REMARK Name = BDB040836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -6.426 0.201 0.354 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -6.895 -0.430 -0.783 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -8.006 -0.389 -1.268 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -5.787 -1.229 -1.314 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -4.704 -1.112 -0.441 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -3.518 -1.778 -0.708 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -3.464 -2.578 -1.858 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -4.571 -2.676 -2.715 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -4.479 -3.444 -3.809 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.755 -2.000 -2.458 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -5.088 -0.249 0.716 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -11.372 1.246 0.801 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -10.149 1.188 0.916 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -9.575 0.305 1.792 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -10.219 -0.321 2.255 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -8.243 0.049 1.994 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -7.886 -0.909 2.680 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -7.241 0.966 1.292 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -7.867 2.243 0.735 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -9.227 2.048 0.090 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -2.113 -1.680 0.375 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 -1.335 -0.146 -0.244 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 -0.631 -0.284 -1.596 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 0.481 -1.338 -1.680 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 1.604 -1.210 -0.645 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 2.373 0.110 -0.742 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 3.495 0.240 0.295 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 4.647 -0.746 0.069 0.00 0.00 +0.081 C BRANCH 28 29 ATOM 29 N LIG 1 5.736 -0.562 1.033 0.00 0.00 -0.313 NA ATOM 30 H LIG 1 5.344 -0.442 1.967 0.00 0.00 +0.122 HD BRANCH 29 31 ATOM 31 C LIG 1 6.627 0.522 0.618 0.00 0.00 +0.055 C ATOM 32 C LIG 1 7.682 -0.022 -0.388 0.00 0.00 +0.025 C ATOM 33 C LIG 1 8.721 0.637 0.484 0.00 0.00 -0.026 C ATOM 34 C LIG 1 9.326 1.954 0.047 0.00 0.00 +0.007 C ATOM 35 C LIG 1 10.632 1.473 0.732 0.00 0.00 +0.001 C ATOM 36 C LIG 1 10.088 0.024 0.640 0.00 0.00 +0.007 C ATOM 37 C LIG 1 7.773 0.644 1.665 0.00 0.00 +0.025 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