REMARK Name = BDB035674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.232 1.894 -0.626 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.359 0.649 -0.868 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.124 -0.469 -0.892 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.778 0.899 -1.156 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.779 -0.013 -1.433 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.073 0.474 -1.670 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.301 1.872 -1.646 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.269 2.790 -1.365 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.002 2.270 -1.118 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.725 2.978 -0.800 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.812 1.246 0.388 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.444 1.072 0.074 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.588 2.128 -0.274 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.115 3.423 -0.262 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.458 3.642 0.045 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.291 2.567 0.354 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -4.770 0.018 0.755 0.00 0.00 +0.059 C ATOM 18 C LIG 1 -5.596 0.176 2.087 0.00 0.00 +0.045 C ATOM 19 C LIG 1 -5.413 -1.335 2.328 0.00 0.00 +0.133 C ATOM 20 C LIG 1 -4.156 -1.257 1.433 0.00 0.00 +0.045 C BRANCH 17 23 ATOM 21 C LIG 1 -3.937 -0.887 -2.255 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -5.275 -0.745 -1.747 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.677 -0.365 -0.494 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.993 -0.393 -0.447 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -7.458 -0.786 -1.678 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -6.416 -0.988 -2.449 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 S LIG 1 -5.139 -1.803 4.032 0.00 0.00 -0.031 S ATOM 28 O LIG 1 -6.371 -1.627 4.779 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 -3.906 -1.210 4.516 0.00 0.00 -0.174 OA ATOM 30 C LIG 1 -4.859 -3.549 3.902 0.00 0.00 +0.194 C ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.517 4.274 -1.328 0.00 0.00 +0.418 C ATOM 32 F LIG 1 4.795 4.625 -1.632 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.721 4.947 -2.204 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.257 4.810 -0.105 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.209 -0.473 -1.999 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.245 -1.655 -1.133 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.463 -2.467 -1.709 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.131 -1.502 0.042 0.00 0.00 +0.017 C ATOM 39 C LIG 1 6.197 -2.892 0.742 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.441 -3.230 -0.101 0.00 0.00 +0.004 C ATOM 41 C LIG 1 7.612 -1.723 -0.375 0.00 0.00 +0.022 C ATOM 42 C LIG 1 5.803 -0.351 0.969 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8