REMARK Name = BDB007449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.611 -1.177 0.626 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.839 0.234 0.026 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.998 0.941 0.725 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.976 1.267 -0.218 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -5.151 1.912 0.107 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -5.343 2.228 1.449 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -4.386 1.894 2.416 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.601 2.204 3.702 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -6.468 2.858 1.815 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.580 0.849 -1.475 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.090 0.997 -2.335 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.205 1.239 2.065 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.322 0.267 -1.448 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.708 -0.092 -2.440 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.447 0.884 0.140 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.136 0.281 1.429 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.701 -0.906 1.767 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.061 -1.692 1.924 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.395 2.398 -0.015 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -0.187 2.936 -1.301 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -0.141 4.318 -1.502 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.120 4.935 -3.087 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.304 5.178 -0.423 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -0.263 6.507 -0.590 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.515 4.670 0.854 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -0.561 3.288 1.058 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.609 -0.144 1.244 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.477 0.893 0.978 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.124 1.836 0.872 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.971 -1.315 1.343 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.885 0.660 0.717 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.122 0.255 -0.738 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 5.599 -0.051 -1.001 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 6.385 1.114 -0.749 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.166 1.778 -1.427 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 5.845 -0.543 -2.434 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 5.128 -1.733 -2.723 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 5.447 -2.426 -2.118 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -1.036 -2.252 -0.332 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -0.493 -4.601 -1.020 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.166 -3.753 0.083 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -2.648 -4.167 0.163 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -0.487 -4.088 1.417 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10