REMARK Name = BDB034254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.381 0.871 -1.074 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.664 0.919 -0.192 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.960 1.163 -0.659 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.976 1.239 0.276 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.430 1.507 0.086 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -4.975 1.337 1.433 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -3.954 1.232 2.373 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.037 1.257 3.586 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.695 1.095 1.633 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.418 0.880 2.116 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.386 0.798 1.180 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.339 1.750 1.786 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.264 1.782 0.558 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.201 2.662 -0.300 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.073 0.687 0.363 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -8.598 0.678 -0.500 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -8.039 -0.503 1.045 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -8.606 -1.497 0.601 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.223 -0.536 2.314 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -6.996 0.868 2.855 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 1.584 -1.328 -1.155 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.458 -0.401 -1.748 0.00 0.00 +0.190 C ATOM 23 C LIG 1 0.673 -0.118 -3.236 0.00 0.00 +0.046 C ATOM 24 C LIG 1 0.666 -1.398 -4.070 0.00 0.00 +0.004 C ATOM 25 C LIG 1 1.157 -2.626 -3.303 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.192 -2.248 -2.248 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 4.639 -0.859 -0.495 0.00 0.00 +0.047 C ATOM 28 C LIG 1 3.559 0.163 -0.933 0.00 0.00 +0.094 C ATOM 29 N LIG 1 2.529 -0.629 -0.257 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 3.526 -1.501 0.370 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 8.353 0.608 1.458 0.00 0.00 +0.087 A ATOM 32 C LIG 1 7.107 1.006 1.923 0.00 0.00 +0.141 A ATOM 33 F LIG 1 7.005 1.841 2.967 0.00 0.00 -0.204 F ATOM 34 C LIG 1 5.936 0.549 1.315 0.00 0.00 +0.043 A ATOM 35 C LIG 1 5.964 -0.329 0.213 0.00 0.00 -0.039 A ATOM 36 C LIG 1 7.243 -0.718 -0.238 0.00 0.00 +0.005 A ATOM 37 C LIG 1 8.420 -0.262 0.369 0.00 0.00 +0.022 A BRANCH 31 39 ATOM 38 N LIG 1 10.538 1.446 2.568 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 9.547 1.081 2.085 0.00 0.00 +0.102 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6