REMARK Name = BDB040844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.980 -0.149 0.552 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -4.643 1.194 0.609 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.221 2.143 0.117 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.396 1.288 1.372 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.965 -0.007 1.668 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -1.784 -0.206 2.366 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -1.074 0.929 2.782 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -1.533 2.217 2.470 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -0.821 3.278 2.873 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.703 2.419 1.751 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.935 -0.995 1.111 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -8.638 -0.855 -3.508 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -7.872 -0.735 -2.556 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -6.512 -0.727 -2.742 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -6.197 -0.788 -3.701 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.527 -0.742 -1.781 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -4.348 -0.887 -2.100 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -6.010 -0.701 -0.323 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -7.358 0.012 -0.224 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -8.363 -0.684 -1.128 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -1.171 -1.829 2.749 0.00 0.00 -0.120 S BRANCH 21 22 ATOM 22 C LIG 1 -0.283 -2.212 1.198 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 0.907 -1.320 0.955 0.00 0.00 -0.034 A ATOM 24 C LIG 1 0.864 -0.330 -0.036 0.00 0.00 +0.043 A ATOM 25 C LIG 1 1.961 0.505 -0.243 0.00 0.00 +0.128 A ATOM 26 F LIG 1 1.876 1.449 -1.191 0.00 0.00 -0.205 F ATOM 27 C LIG 1 3.127 0.376 0.513 0.00 0.00 +0.002 A ATOM 28 C LIG 1 3.167 -0.610 1.510 0.00 0.00 +0.008 A ATOM 29 C LIG 1 2.072 -1.452 1.724 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 4.290 1.315 0.292 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 N LIG 1 5.593 0.630 0.215 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 5.750 -0.137 -1.023 0.00 0.00 +0.085 C ATOM 33 C LIG 1 6.987 -1.039 -0.926 0.00 0.00 +0.015 C ATOM 34 C LIG 1 8.152 -0.389 -0.177 0.00 0.00 +0.002 C ATOM 35 C LIG 1 8.033 1.128 -0.196 0.00 0.00 +0.015 C ATOM 36 C LIG 1 6.692 1.595 0.389 0.00 0.00 +0.085 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 6