REMARK Name = BDB043979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.290 0.409 -1.472 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.470 -0.260 -0.437 0.00 0.00 +0.145 C ATOM 3 C LIG 1 -1.706 0.578 -0.409 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -1.680 1.592 -1.282 0.00 0.00 +0.191 C ATOM 5 C LIG 1 -0.350 1.540 -1.940 0.00 0.00 +0.283 C ATOM 6 O LIG 1 0.087 2.363 -2.726 0.00 0.00 -0.267 OA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.725 -1.724 -0.740 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.472 -2.691 0.247 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.718 -4.044 0.000 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -1.220 -4.441 -1.236 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -1.548 -6.272 -1.570 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -1.481 -3.498 -2.227 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.236 -2.146 -1.979 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.867 0.271 0.440 0.00 0.00 +0.195 C ATOM 15 O LIG 1 -4.009 0.256 -0.007 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.613 -0.112 1.849 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -3.368 -1.151 2.404 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.142 -1.548 3.722 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.173 -0.900 4.489 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.434 0.151 3.945 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.655 0.552 2.626 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 3 14 BRANCH 1 22 ATOM 22 C LIG 1 1.697 0.137 -1.702 0.00 0.00 +0.148 C BRANCH 22 24 ATOM 23 C LIG 1 3.099 -0.060 0.420 0.00 0.00 +0.126 A ATOM 24 C LIG 1 2.580 0.724 -0.622 0.00 0.00 +0.012 A ATOM 25 C LIG 1 2.875 2.098 -0.654 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.669 2.681 0.334 0.00 0.00 +0.013 A ATOM 27 C LIG 1 4.184 1.903 1.378 0.00 0.00 +0.058 A ATOM 28 C LIG 1 3.881 0.532 1.419 0.00 0.00 +0.058 A BRANCH 27 29 ATOM 29 C LIG 1 5.009 2.539 2.469 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.863 1.663 3.070 0.00 0.00 -0.166 F ATOM 31 F LIG 1 5.782 3.568 2.027 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.236 3.050 3.467 0.00 0.00 -0.166 F ENDBRANCH 27 29 BRANCH 23 33 ATOM 33 O LIG 1 2.749 -1.385 0.432 0.00 0.00 -0.492 OA BRANCH 33 35 ATOM 34 C LIG 1 3.376 -3.686 0.511 0.00 0.00 +0.048 C ATOM 35 C LIG 1 3.737 -2.279 0.953 0.00 0.00 +0.225 C ENDBRANCH 33 35 ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 36 ATOM 36 O LIG 1 -2.627 2.560 -1.447 0.00 0.00 -0.484 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.963 2.827 -2.815 0.00 0.00 +0.168 C ATOM 38 C LIG 1 -4.439 2.488 -3.001 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -2.712 4.305 -3.085 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10