REMARK Name = BDB046441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.625 1.132 -0.896 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.707 1.618 -0.722 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -2.994 1.307 -0.271 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -1.714 0.739 -0.426 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.549 -0.640 -0.255 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.642 -1.454 0.055 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -3.916 -0.901 0.188 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -4.087 0.479 0.045 0.00 0.00 +0.019 A BRANCH 7 9 ATOM 9 C LIG 1 -5.048 -1.798 0.530 0.00 0.00 +0.193 C ATOM 10 O LIG 1 -4.847 -2.763 1.264 0.00 0.00 -0.287 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.417 -1.556 0.007 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -7.509 -1.896 0.815 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -8.810 -1.693 0.354 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.024 -1.162 -0.918 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.938 -0.843 -1.735 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.634 -1.044 -1.278 0.00 0.00 +0.012 A ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 3 17 ATOM 17 C LIG 1 -3.229 2.798 -0.407 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -1.993 3.583 1.686 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -3.317 3.529 0.936 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 3 17 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.344 1.048 0.450 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 2.790 0.596 0.293 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 2.796 -0.718 -0.264 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.015 -1.303 -0.473 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.260 -0.733 -0.196 0.00 0.00 +0.054 A ATOM 25 C LIG 1 6.453 -1.435 -0.453 0.00 0.00 -0.003 A ATOM 26 C LIG 1 6.365 -2.725 -0.999 0.00 0.00 +0.009 A ATOM 27 C LIG 1 5.124 -3.299 -1.278 0.00 0.00 +0.004 A ATOM 28 C LIG 1 3.956 -2.587 -1.015 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 7.752 -0.819 -0.159 0.00 0.00 +0.084 A ATOM 30 C LIG 1 8.125 -0.114 0.923 0.00 0.00 +0.208 A ATOM 31 N LIG 1 9.411 0.330 0.891 0.00 0.00 -0.287 N ATOM 32 H LIG 1 9.860 0.881 1.604 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.124 0.001 -0.237 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.281 0.300 -0.475 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.072 -0.936 -1.300 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 7.361 0.176 2.009 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 7.942 0.565 2.681 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12