REMARK Name = BDB063280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.498 -1.603 0.064 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.285 -2.393 0.366 0.00 0.00 +0.107 C ATOM 3 C LIG 1 -1.045 -1.584 0.386 0.00 0.00 +0.090 C ATOM 4 N LIG 1 -1.262 -0.873 -0.905 0.00 0.00 -0.304 N ATOM 5 C LIG 1 -0.056 -0.755 -1.753 0.00 0.00 +0.122 C ATOM 6 C LIG 1 1.192 -0.500 -0.880 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.169 0.155 -0.908 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -2.751 0.879 -2.371 0.00 0.00 -0.052 S ATOM 9 C LIG 1 -3.781 1.919 -1.476 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -3.630 1.642 -0.122 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -4.386 2.380 0.810 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -5.270 3.370 0.363 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.422 3.636 -1.003 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -4.664 2.910 -1.941 0.00 0.00 +0.029 A ATOM 15 N LIG 1 -2.726 0.641 0.180 0.00 0.00 -0.225 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.362 4.722 -1.472 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -5.737 5.925 -1.600 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -7.406 4.930 -0.622 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.919 4.457 -2.687 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 C LIG 1 2.136 -1.097 1.290 0.00 0.00 +0.119 C BRANCH 20 24 ATOM 21 C LIG 1 6.922 -1.438 -0.268 0.00 0.00 +0.044 C ATOM 22 C LIG 1 5.798 -0.619 0.295 0.00 0.00 -0.050 A ATOM 23 C LIG 1 4.554 -1.209 0.550 0.00 0.00 +0.008 A ATOM 24 C LIG 1 3.481 -0.448 1.036 0.00 0.00 -0.033 A ATOM 25 C LIG 1 3.666 0.923 1.260 0.00 0.00 +0.009 A ATOM 26 C LIG 1 4.900 1.535 0.996 0.00 0.00 -0.036 A ATOM 27 C LIG 1 5.957 0.756 0.506 0.00 0.00 +0.007 A BRANCH 26 28 ATOM 28 C LIG 1 5.075 3.020 1.211 0.00 0.00 +0.155 C BRANCH 28 29 ATOM 29 C LIG 1 4.482 3.873 0.116 0.00 0.00 +0.309 C ATOM 30 O LIG 1 3.762 3.534 -0.807 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 4.816 5.175 0.262 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 4.369 5.614 -0.492 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 20 24 ENDBRANCH 1 20 BRANCH 3 33 ATOM 33 C LIG 1 -2.256 -2.490 0.724 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 -2.561 -3.602 -0.306 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -2.074 -4.968 0.186 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -4.066 -3.675 -0.581 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 9