REMARK Name = BDB055435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.415 -1.918 0.437 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.796 -0.621 -0.078 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.827 0.120 0.535 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.641 -0.458 1.669 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -2.102 1.435 0.073 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.348 1.961 -0.992 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.337 1.220 -1.594 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.062 -0.064 -1.137 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -3.147 2.279 0.672 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.938 2.916 1.906 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.928 3.724 2.471 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.137 3.905 1.803 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.356 4.900 2.496 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -5.364 3.285 0.576 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.372 2.477 0.013 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.706 -1.908 1.742 0.00 0.00 +0.078 S ATOM 17 O LIG 1 0.223 -0.999 2.765 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 1.029 -3.273 2.098 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 2.155 -1.154 1.062 0.00 0.00 +0.147 A ATOM 20 C LIG 1 3.064 -1.905 0.336 0.00 0.00 +0.188 A ATOM 21 F LIG 1 2.894 -3.218 0.137 0.00 0.00 -0.200 F ATOM 22 C LIG 1 4.163 -1.278 -0.242 0.00 0.00 +0.202 A ATOM 23 F LIG 1 5.018 -2.006 -0.978 0.00 0.00 -0.199 F ATOM 24 C LIG 1 4.365 0.099 -0.102 0.00 0.00 +0.160 A ATOM 25 C LIG 1 3.489 0.840 0.694 0.00 0.00 +0.051 A ATOM 26 C LIG 1 2.384 0.213 1.276 0.00 0.00 +0.035 A BRANCH 24 27 ATOM 27 O LIG 1 5.436 0.623 -0.771 0.00 0.00 -0.475 OA BRANCH 27 28 ATOM 28 C LIG 1 5.321 1.960 -1.255 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.609 2.233 -2.030 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 4.118 2.256 -2.179 0.00 0.00 +0.346 C ATOM 31 O LIG 1 3.333 1.423 -2.609 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 3.965 3.575 -2.459 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 4.632 4.168 -2.064 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 -0.310 -3.040 -0.535 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -1.304 -4.146 -0.175 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -3.701 -4.923 -0.219 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.741 -3.795 -0.564 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11