REMARK Name = BDB023292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.102 -1.761 -0.389 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.687 -2.428 -1.028 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -1.355 -0.771 0.258 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.884 0.141 0.875 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.075 -0.915 0.071 0.00 0.00 +0.192 A ATOM 6 O LIG 1 0.879 0.113 0.500 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.167 -0.225 0.230 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.218 -1.470 -0.374 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.478 -1.975 -0.715 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.627 -1.224 -0.449 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.547 0.041 0.154 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.594 -3.176 -1.298 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.288 0.555 0.515 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.872 -1.912 -0.472 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.721 0.777 0.428 0.00 0.00 -0.330 N ATOM 16 C LIG 1 5.836 2.199 0.597 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.348 2.009 0.435 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.985 0.686 -0.246 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.740 -1.954 -0.212 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -4.114 -2.898 -1.249 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -4.002 -2.259 1.174 0.00 0.00 -0.150 OA BRANCH 19 29 ATOM 22 C LIG 1 -5.198 0.403 0.151 0.00 0.00 +0.166 A ATOM 23 C LIG 1 -5.644 1.665 -0.292 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -6.520 2.699 0.795 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -5.372 2.081 -1.604 0.00 0.00 +0.063 A ATOM 26 CL LIG 1 -5.907 3.602 -2.232 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -4.648 1.256 -2.467 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.173 0.024 -2.020 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -4.426 -0.393 -0.703 0.00 0.00 +0.152 A BRANCH 22 31 ATOM 30 C LIG 1 -6.693 -0.704 1.522 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -5.460 0.016 1.438 0.00 0.00 -0.492 OA ENDBRANCH 22 31 ENDBRANCH 19 29 ENDBRANCH 1 19 TORSDOF 5