REMARK Name = BDB006542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.327 -0.037 -3.368 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.765 0.549 -2.119 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.342 0.477 -0.812 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.489 1.149 0.066 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.770 1.247 1.440 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.943 0.657 1.922 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.822 -0.007 1.065 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.577 1.619 -0.683 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.521 -0.113 -0.302 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.413 1.273 -2.012 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.393 1.639 -3.075 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.053 -0.609 1.650 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -5.116 -0.786 0.799 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -5.104 -0.435 -0.152 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.099 -0.899 2.841 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.385 -1.352 1.232 0.00 0.00 +0.119 C ATOM 17 C LIG 1 -6.295 -2.876 1.310 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 18 C LIG 1 -7.490 -0.940 0.267 0.00 0.00 +0.062 A ATOM 19 N LIG 1 -7.127 -0.655 -1.015 0.00 0.00 -0.243 NA ATOM 20 C LIG 1 -8.107 -0.298 -1.875 0.00 0.00 +0.107 A ATOM 21 BR LIG 1 -7.600 0.102 -3.658 0.00 0.00 -0.029 Br ATOM 22 C LIG 1 -9.444 -0.210 -1.521 0.00 0.00 +0.035 A ATOM 23 C LIG 1 -9.800 -0.507 -0.210 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.813 -0.877 0.699 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 1.682 2.415 -0.145 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 2.960 1.625 -0.001 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.144 2.089 -0.592 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.343 1.384 -0.440 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.392 0.205 0.317 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.208 -0.252 0.912 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.009 0.449 0.759 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.646 -0.544 0.478 0.00 0.00 -0.004 A ATOM 33 C LIG 1 7.724 -0.080 1.254 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.907 -0.824 1.383 0.00 0.00 +0.015 A ATOM 35 C LIG 1 9.032 -2.046 0.726 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.979 -2.523 -0.051 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.800 -1.782 -0.172 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 7.648 1.205 1.977 0.00 0.00 +0.337 C ATOM 39 O LIG 1 6.948 1.403 2.951 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.475 2.120 1.426 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.936 1.806 0.625 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8