REMARK Name = BDB005736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 1.992 0.423 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.281 0.843 -0.319 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.317 -0.030 -0.028 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.955 0.576 1.054 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.008 -0.058 1.713 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.369 -1.296 1.217 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.779 -1.879 0.147 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.764 -1.264 -0.514 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.425 1.806 1.321 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.464 -2.082 1.835 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.319 -1.529 2.711 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.402 -0.583 3.037 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.191 -2.488 3.058 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.133 -2.345 3.821 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.851 -3.645 2.410 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.710 -3.331 1.607 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.284 -1.945 -1.704 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.469 -1.414 -2.988 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.999 -2.107 -4.100 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.196 -1.458 -5.676 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.360 -3.321 -3.903 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.174 -3.879 -2.684 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.661 -3.191 -1.622 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.490 3.887 1.470 0.00 0.00 +0.132 C ATOM 25 N LIG 1 0.234 3.130 0.234 0.00 0.00 -0.295 N BRANCH 25 26 ATOM 26 C LIG 1 -0.246 3.994 -0.892 0.00 0.00 +0.220 C BRANCH 26 27 ATOM 27 C LIG 1 -1.662 4.589 -0.782 0.00 0.00 +0.405 C ATOM 28 F LIG 1 -1.886 5.415 -1.837 0.00 0.00 -0.169 F ATOM 29 F LIG 1 -1.825 5.330 0.335 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -2.626 3.644 -0.817 0.00 0.00 -0.169 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 31 ATOM 31 C LIG 1 0.862 0.611 -1.183 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 2.151 0.074 -0.519 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.996 -1.324 0.105 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.969 -1.601 1.255 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.333 -0.928 1.091 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.146 -1.578 -0.033 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.196 0.592 0.885 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.791 1.048 0.473 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7