REMARK Name = BDB043556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.083 0.900 0.560 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.663 -0.371 0.064 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.208 -0.502 0.247 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.792 0.654 1.063 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.335 2.027 0.529 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.955 3.087 1.471 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.809 2.091 0.663 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.248 3.169 0.867 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.281 -0.668 -1.393 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -0.296 -2.001 -1.844 0.00 0.00 +0.045 A ATOM 11 C LIG 1 0.010 -2.311 -3.167 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -0.013 -3.596 -3.550 0.00 0.00 -0.204 F ATOM 13 C LIG 1 0.340 -1.307 -4.071 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 0.732 -1.681 -5.703 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 0.366 0.019 -3.646 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.060 0.334 -2.317 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.629 -1.840 0.849 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.469 -2.700 0.123 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -3.857 -3.929 0.659 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.884 -4.969 -0.249 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.418 -4.320 1.921 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.588 -3.475 2.654 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.198 -2.243 2.124 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 1.257 0.882 1.222 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.129 0.255 2.594 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.461 1.007 3.722 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.944 0.775 3.753 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.452 0.434 0.370 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.079 -1.210 0.655 0.00 0.00 -0.024 S ATOM 30 O LIG 1 3.758 -1.199 1.939 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.006 -2.157 0.421 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 3.722 -1.540 -2.023 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.358 -1.492 -0.629 0.00 0.00 +0.080 C ATOM 34 C LIG 1 5.420 -0.387 -0.577 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.026 -2.848 -0.341 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -2.797 2.250 -0.930 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 -2.668 3.659 -1.438 0.00 0.00 +0.079 A ATOM 38 S LIG 1 -1.275 4.168 -2.311 0.00 0.00 -0.081 S ATOM 39 C LIG 1 -1.959 5.729 -2.472 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -3.201 5.755 -1.878 0.00 0.00 +0.119 A ATOM 41 N LIG 1 -3.611 4.569 -1.303 0.00 0.00 -0.252 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9