REMARK Name = BDB020790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.159 -0.237 1.234 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.181 0.019 0.257 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.145 0.122 0.653 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.325 0.418 -0.163 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.433 0.328 0.665 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -2.049 0.161 2.062 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.273 0.722 -1.339 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.564 -0.021 1.966 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.372 -0.282 2.936 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.010 -0.415 4.216 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.717 -0.398 2.578 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.784 -1.014 2.702 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.689 -0.821 3.762 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.364 -1.900 4.341 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.146 -3.190 3.866 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.979 -4.517 4.575 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.260 -3.410 2.816 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.584 -2.331 2.238 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.659 -0.389 0.920 0.00 0.00 +0.091 C ATOM 20 C LIG 1 4.482 0.591 1.777 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 6.862 1.285 -2.550 0.00 0.00 +0.104 C ATOM 22 N LIG 1 5.711 0.479 -2.950 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 5.763 -0.878 -2.396 0.00 0.00 +0.084 C ATOM 24 C LIG 1 5.428 -0.961 -0.903 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.059 -0.307 -0.595 0.00 0.00 +0.027 C ATOM 26 C LIG 1 4.068 1.128 -1.164 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.435 1.134 -2.651 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 3.996 -1.709 1.379 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.371 -2.331 0.967 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.346 1.386 2.715 0.00 0.00 -0.364 OA ATOM 31 H LIG 1 -1.519 1.874 2.845 0.00 0.00 +0.213 HD ENDBRANCH 6 30 BRANCH 5 32 ATOM 32 C LIG 1 -3.717 0.914 0.300 0.00 0.00 +0.148 C BRANCH 32 33 ATOM 33 C LIG 1 -4.324 0.272 -0.933 0.00 0.00 -0.005 A ATOM 34 C LIG 1 -4.724 0.969 -2.092 0.00 0.00 +0.094 A ATOM 35 C LIG 1 -5.270 0.278 -3.189 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -5.424 -1.103 -3.141 0.00 0.00 +0.043 A ATOM 37 CL LIG 1 -6.087 -1.941 -4.488 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -5.056 -1.809 -2.003 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.519 -1.126 -0.910 0.00 0.00 +0.008 A BRANCH 34 40 ATOM 40 S LIG 1 -4.671 2.752 -2.220 0.00 0.00 -0.006 S ATOM 41 O LIG 1 -5.392 3.122 -3.425 0.00 0.00 -0.170 OA ATOM 42 O LIG 1 -5.089 3.293 -0.941 0.00 0.00 -0.170 OA ATOM 43 C LIG 1 -2.967 3.149 -2.492 0.00 0.00 +0.200 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8