REMARK Name = BDB041566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.153 -0.604 -0.017 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.358 0.527 0.094 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.642 1.710 0.075 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.023 0.051 0.249 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.179 0.796 0.401 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.397 0.109 0.525 0.00 0.00 -0.028 A ATOM 7 C LIG 1 -3.394 -1.310 0.490 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -2.207 -2.053 0.339 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.021 -1.339 0.220 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.382 -1.834 0.047 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.423 -2.025 -0.394 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.092 -1.903 -0.252 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.549 -0.668 -0.183 0.00 0.00 +0.130 A ATOM 14 C LIG 1 3.334 0.478 -0.271 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.726 0.393 -0.452 0.00 0.00 -0.030 A ATOM 16 C LIG 1 5.245 -0.908 -0.516 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.649 1.696 -0.558 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.762 1.727 -1.645 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.413 3.098 -1.986 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.095 2.880 -1.405 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.099 2.183 0.835 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 7.227 1.390 1.406 0.00 0.00 +0.134 A ATOM 23 N LIG 1 8.489 1.872 1.651 0.00 0.00 -0.320 N ATOM 24 C LIG 1 8.982 3.204 1.431 0.00 0.00 +0.151 C ATOM 25 C LIG 1 9.207 0.826 2.143 0.00 0.00 +0.224 A ATOM 26 N LIG 1 8.444 -0.239 2.203 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 7.197 0.118 1.753 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 5.029 -3.293 -0.476 0.00 0.00 -0.329 N ATOM 29 H LIG 1 5.817 -3.295 0.170 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 3.397 -4.815 -1.515 0.00 0.00 +0.024 C ATOM 31 C LIG 1 4.154 -4.439 -0.250 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 -2.217 -3.558 0.299 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -1.771 -4.040 -0.894 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.409 -4.108 1.246 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.447 -4.108 0.488 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 -4.697 0.905 0.719 0.00 0.00 +0.097 C BRANCH 36 37 ATOM 37 N LIG 1 -5.849 0.373 -0.069 0.00 0.00 -0.294 NA ATOM 38 C LIG 1 -7.092 1.136 0.187 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -8.154 0.940 -0.907 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -9.478 1.598 -0.521 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -7.645 1.490 -2.247 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -6.124 1.413 -2.354 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -5.561 0.266 -1.518 0.00 0.00 +0.085 C ENDBRANCH 36 37 BRANCH 36 44 ATOM 44 C LIG 1 -4.941 1.131 2.251 0.00 0.00 +0.092 C BRANCH 44 45 ATOM 45 S LIG 1 -4.967 -0.311 3.393 0.00 0.00 -0.162 S ATOM 46 C LIG 1 -6.524 -1.093 2.920 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 6 36 TORSDOF 11