REMARK Name = BDB006528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.420 3.424 0.422 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.718 2.132 -0.258 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.023 0.915 -0.140 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.611 -0.047 -0.928 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.140 -1.370 -1.007 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.005 -1.711 -0.281 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.671 -0.764 0.496 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.701 0.569 -1.521 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.180 0.547 0.585 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.775 1.890 -1.123 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.855 2.815 -1.576 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.889 -1.191 1.239 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.833 -0.211 1.466 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.771 0.639 0.923 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.026 -2.361 1.575 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.131 -0.526 2.051 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -5.017 -0.816 3.552 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.102 0.614 1.783 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -7.242 0.432 0.985 0.00 0.00 +0.126 A ATOM 20 C LIG 1 -8.146 1.479 0.777 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.896 2.738 1.320 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.753 2.948 2.086 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.865 1.895 2.319 0.00 0.00 +0.009 A BRANCH 19 24 ATOM 24 O LIG 1 -7.509 -0.813 0.480 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 -7.538 -0.854 -0.956 0.00 0.00 +0.167 C ATOM 26 C LIG 1 -6.307 -1.617 -1.437 0.00 0.00 +0.051 C ATOM 27 C LIG 1 -8.815 -1.576 -1.370 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 2.606 -0.080 -2.473 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 3.962 -0.401 -1.889 0.00 0.00 -0.028 A ATOM 30 C LIG 1 4.102 -1.032 -0.645 0.00 0.00 +0.006 A ATOM 31 C LIG 1 5.369 -1.328 -0.135 0.00 0.00 +0.009 A ATOM 32 C LIG 1 6.527 -1.016 -0.860 0.00 0.00 -0.017 A ATOM 33 C LIG 1 6.386 -0.411 -2.115 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.120 -0.108 -2.625 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 7.855 -1.339 -0.325 0.00 0.00 -0.004 A ATOM 36 C LIG 1 8.563 -0.495 0.554 0.00 0.00 +0.067 A ATOM 37 C LIG 1 9.814 -0.890 1.062 0.00 0.00 +0.015 A ATOM 38 C LIG 1 10.369 -2.117 0.701 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.684 -2.956 -0.171 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.440 -2.571 -0.676 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 8.033 0.837 0.940 0.00 0.00 +0.337 C ATOM 42 O LIG 1 7.413 1.620 0.248 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 8.322 1.125 2.224 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 7.897 1.997 2.363 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10