REMARK Name = BDB016968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.974 -0.593 -1.004 0.00 0.00 -0.329 N ATOM 2 C LIG 1 -0.114 0.056 -0.456 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.152 -0.866 -0.566 0.00 0.00 +0.115 A ATOM 4 N LIG 1 -0.703 -2.028 -1.170 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 0.568 -1.829 -1.419 0.00 0.00 +0.200 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.069 1.405 0.094 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.177 1.603 1.456 0.00 0.00 +0.050 A ATOM 8 C LIG 1 0.207 2.896 1.972 0.00 0.00 +0.142 A ATOM 9 F LIG 1 0.447 3.061 3.281 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.005 3.998 1.145 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.034 5.596 1.782 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.254 3.808 -0.214 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.287 2.512 -0.738 0.00 0.00 +0.011 A ENDBRANCH 2 6 BRANCH 3 14 ATOM 14 C LIG 1 -2.540 -0.699 -0.132 0.00 0.00 +0.092 A ATOM 15 N LIG 1 -2.892 0.484 0.433 0.00 0.00 -0.253 NA ATOM 16 C LIG 1 -4.169 0.638 0.837 0.00 0.00 +0.112 A ATOM 17 C LIG 1 -5.135 -0.338 0.706 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.762 -1.548 0.123 0.00 0.00 +0.062 A ATOM 19 C LIG 1 -3.448 -1.736 -0.303 0.00 0.00 +0.045 A BRANCH 18 20 ATOM 20 C LIG 1 -5.794 -2.599 -0.021 0.00 0.00 +0.337 C ATOM 21 O LIG 1 -6.957 -2.501 0.325 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.323 -3.721 -0.590 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 -6.098 -4.320 -0.621 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 3 14 BRANCH 1 24 ATOM 24 C LIG 1 2.326 -0.085 -1.147 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 C LIG 1 3.201 -0.424 0.054 0.00 0.00 +0.050 C BRANCH 25 26 ATOM 26 C LIG 1 4.617 0.109 -0.133 0.00 0.00 +0.161 C BRANCH 26 28 ATOM 27 C LIG 1 5.916 -1.399 1.176 0.00 0.00 +0.193 C ATOM 28 O LIG 1 5.402 -0.080 1.042 0.00 0.00 -0.383 OA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8