REMARK Name = BDB028678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 -0.738 -1.000 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.595 0.180 -0.427 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.906 0.777 0.779 0.00 0.00 +0.173 A ATOM 4 O LIG 1 0.100 1.618 1.138 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 1.094 1.586 0.175 0.00 0.00 -0.060 NA ATOM 6 C LIG 1 -2.071 0.538 1.498 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.978 -0.380 0.938 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.670 0.732 -0.760 0.00 0.00 +0.192 A ATOM 9 C LIG 1 -2.685 -1.004 -0.293 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.114 -2.101 -2.854 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.137 -1.305 -2.192 0.00 0.00 -0.494 OA ENDBRANCH 1 11 BRANCH 8 12 ATOM 12 N LIG 1 1.372 0.400 -1.909 0.00 0.00 -0.196 N ATOM 13 H LIG 1 0.970 -0.286 -2.544 0.00 0.00 +0.175 HD BRANCH 12 14 ATOM 14 S LIG 1 2.840 1.027 -2.362 0.00 0.00 +0.074 S ATOM 15 O LIG 1 2.807 2.472 -2.301 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.190 0.354 -3.598 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.952 0.420 -1.115 0.00 0.00 +0.109 A ATOM 18 C LIG 1 4.362 1.260 -0.078 0.00 0.00 +0.029 A ATOM 19 C LIG 1 5.257 0.783 0.883 0.00 0.00 +0.011 A ATOM 20 C LIG 1 5.752 -0.528 0.808 0.00 0.00 +0.018 A ATOM 21 C LIG 1 5.349 -1.352 -0.256 0.00 0.00 +0.011 A ATOM 22 C LIG 1 4.452 -0.881 -1.217 0.00 0.00 +0.029 A BRANCH 20 23 ATOM 23 C LIG 1 6.745 -1.026 1.828 0.00 0.00 +0.372 C ATOM 24 F LIG 1 6.540 -0.504 3.070 0.00 0.00 -0.204 F ATOM 25 F LIG 1 6.713 -2.380 1.987 0.00 0.00 -0.204 F ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 7 26 ATOM 26 C LIG 1 -4.269 -0.689 1.663 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 -5.194 0.435 1.612 0.00 0.00 -0.267 N ATOM 28 N LIG 1 -5.311 1.261 2.672 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -6.232 2.146 2.283 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -6.717 1.881 0.989 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -6.031 0.761 0.582 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 7