REMARK Name = BDB054416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.691 -0.047 1.312 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.475 -0.100 2.080 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.718 0.191 1.515 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.815 0.535 0.162 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.645 0.595 -0.606 0.00 0.00 +0.009 A ATOM 6 C LIG 1 0.600 0.305 -0.034 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.832 -0.353 1.998 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.085 -0.296 1.313 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.650 1.124 1.329 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.380 3.203 -1.209 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.132 2.126 -0.542 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.870 1.256 0.493 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.960 0.439 0.693 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.837 0.836 -0.212 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.391 1.863 -1.002 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.181 0.331 -0.478 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.685 -0.733 0.286 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.967 -1.239 0.054 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.763 -0.686 -0.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.279 0.372 -1.713 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.997 0.877 -1.480 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.161 0.838 -0.454 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 N LIG 1 -4.057 -0.314 -0.426 0.00 0.00 -0.252 N ATOM 24 C LIG 1 -5.344 -0.137 0.066 0.00 0.00 +0.409 C ATOM 25 O LIG 1 -5.716 0.881 0.640 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -6.150 -1.250 -0.164 0.00 0.00 -0.411 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.476 -1.114 0.258 0.00 0.00 +0.133 A ATOM 28 C LIG 1 -8.363 -0.312 -0.462 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -9.692 -0.226 -0.049 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -10.113 -0.954 1.062 0.00 0.00 +0.117 A ATOM 31 C LIG 1 -9.229 -1.771 1.764 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -7.899 -1.860 1.357 0.00 0.00 +0.050 A BRANCH 30 33 ATOM 33 O LIG 1 -11.402 -0.893 1.502 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.893 -0.273 0.937 0.00 0.00 +0.292 HD ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 24 26 BRANCH 23 35 ATOM 35 C LIG 1 -3.696 -1.498 -1.209 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -4.079 -1.371 -2.682 0.00 0.00 +0.322 C ATOM 37 O LIG 1 -4.308 -0.318 -3.262 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.097 -2.561 -3.331 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -3.902 -3.338 -2.773 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13