REMARK Name = BDB030377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.582 0.184 2.183 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -3.392 -0.950 2.143 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -3.061 -2.023 2.878 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -4.548 -0.988 1.363 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -5.304 -2.096 1.426 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -4.944 0.106 0.578 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -4.114 1.255 0.610 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.955 1.291 1.411 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.478 2.459 -0.190 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -5.645 2.723 -0.455 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.459 3.248 -0.646 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.498 2.936 -0.676 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -3.723 3.991 -1.282 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -6.081 0.076 -0.261 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -6.465 1.011 -0.456 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.732 -0.941 -0.982 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -8.050 -0.724 -1.422 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -8.639 0.457 -1.175 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.775 -1.692 -2.113 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.179 -2.920 -2.376 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.234 -4.384 -3.405 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.874 -3.171 -1.953 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.159 -2.186 -1.259 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -1.328 0.206 3.019 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 1.768 0.033 0.788 0.00 0.00 +0.084 A ATOM 26 C LIG 1 0.651 0.514 1.480 0.00 0.00 +0.149 A ATOM 27 F LIG 1 0.309 1.807 1.345 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -0.121 -0.325 2.289 0.00 0.00 -0.006 A ATOM 29 C LIG 1 0.242 -1.676 2.387 0.00 0.00 +0.007 A ATOM 30 C LIG 1 1.361 -2.161 1.705 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.129 -1.306 0.912 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 2.573 0.945 0.019 0.00 0.00 -0.204 N ATOM 33 H LIG 1 2.029 1.764 -0.259 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 3.942 1.536 0.800 0.00 0.00 +0.110 S ATOM 35 O LIG 1 3.655 1.705 2.204 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 4.451 2.625 0.007 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.987 0.241 0.685 0.00 0.00 -0.169 NA ATOM 38 H LIG 1 5.560 0.215 1.530 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 5.775 -0.054 -0.556 0.00 0.00 +0.059 C ATOM 40 C LIG 1 6.385 -1.453 -0.327 0.00 0.00 +0.031 C ATOM 41 C LIG 1 4.889 -0.128 -1.805 0.00 0.00 +0.031 C BRANCH 39 42 ATOM 42 C LIG 1 6.911 0.987 -0.750 0.00 0.00 +0.182 C BRANCH 42 44 ATOM 43 C LIG 1 8.873 1.502 -1.956 0.00 0.00 +0.194 C ATOM 44 O LIG 1 7.846 0.542 -1.738 0.00 0.00 -0.381 OA ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11