REMARK Name = BDB062665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.397 1.044 0.402 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.868 -0.157 -0.418 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.674 -0.257 -0.080 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.594 0.262 1.416 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.305 1.429 1.325 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.724 1.617 2.241 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.320 -0.142 -1.871 0.00 0.00 -0.005 A ATOM 8 C LIG 1 1.894 -1.298 -2.428 0.00 0.00 +0.145 A ATOM 9 F LIG 1 2.024 -2.395 -1.665 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.343 -1.323 -3.749 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 3.057 -2.745 -4.406 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 2.228 -0.186 -4.544 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.667 0.974 -4.011 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.220 0.997 -2.686 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.128 -1.732 -0.240 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.351 -2.291 -1.514 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.190 -1.551 -2.619 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.743 -3.615 -1.697 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -1.926 -4.429 -0.591 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -2.412 -6.065 -0.797 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -1.716 -3.923 0.686 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.320 -2.590 0.859 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.740 0.354 0.395 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.625 0.435 -0.612 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.667 0.665 1.206 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.668 0.673 2.436 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.925 -0.369 -0.287 0.00 0.00 +0.142 A ATOM 28 C LIG 1 5.025 -0.092 0.767 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.425 -0.289 2.091 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.717 -0.739 2.376 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.616 -0.980 1.332 0.00 0.00 +0.062 A ATOM 32 C LIG 1 7.218 -0.811 0.001 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 6.204 -0.667 -2.637 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.430 -0.159 -1.554 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.995 -1.452 1.594 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.557 -2.270 0.888 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.576 -0.846 2.650 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.075 -0.099 3.026 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.550 0.718 -0.957 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -3.002 0.586 -0.745 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.305 -0.346 -1.028 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.748 1.571 -1.541 0.00 0.00 +0.117 C BRANCH 42 43 ATOM 43 C LIG 1 -5.242 1.515 -1.282 0.00 0.00 -0.020 A ATOM 44 C LIG 1 -6.188 1.858 -2.271 0.00 0.00 +0.063 A ATOM 45 C LIG 1 -7.564 1.751 -2.005 0.00 0.00 +0.015 A ATOM 46 C LIG 1 -8.014 1.356 -0.747 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.094 1.069 0.255 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.725 1.153 -0.008 0.00 0.00 +0.006 A BRANCH 44 49 ATOM 49 C LIG 1 -5.833 2.345 -3.625 0.00 0.00 +0.337 C ATOM 50 O LIG 1 -6.447 2.113 -4.650 0.00 0.00 -0.245 OA BRANCH 49 51 ATOM 51 O LIG 1 -4.786 3.187 -3.616 0.00 0.00 -0.477 OA ATOM 52 H LIG 1 -4.721 3.485 -4.548 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 44 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 53 ATOM 53 C LIG 1 -1.935 0.626 2.088 0.00 0.00 +0.025 C BRANCH 53 54 ATOM 54 C LIG 1 -1.986 0.766 3.641 0.00 0.00 -0.036 C ATOM 55 C LIG 1 -3.439 1.124 4.024 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -1.069 1.876 4.175 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -1.623 -0.559 4.333 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 15