REMARK Name = BDB051686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.372 0.276 -0.468 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.743 -0.737 -1.205 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.525 -1.290 -0.748 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.343 -2.309 -1.227 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.416 -2.422 -0.366 0.00 0.00 +0.030 A ATOM 6 N LIG 1 -1.229 -1.482 0.634 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.608 -3.317 -0.427 0.00 0.00 +0.065 C ATOM 8 C LIG 1 -0.042 -0.791 0.429 0.00 0.00 +0.051 A ATOM 9 C LIG 1 0.569 0.241 1.164 0.00 0.00 +0.027 A ATOM 10 C LIG 1 1.780 0.766 0.698 0.00 0.00 +0.015 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 4.540 1.289 -0.022 0.00 0.00 -0.305 N ATOM 12 H LIG 1 4.382 1.006 0.934 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 3.662 0.818 -0.978 0.00 0.00 +0.245 C ATOM 14 O LIG 1 3.905 0.800 -2.179 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 5.910 1.647 -0.368 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 6.808 0.445 -0.113 0.00 0.00 -0.027 A ATOM 17 C LIG 1 7.137 -0.402 -1.184 0.00 0.00 +0.005 A ATOM 18 C LIG 1 7.938 -1.528 -0.988 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.414 -1.831 0.285 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.082 -1.013 1.363 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.279 0.114 1.168 0.00 0.00 +0.005 A ENDBRANCH 15 16 BRANCH 15 23 ATOM 22 C LIG 1 7.673 3.468 -0.039 0.00 0.00 +0.006 C ATOM 23 C LIG 1 6.310 2.932 0.381 0.00 0.00 +0.024 C ENDBRANCH 15 23 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 4 24 ATOM 24 S LIG 1 -0.091 -3.245 -2.686 0.00 0.00 -0.126 S ATOM 25 C LIG 1 1.207 -4.364 -2.114 0.00 0.00 +0.090 C ENDBRANCH 4 24 BRANCH 6 26 ATOM 26 C LIG 1 -2.127 -1.266 1.771 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.390 -0.530 1.392 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -3.347 0.704 0.729 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.527 1.377 0.397 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.779 0.837 0.721 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -5.819 -0.389 1.401 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -4.640 -1.063 1.736 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -7.021 1.539 0.364 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.919 1.067 -0.613 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -9.132 1.728 -0.860 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.450 2.890 -0.159 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.563 3.388 0.791 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.364 2.718 1.053 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.652 -0.142 -1.415 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -8.412 -1.080 -1.562 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -6.479 -0.053 -2.063 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -6.404 -0.889 -2.567 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 10