REMARK Name = BDB052943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 -0.845 1.020 0.00 0.00 +0.090 C ATOM 2 N LIG 1 -0.606 -0.276 1.899 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.967 3.385 -1.094 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -3.285 2.035 -0.514 0.00 0.00 -0.008 A ATOM 5 C LIG 1 -4.611 1.568 -0.444 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -4.874 0.310 0.110 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.830 -0.488 0.588 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -2.515 -0.033 0.505 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -2.243 1.228 -0.032 0.00 0.00 +0.016 A BRANCH 5 10 ATOM 10 O LIG 1 -5.564 2.421 -0.938 0.00 0.00 -0.481 OA BRANCH 10 11 ATOM 11 C LIG 1 -6.925 1.981 -0.888 0.00 0.00 +0.349 C BRANCH 11 12 ATOM 12 C LIG 1 -7.805 3.066 -1.486 0.00 0.00 +0.343 C ATOM 13 O LIG 1 -9.020 2.978 -1.591 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.113 4.155 -1.900 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -6.155 4.019 -1.724 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 16 ATOM 16 C LIG 1 -1.177 -2.281 0.502 0.00 0.00 +0.042 C ATOM 17 C LIG 1 -1.673 -2.522 -0.930 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -1.302 -3.921 -1.425 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -1.399 -4.998 -0.342 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.284 -4.573 0.822 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.750 -3.307 1.495 0.00 0.00 +0.010 C ENDBRANCH 1 16 BRANCH 2 22 ATOM 22 O LIG 1 0.427 -1.129 2.319 0.00 0.00 -0.388 OA BRANCH 22 23 ATOM 23 C LIG 1 1.339 -0.408 3.152 0.00 0.00 +0.307 C BRANCH 23 24 ATOM 24 C LIG 1 2.357 0.240 2.274 0.00 0.00 +0.052 A ATOM 25 C LIG 1 2.430 1.546 1.827 0.00 0.00 +0.053 A ATOM 26 C LIG 1 1.477 2.647 2.124 0.00 0.00 +0.066 C ATOM 27 N LIG 1 3.521 1.822 1.017 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 4.263 0.745 0.836 0.00 0.00 +0.109 A ATOM 29 S LIG 1 3.682 -0.653 1.658 0.00 0.00 -0.068 S BRANCH 28 30 ATOM 30 C LIG 1 5.492 0.726 0.013 0.00 0.00 +0.007 A ATOM 31 C LIG 1 6.240 -0.434 -0.244 0.00 0.00 +0.011 A ATOM 32 C LIG 1 7.397 -0.389 -1.033 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.836 0.818 -1.593 0.00 0.00 +0.055 A ATOM 34 C LIG 1 7.102 1.982 -1.337 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.946 1.932 -0.549 0.00 0.00 +0.011 A BRANCH 33 36 ATOM 36 C LIG 1 9.096 0.869 -2.423 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.077 1.853 -3.366 0.00 0.00 -0.166 F ATOM 38 F LIG 1 10.205 1.096 -1.667 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.335 -0.288 -3.101 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11