REMARK Name = BDB040846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.853 -0.185 0.778 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -6.139 -1.259 -0.049 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -7.162 -1.496 -0.660 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.936 -2.095 -0.091 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.929 -1.451 0.631 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.671 -2.024 0.737 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.469 -3.269 0.126 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -3.501 -3.890 -0.594 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -3.266 -5.074 -1.174 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.754 -3.309 -0.720 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.453 -0.165 1.179 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -9.599 3.754 -0.121 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -8.779 2.883 0.155 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -7.638 2.726 -0.592 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -7.544 3.340 -1.389 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.568 1.900 -0.337 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -5.546 1.976 -1.019 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -6.692 1.003 0.905 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -8.159 0.696 1.200 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -8.921 2.000 1.373 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -1.352 -1.248 1.638 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 -0.739 -0.086 0.366 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 0.160 -0.786 -0.653 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 0.701 0.216 -1.678 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 1.585 -0.430 -2.746 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 2.896 -1.059 -2.257 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 3.908 -0.060 -1.680 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 3.873 0.015 -0.150 0.00 0.00 +0.081 C BRANCH 28 29 ATOM 29 N LIG 1 4.750 1.047 0.407 0.00 0.00 -0.313 NA ATOM 30 H LIG 1 4.518 1.944 -0.020 0.00 0.00 +0.122 HD BRANCH 29 31 ATOM 31 C LIG 1 6.192 0.802 0.270 0.00 0.00 +0.054 C ATOM 32 C LIG 1 6.932 2.063 0.754 0.00 0.00 +0.019 C ATOM 33 C LIG 1 8.448 1.892 0.697 0.00 0.00 +0.002 C ATOM 34 C LIG 1 8.902 0.668 1.485 0.00 0.00 +0.000 C ATOM 35 C LIG 1 8.180 -0.590 1.020 0.00 0.00 +0.002 C ATOM 36 C LIG 1 6.661 -0.425 1.069 0.00 0.00 +0.019 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 11