REMARK Name = BDB061833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.991 2.635 0.127 0.00 0.00 -0.307 N ATOM 2 H LIG 1 1.222 2.334 -0.813 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.025 1.991 0.801 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.208 2.102 2.009 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.892 1.094 -0.013 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.114 1.325 -1.379 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -1.933 0.438 -2.108 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.341 0.380 -3.468 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.139 -0.729 -3.620 0.00 0.00 +0.087 A ATOM 10 N LIG 1 -3.257 -1.338 -2.394 0.00 0.00 -0.342 N ATOM 11 C LIG 1 -2.517 -0.649 -1.450 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.318 -0.880 -0.080 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.502 0.010 0.625 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 -4.007 -2.569 -2.160 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 -5.346 -2.312 -1.514 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -5.627 -2.822 -0.238 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -6.867 -2.588 0.350 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -7.119 -3.083 1.569 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -7.847 -1.856 -0.308 0.00 0.00 +0.038 A ATOM 20 C LIG 1 -7.585 -1.350 -1.579 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -6.343 -1.578 -2.179 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 1.984 3.408 0.834 0.00 0.00 +0.140 C BRANCH 22 26 ATOM 23 C LIG 1 5.282 0.879 2.020 0.00 0.00 +0.048 A ATOM 24 C LIG 1 5.241 1.372 0.717 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.185 2.204 0.296 0.00 0.00 +0.061 A ATOM 26 C LIG 1 3.167 2.544 1.218 0.00 0.00 -0.019 A ATOM 27 C LIG 1 3.216 2.014 2.520 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.265 1.186 2.917 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 4.158 2.704 -1.129 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.151 2.196 -1.911 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.992 2.404 -1.771 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.287 4.058 -1.206 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 23 33 ATOM 33 N LIG 1 6.320 -0.013 2.413 0.00 0.00 -0.221 N ATOM 34 H LIG 1 7.256 0.230 2.081 0.00 0.00 +0.173 HD BRANCH 33 36 ATOM 35 C LIG 1 5.462 -2.196 3.728 0.00 0.00 +0.218 C ATOM 36 S LIG 1 6.058 -1.665 2.139 0.00 0.00 +0.040 S ATOM 37 O LIG 1 5.020 -1.846 1.150 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 7.378 -2.231 1.953 0.00 0.00 -0.155 OA ENDBRANCH 33 36 ENDBRANCH 23 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 8