REMARK Name = BDB047943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.112 3.278 -0.363 0.00 0.00 +0.215 C ATOM 2 N LIG 1 0.849 4.287 -0.322 0.00 0.00 -0.301 N ATOM 3 C LIG 1 0.731 5.496 0.479 0.00 0.00 +0.132 C ATOM 4 O LIG 1 0.136 2.175 -0.853 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.185 3.968 -0.836 0.00 0.00 +0.148 C BRANCH 5 6 ATOM 6 C LIG 1 3.031 3.133 0.132 0.00 0.00 +0.248 C BRANCH 6 7 ATOM 7 O LIG 1 4.326 2.958 -0.448 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 5.181 2.109 0.197 0.00 0.00 +0.121 A ATOM 9 C LIG 1 4.978 1.535 1.452 0.00 0.00 +0.046 A ATOM 10 C LIG 1 5.938 0.673 1.994 0.00 0.00 +0.007 A ATOM 11 C LIG 1 7.116 0.376 1.293 0.00 0.00 -0.042 A ATOM 12 C LIG 1 7.315 0.959 0.034 0.00 0.00 +0.007 A ATOM 13 C LIG 1 6.356 1.821 -0.503 0.00 0.00 +0.046 A BRANCH 11 14 ATOM 14 C LIG 1 8.134 -0.579 1.873 0.00 0.00 +0.083 C BRANCH 14 15 ATOM 15 C LIG 1 7.874 -2.010 1.518 0.00 0.00 +0.058 A ATOM 16 C LIG 1 8.456 -2.764 0.572 0.00 0.00 +0.204 A ATOM 17 N LIG 1 8.035 -4.055 0.541 0.00 0.00 -0.287 N ATOM 18 H LIG 1 8.395 -4.723 -0.122 0.00 0.00 +0.172 HD ATOM 19 C LIG 1 7.094 -4.413 1.469 0.00 0.00 +0.291 A ATOM 20 O LIG 1 6.586 -5.509 1.624 0.00 0.00 -0.260 OA ATOM 21 S LIG 1 6.731 -2.980 2.441 0.00 0.00 -0.028 S BRANCH 16 22 ATOM 22 O LIG 1 9.401 -2.418 -0.338 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 9.565 -1.462 -0.278 0.00 0.00 +0.294 HD ENDBRANCH 16 22 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.481 3.599 0.224 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -2.459 2.425 0.153 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 -2.987 2.177 -1.266 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 -3.971 0.998 -1.378 0.00 0.00 +0.014 C BRANCH 27 28 ATOM 28 C LIG 1 -3.325 -0.370 -1.700 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 -4.358 -1.363 -2.288 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -5.588 -1.625 -1.414 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 S LIG 1 -6.645 -2.880 -2.213 0.00 0.00 -0.088 S BRANCH 31 32 ATOM 32 C LIG 1 -7.929 -2.908 -1.013 0.00 0.00 +0.190 C ATOM 33 O LIG 1 -8.629 -1.922 -0.808 0.00 0.00 -0.285 OA BRANCH 32 34 ATOM 34 C LIG 1 -8.101 -4.242 -0.325 0.00 0.00 +0.097 C BRANCH 34 35 ATOM 35 C LIG 1 -9.060 -4.141 0.859 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 -8.484 -3.289 1.956 0.00 0.00 +0.305 C ATOM 37 O LIG 1 -7.332 -2.897 2.049 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -9.393 -3.002 2.910 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -8.907 -2.438 3.548 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 S LIG 1 -2.501 -1.095 -0.224 0.00 0.00 -0.085 S BRANCH 40 42 ATOM 41 C LIG 1 0.197 -1.382 -0.686 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -1.163 -1.910 -1.035 0.00 0.00 +0.187 C ATOM 43 O LIG 1 -1.356 -2.822 -1.834 0.00 0.00 -0.286 OA ENDBRANCH 40 42 ENDBRANCH 28 40 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 22