REMARK Name = BDB006513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -1.669 1.836 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.865 -0.471 1.604 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.488 0.723 0.914 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.587 1.584 0.921 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.542 2.848 0.306 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.353 3.243 -0.315 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.234 2.410 -0.322 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -3.608 0.933 1.594 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.298 1.141 0.275 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.175 -0.306 2.030 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.043 -1.247 2.796 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.002 2.894 -0.999 0.00 0.00 +0.244 C ATOM 13 N LIG 1 2.195 2.370 -0.540 0.00 0.00 -0.308 N ATOM 14 H LIG 1 2.178 1.904 0.357 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 0.929 3.734 -1.889 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 3.479 2.858 -1.032 0.00 0.00 +0.075 C ATOM 17 C LIG 1 3.930 4.062 -0.204 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 18 C LIG 1 4.553 1.761 -1.071 0.00 0.00 +0.028 C ATOM 19 C LIG 1 4.944 1.153 0.277 0.00 0.00 +0.116 C ATOM 20 N LIG 1 5.427 -0.173 -0.052 0.00 0.00 -0.267 N ATOM 21 C LIG 1 6.112 -0.947 0.849 0.00 0.00 +0.403 C ATOM 22 O LIG 1 6.327 -0.605 2.006 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 5.171 -0.519 -1.438 0.00 0.00 +0.111 C ATOM 24 C LIG 1 4.165 0.526 -1.899 0.00 0.00 +0.026 C BRANCH 21 25 ATOM 25 O LIG 1 6.512 -2.122 0.300 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 7.272 -2.984 1.152 0.00 0.00 +0.269 C BRANCH 26 27 ATOM 27 C LIG 1 8.738 -2.839 0.831 0.00 0.00 -0.010 A ATOM 28 C LIG 1 9.316 -3.573 -0.214 0.00 0.00 +0.007 A ATOM 29 C LIG 1 10.669 -3.422 -0.519 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.455 -2.530 0.211 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.887 -1.784 1.242 0.00 0.00 +0.000 A ATOM 32 C LIG 1 9.534 -1.934 1.549 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 33 ATOM 33 C LIG 1 -4.932 1.505 1.848 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 -6.008 0.920 0.965 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -5.886 0.910 -0.431 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.905 0.386 -1.233 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -8.079 -0.135 -0.669 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -8.201 -0.110 0.728 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.184 0.413 1.534 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -9.149 -0.689 -1.515 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -10.473 -0.232 -1.403 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -11.488 -0.761 -2.205 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -11.197 -1.758 -3.133 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -9.892 -2.226 -3.260 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -8.877 -1.695 -2.459 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9