REMARK Name = BDB046360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.056 -0.041 0.075 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.115 0.224 -0.800 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.140 0.624 0.133 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -0.425 1.659 1.032 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.680 2.274 1.028 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -2.659 1.854 0.134 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -2.374 0.851 -0.793 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -0.860 -0.882 -1.802 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -0.800 -2.860 -0.189 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.473 -2.226 -1.399 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -3.865 2.515 0.168 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.006 1.745 0.127 0.00 0.00 +0.128 A ATOM 13 C LIG 1 -6.023 2.163 -0.728 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -7.218 1.442 -0.796 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.415 0.304 0.003 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -6.389 -0.089 0.878 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -5.194 0.631 0.946 0.00 0.00 +0.046 A BRANCH 15 18 ATOM 18 C LIG 1 -8.707 -0.493 -0.048 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -9.891 0.335 0.456 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -8.982 -1.042 -1.450 0.00 0.00 +0.012 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 1.962 0.134 1.164 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 3.106 -0.857 0.968 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 4.090 -0.842 2.132 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 4.609 0.463 2.378 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 5.700 0.893 1.677 0.00 0.00 +0.121 A ATOM 26 C LIG 1 6.365 0.196 0.667 0.00 0.00 +0.054 A ATOM 27 C LIG 1 7.479 0.762 0.020 0.00 0.00 -0.003 A ATOM 28 C LIG 1 7.914 2.039 0.395 0.00 0.00 +0.009 A ATOM 29 C LIG 1 7.252 2.739 1.401 0.00 0.00 +0.004 A ATOM 30 C LIG 1 6.151 2.165 2.037 0.00 0.00 +0.045 A BRANCH 27 31 ATOM 31 C LIG 1 8.177 0.011 -1.018 0.00 0.00 +0.084 A ATOM 32 C LIG 1 8.800 -1.174 -0.918 0.00 0.00 +0.208 A ATOM 33 N LIG 1 9.335 -1.619 -2.084 0.00 0.00 -0.287 N ATOM 34 H LIG 1 9.833 -2.494 -2.154 0.00 0.00 +0.172 HD ATOM 35 C LIG 1 9.167 -0.803 -3.174 0.00 0.00 +0.291 A ATOM 36 O LIG 1 9.562 -1.000 -4.309 0.00 0.00 -0.260 OA ATOM 37 S LIG 1 8.260 0.626 -2.647 0.00 0.00 -0.023 S BRANCH 32 38 ATOM 38 O LIG 1 8.966 -1.960 0.177 0.00 0.00 -0.493 OA ATOM 39 H LIG 1 8.632 -1.471 0.951 0.00 0.00 +0.294 HD ENDBRANCH 32 38 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13