.00 -0.365 OA BRANCH 48 49 ATOM 49 C LIG 1 -9.247 -2.446 1.955 0.00 0.00 +0.062 C ATOM 50 C LIG 1 -10.228 -2.134 3.092 0.00 0.00 +0.041 C ATOM 51 C LIG 1 -8.253 -3.512 2.439 0.00 0.00 +0.041 C ATOM 52 C LIG 1 -9.988 -2.986 0.726 0.00 0.00 +0.041 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 16