REMARK Name = BDB046361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 2.576 0.626 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.225 1.405 0.953 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.687 0.168 0.493 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.856 0.081 -0.268 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.578 1.234 -0.567 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.111 2.476 -0.143 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.475 3.949 1.066 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 1.541 4.201 -0.476 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.193 4.761 -0.048 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 0.917 1.585 1.686 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 1.541 0.456 2.292 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.633 -0.130 1.404 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 3.679 0.912 1.014 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 4.725 0.306 0.252 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.809 -0.207 0.908 0.00 0.00 +0.121 A ATOM 16 C LIG 1 6.830 -0.665 0.065 0.00 0.00 +0.054 A ATOM 17 C LIG 1 8.010 -1.228 0.577 0.00 0.00 -0.003 A ATOM 18 C LIG 1 8.145 -1.325 1.969 0.00 0.00 +0.009 A ATOM 19 C LIG 1 7.131 -0.874 2.816 0.00 0.00 +0.004 A ATOM 20 C LIG 1 5.965 -0.318 2.287 0.00 0.00 +0.045 A BRANCH 17 21 ATOM 21 C LIG 1 9.058 -1.707 -0.330 0.00 0.00 +0.084 A ATOM 22 C LIG 1 9.548 -1.121 -1.436 0.00 0.00 +0.208 A ATOM 23 N LIG 1 10.520 -1.834 -2.068 0.00 0.00 -0.287 N ATOM 24 H LIG 1 10.999 -1.556 -2.908 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 10.845 -3.036 -1.487 0.00 0.00 +0.291 A ATOM 26 O LIG 1 11.681 -3.830 -1.883 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 9.842 -3.245 -0.050 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 9.178 0.079 -1.953 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 9.732 0.252 -2.729 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -3.715 1.224 -1.342 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.674 0.284 -1.040 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -5.225 -0.425 -2.105 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -6.227 -1.369 -1.870 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -6.696 -1.599 -0.569 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -6.149 -0.863 0.492 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.148 0.082 0.258 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -7.784 -2.615 -0.314 0.00 0.00 +0.038 C BRANCH 37 38 ATOM 38 C LIG 1 -9.152 -1.991 0.027 0.00 0.00 -0.013 C ATOM 39 C LIG 1 -9.751 -1.235 -1.162 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -10.121 -3.085 0.483 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14