REMARK Name = BDB042851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.338 0.550 0.775 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.029 0.503 0.090 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.873 -0.257 1.058 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.011 -1.771 0.764 0.00 0.00 +0.094 C ATOM 5 N LIG 1 2.226 -1.448 -0.035 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 2.396 -0.229 0.810 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.337 0.117 2.428 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.167 0.142 2.182 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -2.925 2.037 -0.358 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -1.954 1.810 0.627 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -1.546 2.818 1.433 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -2.136 4.005 1.223 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -3.049 4.276 0.274 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -3.441 3.274 -0.544 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -3.373 1.101 -1.265 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.562 -0.453 0.228 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -3.673 -0.159 -0.814 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.076 -1.209 -1.518 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -3.309 -2.532 -1.139 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.154 -2.801 -0.070 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.367 -4.072 0.294 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.784 -1.778 0.619 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.392 1.208 0.403 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.275 0.594 0.976 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.844 0.851 2.098 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.989 0.816 -0.897 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.467 0.448 -0.769 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.789 1.889 -1.967 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.858 1.863 2.310 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.982 2.321 1.153 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.322 -2.413 0.181 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.087 -3.837 -0.442 0.00 0.00 -0.000 C ATOM 33 C LIG 1 2.039 -4.673 0.304 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.757 -3.842 -1.936 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.685 -1.834 -0.309 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.658 -0.991 -1.598 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.010 -0.963 -2.323 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 7.134 -0.458 -1.535 0.00 0.00 -0.314 NA ATOM 39 H LIG 1 7.183 -0.940 -0.642 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 7.104 0.993 -1.348 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 C LIG 1 8.414 1.446 -0.725 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 S LIG 1 8.472 3.208 -0.470 0.00 0.00 -0.033 S ATOM 43 O LIG 1 7.987 3.871 -1.665 0.00 0.00 -0.175 OA ATOM 44 O LIG 1 9.780 3.524 0.070 0.00 0.00 -0.175 OA ATOM 45 C LIG 1 7.293 3.502 0.829 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15