REMARK Name = BDB054441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.374 0.138 -1.122 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.336 0.151 -0.184 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.837 0.901 -0.391 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -0.907 1.691 -1.552 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.133 1.698 -2.484 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.267 0.919 -2.269 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.986 0.937 0.617 0.00 0.00 +0.040 C ATOM 8 C LIG 1 -1.890 -0.021 1.842 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -2.969 0.365 2.885 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -4.227 0.987 2.274 0.00 0.00 +0.111 C ATOM 11 N LIG 1 -4.449 0.526 0.915 0.00 0.00 -0.267 N ATOM 12 C LIG 1 -5.731 0.194 0.509 0.00 0.00 +0.403 C ATOM 13 O LIG 1 -6.690 0.116 1.267 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -3.372 0.751 -0.052 0.00 0.00 +0.119 C BRANCH 8 15 ATOM 15 C LIG 1 -2.044 -1.510 1.450 0.00 0.00 +0.124 C BRANCH 15 16 ATOM 16 C LIG 1 -1.256 -2.393 2.388 0.00 0.00 +0.305 C ATOM 17 O LIG 1 -0.033 -2.425 2.417 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 -2.019 -3.135 3.217 0.00 0.00 -0.481 OA ATOM 19 H LIG 1 -2.982 -3.024 3.095 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 8 15 BRANCH 12 20 ATOM 20 O LIG 1 -5.798 -0.041 -0.829 0.00 0.00 -0.450 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.095 -0.373 -1.350 0.00 0.00 +0.236 C BRANCH 21 22 ATOM 22 C LIG 1 -7.902 0.894 -1.667 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -9.293 0.523 -2.176 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -7.177 1.774 -2.687 0.00 0.00 +0.010 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 O LIG 1 2.533 -0.581 -1.020 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 2.612 -1.543 0.037 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 3.913 -2.336 -0.092 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 4.932 -1.121 2.888 0.00 0.00 +0.088 C ATOM 29 C LIG 1 5.506 -1.082 1.533 0.00 0.00 +0.126 A ATOM 30 C LIG 1 5.122 -1.555 0.295 0.00 0.00 +0.086 A ATOM 31 N LIG 1 6.083 -1.229 -0.636 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 6.990 -0.557 0.049 0.00 0.00 +0.228 A ATOM 33 O LIG 1 6.699 -0.433 1.383 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 8.235 0.050 -0.415 0.00 0.00 +0.037 A ATOM 35 C LIG 1 9.105 0.724 0.455 0.00 0.00 +0.013 A ATOM 36 C LIG 1 10.290 1.294 -0.018 0.00 0.00 +0.001 A ATOM 37 C LIG 1 10.620 1.197 -1.369 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.768 0.532 -2.247 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.583 -0.037 -1.772 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12