REMARK Name = LIG001253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.433 0.326 -0.075 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.540 0.358 0.988 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -1.686 0.852 2.088 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.316 -0.315 0.544 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -0.462 -0.629 -0.806 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.555 -1.270 -1.491 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.722 -1.591 -0.789 0.00 0.00 +0.029 A ATOM 8 C LIG 1 1.853 -1.255 0.576 0.00 0.00 +0.113 A ATOM 9 C LIG 1 0.823 -0.613 1.268 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.787 -0.149 -1.298 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -6.621 -1.733 -0.720 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -5.843 -0.818 -0.470 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -5.496 0.092 -1.437 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -5.929 -0.049 -2.340 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -4.444 0.975 -1.411 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.066 1.515 -2.450 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -3.679 1.104 -0.083 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -4.630 0.737 1.063 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -5.168 -0.673 0.871 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 S LIG 1 3.345 -1.686 1.430 0.00 0.00 +0.099 S ATOM 21 O LIG 1 3.142 -1.501 2.855 0.00 0.00 -0.146 OA ATOM 22 O LIG 1 3.858 -2.925 0.877 0.00 0.00 -0.146 OA BRANCH 20 23 ATOM 23 N LIG 1 4.449 -0.442 0.931 0.00 0.00 -0.136 N ATOM 24 N LIG 1 4.898 -0.264 -0.344 0.00 0.00 -0.146 NA ATOM 25 C LIG 1 5.639 0.863 -0.288 0.00 0.00 +0.167 A ATOM 26 C LIG 1 5.606 1.426 1.017 0.00 0.00 +0.055 A ATOM 27 C LIG 1 4.816 0.586 1.765 0.00 0.00 +0.136 A BRANCH 25 28 ATOM 28 C LIG 1 6.371 1.419 -1.486 0.00 0.00 +0.436 C ATOM 29 F LIG 1 5.537 1.659 -2.532 0.00 0.00 -0.164 F ATOM 30 F LIG 1 6.979 2.603 -1.198 0.00 0.00 -0.164 F ATOM 31 F LIG 1 7.344 0.583 -1.931 0.00 0.00 -0.164 F ENDBRANCH 25 28 ENDBRANCH 20 23 ENDBRANCH 8 20 TORSDOF 4