REMARK Name = BDB052035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 -0.801 -0.494 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.847 0.569 -0.329 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.321 1.345 -0.518 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.423 -0.176 -0.808 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.393 -1.210 -0.800 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -4.778 -3.748 -0.263 0.00 0.00 +0.155 A ATOM 7 C LIG 1 -3.838 -3.754 -1.298 0.00 0.00 +0.165 A ATOM 8 F LIG 1 -3.896 -4.695 -2.254 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -2.828 -2.797 -1.372 0.00 0.00 +0.052 A ATOM 10 C LIG 1 -2.745 -1.795 -0.403 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.672 -1.792 0.649 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -4.686 -2.758 0.716 0.00 0.00 +0.049 A BRANCH 6 14 ATOM 13 C LIG 1 -6.682 -4.770 0.737 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.721 -4.738 -0.309 0.00 0.00 -0.492 OA ENDBRANCH 6 14 ENDBRANCH 1 10 BRANCH 2 15 ATOM 15 C LIG 1 -3.039 1.386 -0.087 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -3.128 2.219 1.034 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -4.279 2.980 1.260 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -5.360 2.924 0.376 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -5.277 2.096 -0.743 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.124 1.333 -0.972 0.00 0.00 +0.012 A BRANCH 18 21 ATOM 21 O LIG 1 -6.415 3.718 0.724 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.555 3.708 -0.117 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -7.248 4.136 -1.361 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -8.480 4.548 0.399 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -8.100 2.475 -0.185 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 4 26 ATOM 26 C LIG 1 1.895 -0.258 -1.088 0.00 0.00 +0.291 C BRANCH 26 27 ATOM 27 O LIG 1 2.577 0.078 0.121 0.00 0.00 -0.485 OA BRANCH 27 28 ATOM 28 C LIG 1 3.943 0.094 0.080 0.00 0.00 +0.122 A ATOM 29 C LIG 1 4.740 -0.239 -1.014 0.00 0.00 +0.052 A ATOM 30 C LIG 1 6.144 -0.179 -0.922 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.983 -0.541 -2.119 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.752 0.220 0.283 0.00 0.00 +0.124 A ATOM 33 C LIG 1 5.948 0.546 1.376 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.555 0.482 1.271 0.00 0.00 +0.049 A BRANCH 32 35 ATOM 35 O LIG 1 8.121 0.245 0.270 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 8.803 0.727 1.416 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 8.736 2.229 1.633 0.00 0.00 +0.343 C ATOM 38 O LIG 1 8.517 2.788 2.697 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 8.983 2.949 0.520 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 8.890 3.881 0.804 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 12