REMARK Name = BDB006538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 -0.874 -4.868 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.361 -0.097 -3.617 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.267 0.027 -2.518 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.661 0.840 -1.558 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.302 1.160 -0.347 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.578 0.638 -0.109 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -3.196 -0.189 -1.047 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.579 1.202 -2.057 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.556 -0.486 -2.259 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.770 0.644 -3.308 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.013 0.847 -4.107 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.551 -0.757 -0.816 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.851 -1.101 0.485 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.172 -0.941 1.214 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.322 -0.913 -1.755 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.180 -1.537 0.878 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -6.078 -2.752 1.801 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.934 -0.357 1.463 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -6.949 -0.057 2.829 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -7.643 1.068 3.262 0.00 0.00 +0.107 A ATOM 21 BR LIG 1 -7.663 1.466 5.118 0.00 0.00 -0.029 Br ATOM 22 N LIG 1 -8.303 1.907 2.438 0.00 0.00 -0.248 NA ATOM 23 C LIG 1 -8.267 1.614 1.122 0.00 0.00 +0.112 A ATOM 24 C LIG 1 -7.605 0.516 0.596 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 1.520 2.095 -1.378 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 2.694 1.369 -0.764 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.996 1.845 -0.974 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.093 1.212 -0.383 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.917 0.093 0.444 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.615 -0.378 0.658 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.517 0.255 0.069 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.071 -0.582 1.052 0.00 0.00 -0.004 A ATOM 33 C LIG 1 6.788 -0.064 2.151 0.00 0.00 +0.067 A ATOM 34 C LIG 1 7.910 -0.751 2.650 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.325 -1.950 2.071 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.622 -2.474 0.992 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.509 -1.797 0.488 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 6.363 1.185 2.833 0.00 0.00 +0.337 C ATOM 39 O LIG 1 5.231 1.598 2.995 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 7.423 1.882 3.288 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.015 2.675 3.696 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8