REMARK Name = BDB055433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.610 -1.889 0.527 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.812 -0.634 -0.162 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.834 0.253 0.237 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.822 -0.123 1.317 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.933 1.521 -0.393 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.020 1.858 -1.410 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.021 0.974 -1.802 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.082 -0.265 -1.180 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -2.958 2.509 -0.021 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.832 3.269 1.153 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.801 4.213 1.502 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.906 4.407 0.676 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.100 5.569 1.103 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -5.048 3.666 -0.495 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.078 2.722 -0.842 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.340 -1.823 1.963 0.00 0.00 +0.076 S ATOM 17 O LIG 1 -0.199 -0.784 2.823 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.487 -3.160 2.492 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.929 -1.224 1.417 0.00 0.00 +0.130 A ATOM 20 C LIG 1 2.975 -2.047 1.002 0.00 0.00 +0.106 A ATOM 21 CL LIG 1 2.941 -3.771 0.996 0.00 0.00 -0.078 Cl ATOM 22 C LIG 1 4.151 -1.444 0.531 0.00 0.00 +0.185 A ATOM 23 F LIG 1 5.160 -2.216 0.088 0.00 0.00 -0.200 F ATOM 24 C LIG 1 4.303 -0.053 0.478 0.00 0.00 +0.158 A ATOM 25 C LIG 1 3.291 0.757 0.978 0.00 0.00 +0.050 A ATOM 26 C LIG 1 2.113 0.174 1.446 0.00 0.00 +0.034 A BRANCH 24 27 ATOM 27 O LIG 1 5.470 0.403 -0.070 0.00 0.00 -0.475 OA BRANCH 27 28 ATOM 28 C LIG 1 5.449 1.674 -0.718 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.855 1.873 -1.284 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 4.428 1.840 -1.865 0.00 0.00 +0.346 C ATOM 31 O LIG 1 3.724 0.951 -2.323 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 4.333 3.115 -2.322 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 4.926 3.760 -1.891 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 -0.504 -3.113 -0.309 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -1.571 -4.133 0.094 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -3.997 -4.805 -0.030 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.963 -3.762 -0.422 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11