REMARK Name = BDB061575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.938 0.944 0.836 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.963 2.317 1.019 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.261 2.903 1.294 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.407 2.199 1.415 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.332 0.879 1.228 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.201 0.219 0.953 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.051 -0.389 -0.861 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -4.370 -1.475 -0.041 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -3.588 -1.763 1.086 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.470 -0.963 1.355 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.124 0.125 0.524 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.920 0.384 -0.602 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -5.922 0.697 -1.619 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.788 -0.095 -1.979 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -5.492 -2.221 -0.309 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -5.157 -3.299 -1.183 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -3.989 -2.833 1.843 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -3.214 -3.159 2.988 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -2.173 3.072 0.967 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -3.158 3.685 0.942 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.467 4.664 1.533 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 0.673 5.096 -0.126 0.00 0.00 +0.215 A ATOM 23 N LIG 1 1.303 6.230 -0.545 0.00 0.00 -0.223 N ATOM 24 C LIG 1 1.920 7.279 0.218 0.00 0.00 +0.177 C ATOM 25 N LIG 1 1.289 6.277 -1.889 0.00 0.00 -0.043 NA ATOM 26 N LIG 1 0.646 5.179 -2.269 0.00 0.00 -0.022 NA ATOM 27 N LIG 1 0.252 4.436 -1.182 0.00 0.00 -0.101 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 28 ATOM 28 S LIG 1 2.833 -0.039 1.401 0.00 0.00 -0.081 S BRANCH 28 29 ATOM 29 C LIG 1 2.513 -1.348 0.182 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 3.736 -2.209 -0.028 0.00 0.00 -0.037 A ATOM 31 C LIG 1 4.679 -1.879 -1.015 0.00 0.00 +0.016 A ATOM 32 C LIG 1 5.830 -2.661 -1.206 0.00 0.00 +0.055 A ATOM 33 C LIG 1 6.025 -3.791 -0.397 0.00 0.00 +0.012 A ATOM 34 C LIG 1 5.098 -4.122 0.592 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.962 -3.334 0.777 0.00 0.00 +0.004 A BRANCH 32 36 ATOM 36 C LIG 1 6.832 -2.316 -2.280 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.122 -2.466 -1.869 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.698 -3.102 -3.385 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.732 -1.031 -2.723 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 11