REMARK Name = BDB025566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.176 0.148 -1.455 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.381 -0.428 -0.808 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.608 -0.063 0.546 0.00 0.00 +0.241 C ATOM 4 O LIG 1 0.701 0.355 1.262 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.310 -1.876 -0.995 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.171 -2.196 -1.266 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.907 -0.862 -1.116 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.177 2.325 -1.454 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -1.054 3.306 -1.228 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.017 1.663 -1.214 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.939 2.377 -0.888 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 12 C LIG 1 -2.008 1.545 -3.650 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -2.371 2.020 -2.239 0.00 0.00 +0.100 C BRANCH 13 14 ATOM 14 C LIG 1 -3.405 1.207 -1.476 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.539 1.360 -0.086 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.493 0.633 0.637 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.368 -0.255 -0.002 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -5.253 -0.388 -1.393 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.297 0.336 -2.119 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -6.381 -1.010 0.757 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -6.051 -1.755 1.900 0.00 0.00 +0.131 A ATOM 22 F LIG 1 -4.779 -1.815 2.325 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.014 -2.460 2.623 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -8.344 -2.436 2.212 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -8.703 -1.707 1.080 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.731 -1.002 0.360 0.00 0.00 +0.011 A ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.344 -2.709 -2.588 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 0.034 -2.081 -3.227 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 3.057 -0.293 1.023 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 N LIG 1 3.912 0.758 0.486 0.00 0.00 -0.239 N ATOM 31 N LIG 1 4.055 1.951 1.092 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 4.946 2.653 0.403 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 5.353 1.889 -0.648 0.00 0.00 +0.086 A ATOM 34 C LIG 1 4.713 0.676 -0.623 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 6.372 2.354 -1.708 0.00 0.00 +0.041 C ATOM 36 C LIG 1 7.543 1.477 -2.065 0.00 0.00 +0.010 C ATOM 37 C LIG 1 7.762 2.722 -1.256 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 3.228 -0.619 2.553 0.00 0.00 -0.007 C ATOM 39 C LIG 1 2.376 -1.861 2.906 0.00 0.00 +0.013 C ATOM 40 C LIG 1 4.704 -0.987 2.839 0.00 0.00 +0.013 C ATOM 41 C LIG 1 2.829 0.518 3.513 0.00 0.00 +0.013 C ENDBRANCH 29 38 ENDBRANCH 3 29 TORSDOF 9