REMARK Name = BDB047749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.318 1.685 0.307 0.00 0.00 -0.278 N ATOM 2 H LIG 1 0.806 2.343 -0.291 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 4.385 -1.192 -0.828 0.00 0.00 +0.164 A ATOM 4 C LIG 1 4.277 0.099 -0.287 0.00 0.00 +0.162 A ATOM 5 C LIG 1 3.010 0.639 -0.060 0.00 0.00 +0.062 A ATOM 6 C LIG 1 1.836 -0.094 -0.370 0.00 0.00 +0.044 A ATOM 7 C LIG 1 1.955 -1.386 -0.894 0.00 0.00 +0.080 A ATOM 8 N LIG 1 0.897 -2.146 -1.189 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -0.308 -1.619 -0.956 0.00 0.00 +0.223 A ATOM 10 N LIG 1 -0.554 -0.402 -0.465 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 0.515 0.367 -0.182 0.00 0.00 +0.135 A ATOM 12 C LIG 1 3.221 -1.911 -1.119 0.00 0.00 +0.078 A BRANCH 4 13 ATOM 13 O LIG 1 5.458 0.738 -0.008 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 5.396 2.054 0.524 0.00 0.00 +0.277 C ENDBRANCH 4 13 BRANCH 3 15 ATOM 15 O LIG 1 5.661 -1.649 -1.028 0.00 0.00 -0.486 OA BRANCH 15 16 ATOM 16 C LIG 1 5.882 -2.993 -1.465 0.00 0.00 +0.257 C BRANCH 16 17 ATOM 17 C LIG 1 5.790 -3.999 -0.312 0.00 0.00 +0.200 C BRANCH 17 19 ATOM 18 C LIG 1 7.189 -2.895 1.274 0.00 0.00 +0.194 C ATOM 19 O LIG 1 6.979 -4.058 0.484 0.00 0.00 -0.380 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 3 15 ENDBRANCH 1 11 BRANCH 1 20 ATOM 20 C LIG 1 -0.866 2.189 0.730 0.00 0.00 +0.164 A ATOM 21 S LIG 1 -1.976 1.354 1.760 0.00 0.00 -0.057 S ATOM 22 C LIG 1 -3.029 2.704 1.735 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.452 3.716 0.999 0.00 0.00 +0.124 A ATOM 24 N LIG 1 -1.218 3.426 0.452 0.00 0.00 -0.233 NA BRANCH 22 25 ATOM 25 C LIG 1 -4.345 2.675 2.436 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 -5.470 2.513 1.423 0.00 0.00 +0.222 C ATOM 27 N LIG 1 -5.457 1.280 0.788 0.00 0.00 -0.285 N ATOM 28 H LIG 1 -4.668 0.676 0.996 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 -6.286 3.414 1.250 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.360 0.799 -0.181 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -6.088 -0.456 -0.737 0.00 0.00 +0.061 A ATOM 32 C LIG 1 -6.940 -0.991 -1.699 0.00 0.00 +0.125 A ATOM 33 F LIG 1 -6.666 -2.193 -2.222 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -8.067 -0.302 -2.124 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -8.346 0.947 -1.576 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.495 1.495 -0.608 0.00 0.00 +0.023 A ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 20 TORSDOF 10