REMARK Name = BDB048189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.374 0.083 0.297 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.014 0.227 0.237 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.649 0.964 -0.786 0.00 0.00 -0.025 A ATOM 4 C LIG 1 0.851 1.572 -1.775 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.545 1.407 -1.716 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.151 0.671 -0.693 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.824 -0.660 1.355 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.237 -0.753 1.560 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -2.813 -1.946 0.798 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -4.846 -4.226 2.269 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.083 -2.977 1.526 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.290 -2.026 0.920 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.087 -1.046 0.370 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.319 -1.431 0.648 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.387 -2.605 1.352 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.586 -0.776 0.332 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -7.582 0.515 -0.221 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.779 1.169 -0.523 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.997 0.536 -0.281 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.020 -0.747 0.259 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.822 -1.398 0.565 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 3.162 1.041 -0.760 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 N LIG 1 3.637 1.662 0.482 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 3.260 2.591 0.676 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 5.295 1.609 0.777 0.00 0.00 +0.034 S ATOM 26 O LIG 1 5.527 2.670 1.734 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 5.951 1.586 -0.512 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 5.457 0.015 1.598 0.00 0.00 +0.220 C BRANCH 28 29 ATOM 29 C LIG 1 6.902 -0.213 1.955 0.00 0.00 -0.025 A ATOM 30 C LIG 1 7.395 0.176 3.208 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.736 -0.026 3.535 0.00 0.00 +0.000 A ATOM 32 C LIG 1 9.600 -0.615 2.612 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.122 -1.001 1.361 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.780 -0.801 1.033 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 4 35 ATOM 35 C LIG 1 1.415 2.371 -2.927 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 1.841 1.475 -4.081 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 C LIG 1 2.373 2.304 -5.209 0.00 0.00 +0.305 C ATOM 38 O LIG 1 3.546 2.522 -5.450 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.399 2.837 -5.968 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 1.882 3.345 -6.655 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 14