REMARK Name = BDB047670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.050 0.259 -2.289 0.00 0.00 -0.491 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 -3.391 0.399 -2.145 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -4.543 0.150 -1.386 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -4.565 -0.437 -0.135 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -5.949 -0.475 0.214 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -6.695 0.077 -0.757 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 -3.341 -0.805 0.449 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.156 -0.576 -0.267 0.00 0.00 +0.047 A ATOM 9 O LIG 1 -5.817 0.453 -1.753 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -2.173 0.012 -1.539 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 -6.569 -1.001 1.428 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -7.621 -0.304 2.041 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -8.217 -0.795 3.205 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -7.771 -1.992 3.764 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.735 -2.700 3.158 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.137 -2.209 1.994 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 -3.444 1.053 -3.502 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -4.085 3.407 -2.753 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -3.071 2.539 -3.486 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 0.221 -0.063 -1.721 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.293 0.341 -2.730 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.692 -0.053 -2.271 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 2.972 0.602 -1.035 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.191 0.364 -0.461 0.00 0.00 +0.121 A ATOM 25 C LIG 1 4.397 1.036 0.751 0.00 0.00 +0.055 A ATOM 26 C LIG 1 5.609 0.876 1.450 0.00 0.00 +0.003 A ATOM 27 C LIG 1 6.116 1.399 2.671 0.00 0.00 +0.028 A ATOM 28 C LIG 1 7.378 0.884 2.856 0.00 0.00 +0.087 A ATOM 29 N LIG 1 7.658 0.066 1.792 0.00 0.00 -0.336 N ATOM 30 C LIG 1 6.594 0.045 0.913 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.406 -0.635 -0.299 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.190 -0.461 -0.974 0.00 0.00 +0.048 A BRANCH 29 33 ATOM 33 C LIG 1 8.889 -0.696 1.643 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 8.741 -2.179 1.879 0.00 0.00 +0.325 C ATOM 35 O LIG 1 9.578 -2.983 1.481 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 7.675 -2.590 2.600 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 7.037 -1.895 2.861 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12