REMARK Name = BDB016422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.968 -0.907 0.335 0.00 0.00 -0.006 A ATOM 2 C LIG 1 1.819 -1.708 0.222 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.586 -1.090 -0.064 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.460 0.300 -0.232 0.00 0.00 +0.038 A ATOM 5 N LIG 1 -0.805 0.871 -0.488 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -0.907 2.345 -0.458 0.00 0.00 +0.114 C ATOM 7 C LIG 1 0.323 2.993 -1.096 0.00 0.00 +0.008 C ATOM 8 C LIG 1 1.561 2.579 -0.299 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.186 4.513 -1.134 0.00 0.00 +0.009 C ATOM 10 C LIG 1 1.619 1.084 -0.120 0.00 0.00 -0.025 A ATOM 11 C LIG 1 2.854 0.482 0.172 0.00 0.00 +0.014 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.861 0.265 -1.241 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -3.193 0.228 -0.704 0.00 0.00 +0.070 A ATOM 14 N LIG 1 -3.343 0.783 0.578 0.00 0.00 -0.338 N ATOM 15 H LIG 1 -2.436 0.729 1.048 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -4.452 0.455 1.453 0.00 0.00 +0.076 C ATOM 17 C LIG 1 -5.749 0.976 0.884 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -6.337 0.107 -0.179 0.00 0.00 +0.219 C ATOM 19 N LIG 1 -5.594 -0.366 -1.207 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -6.181 -0.860 -1.869 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -7.546 -0.148 -0.173 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -4.450 -1.010 1.884 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.221 -0.292 -1.515 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -3.894 -0.841 -2.773 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -2.588 -0.850 -3.258 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.575 -0.290 -2.497 0.00 0.00 +0.025 A ENDBRANCH 5 12 BRANCH 2 27 ATOM 27 C LIG 1 1.871 -3.210 0.361 0.00 0.00 +0.372 C ATOM 28 F LIG 1 2.339 -3.810 -0.768 0.00 0.00 -0.204 F ATOM 29 F LIG 1 0.648 -3.769 0.593 0.00 0.00 -0.204 F ENDBRANCH 2 27 BRANCH 1 31 ATOM 30 C LIG 1 4.794 -1.337 1.878 0.00 0.00 +0.077 C ATOM 31 C LIG 1 4.298 -1.471 0.634 0.00 0.00 +0.013 C BRANCH 30 33 ATOM 32 C LIG 1 7.256 -1.065 1.991 0.00 0.00 +0.125 C ATOM 33 N LIG 1 6.016 -1.728 2.405 0.00 0.00 -0.352 N ATOM 34 H LIG 1 5.979 -1.742 3.427 0.00 0.00 +0.145 HD ENDBRANCH 30 33 BRANCH 31 35 ATOM 35 C LIG 1 5.040 -2.188 -0.445 0.00 0.00 +0.111 C ATOM 36 N LIG 1 6.009 -3.027 -0.279 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.195 -3.099 0.736 0.00 0.00 +0.186 HD ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 5