REMARK Name = BDB052971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.711 3.292 2.153 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.487 2.710 2.525 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.429 1.318 2.745 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.544 0.498 2.552 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.756 1.096 2.200 0.00 0.00 +0.007 A ATOM 6 C LIG 1 4.841 2.479 2.009 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.697 4.646 1.952 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.911 5.272 1.536 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 3.678 6.947 0.093 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.629 6.749 1.265 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 1.229 3.535 2.705 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.149 2.983 1.902 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.391 2.796 0.941 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.900 2.300 2.479 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -1.123 2.292 3.685 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.727 1.466 1.562 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.810 1.709 0.186 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -2.536 0.847 -0.645 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.208 -0.274 -0.128 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -3.146 -0.477 1.266 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.416 0.377 2.099 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -4.015 -1.237 -1.018 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -5.528 -1.137 -0.664 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -6.363 -2.121 -1.506 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -6.187 -1.799 -2.997 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.705 -1.929 -3.389 0.00 0.00 -0.010 C ATOM 27 C LIG 1 -4.223 -3.360 -3.120 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -4.395 -3.693 -1.630 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -5.878 -3.556 -1.241 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.875 -0.946 -2.545 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -3.558 -2.711 -0.789 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 3.435 -1.000 2.709 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 2.896 -1.772 1.488 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 1.384 -1.714 1.446 0.00 0.00 +0.308 C ATOM 35 O LIG 1 0.638 -2.485 2.027 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.863 -0.699 0.732 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -0.110 -0.839 0.810 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 3.556 -1.379 0.153 0.00 0.00 +0.050 C BRANCH 38 39 ATOM 39 C LIG 1 3.276 -2.369 -0.958 0.00 0.00 -0.047 A ATOM 40 C LIG 1 2.389 -2.043 -1.993 0.00 0.00 +0.003 A ATOM 41 C LIG 1 2.118 -2.962 -3.007 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.731 -4.214 -2.991 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.615 -4.548 -1.968 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.888 -3.631 -0.959 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13