REMARK Name = BDB007139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.634 -4.493 0.334 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.712 -3.034 0.623 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.301 -2.060 0.362 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.186 -0.818 0.777 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.573 0.358 0.642 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.854 0.265 0.086 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.370 -0.967 -0.319 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.462 -1.029 1.275 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.595 -2.129 -0.198 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.788 -2.370 1.196 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.099 -2.916 1.650 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.732 -1.092 -0.910 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.663 -0.164 -0.493 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.459 0.386 0.330 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.986 -1.999 -1.693 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.053 -0.241 -0.915 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.226 0.196 -2.373 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.914 0.580 0.032 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.774 -0.071 0.933 0.00 0.00 +0.006 A ATOM 20 C LIG 1 8.559 0.662 1.826 0.00 0.00 +0.015 A ATOM 21 C LIG 1 8.486 2.053 1.831 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 9.547 3.045 3.040 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 7.633 2.717 0.953 0.00 0.00 +0.015 A ATOM 24 C LIG 1 6.848 1.983 0.060 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.312 0.014 1.851 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.442 0.435 0.940 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.227 0.750 -0.408 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.288 1.162 -1.222 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -5.592 1.294 -0.719 0.00 0.00 -0.031 A ATOM 30 C LIG 1 -5.793 0.982 0.635 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.738 0.568 1.454 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.749 1.727 -1.614 0.00 0.00 +0.092 C ATOM 33 C LIG 1 -6.617 3.045 -2.375 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -7.538 2.969 -1.200 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 C LIG 1 -7.516 0.616 -2.256 0.00 0.00 +0.315 C ATOM 36 O LIG 1 -8.446 0.027 -1.729 0.00 0.00 -0.250 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.087 0.308 -3.497 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 -7.665 -0.437 -3.762 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8