REMARK Name = BDB054727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.747 -1.679 0.288 0.00 0.00 +0.101 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.283 -0.690 0.795 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.793 -0.409 2.058 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.465 -1.041 3.367 0.00 0.00 +0.066 C ATOM 5 N LIG 1 1.729 0.616 2.090 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 1.940 1.122 0.892 0.00 0.00 +0.109 A ATOM 7 S LIG 1 0.992 0.402 -0.341 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 2.882 2.228 0.624 0.00 0.00 +0.007 A ATOM 9 C LIG 1 3.506 2.864 1.711 0.00 0.00 +0.011 A ATOM 10 C LIG 1 4.407 3.918 1.522 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.709 4.371 0.233 0.00 0.00 +0.055 A ATOM 12 C LIG 1 4.102 3.736 -0.860 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.200 2.682 -0.666 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 5.690 5.496 0.011 0.00 0.00 +0.417 C ATOM 15 F LIG 1 5.267 6.380 -0.936 0.00 0.00 -0.166 F ATOM 16 F LIG 1 5.928 6.237 1.129 0.00 0.00 -0.166 F ATOM 17 F LIG 1 6.905 5.051 -0.411 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -2.160 -1.900 1.470 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 -3.174 3.280 1.705 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.561 1.929 1.179 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -4.648 1.760 0.312 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -5.016 0.492 -0.136 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.257 -0.621 0.225 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -3.135 -0.469 1.042 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.799 0.801 1.526 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -5.419 2.832 -0.049 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.948 3.425 -1.256 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -5.665 2.962 -2.523 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -6.550 2.123 -2.578 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.214 3.594 -3.638 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -4.513 4.254 -3.477 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.198 -3.064 -0.212 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 0.460 -2.961 -1.601 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -0.377 -2.868 -2.732 0.00 0.00 +0.004 A ATOM 35 C LIG 1 0.151 -2.743 -4.019 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.529 -2.705 -4.202 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.374 -2.794 -3.100 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.845 -2.920 -1.812 0.00 0.00 +0.004 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 0.521 -3.965 0.798 0.00 0.00 -0.039 A ATOM 40 C LIG 1 -0.036 -5.219 1.111 0.00 0.00 +0.004 A ATOM 41 C LIG 1 0.579 -6.079 2.026 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.768 -5.704 2.643 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.341 -4.473 2.344 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.725 -3.614 1.428 0.00 0.00 +0.004 A ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 12