REMARK Name = BDB059489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.119 -3.264 3.260 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.844 -2.244 2.639 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.692 -1.162 2.559 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.588 -0.520 1.781 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.433 -2.141 1.878 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.008 -0.905 1.554 0.00 0.00 +0.017 A ATOM 7 C LIG 1 2.228 -0.848 0.861 0.00 0.00 -0.040 A ATOM 8 C LIG 1 2.825 0.488 0.500 0.00 0.00 +0.054 C ATOM 9 C LIG 1 4.330 0.387 0.266 0.00 0.00 +0.113 C ATOM 10 N LIG 1 4.646 -0.696 -0.667 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.197 -2.023 -0.257 0.00 0.00 +0.143 C ATOM 12 C LIG 1 5.767 -0.670 -1.499 0.00 0.00 +0.247 C ATOM 13 O LIG 1 6.350 -1.680 -1.884 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.870 -2.037 0.470 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.292 -3.270 0.807 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.086 -3.322 1.510 0.00 0.00 +0.013 A BRANCH 12 17 ATOM 17 C LIG 1 6.282 0.637 -1.965 0.00 0.00 +0.037 A ATOM 18 C LIG 1 7.637 0.934 -1.777 0.00 0.00 +0.014 A ATOM 19 C LIG 1 8.148 2.153 -2.228 0.00 0.00 +0.016 A ATOM 20 C LIG 1 7.305 3.057 -2.878 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 7.999 4.705 -3.490 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 5.958 2.755 -3.087 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.443 1.537 -2.635 0.00 0.00 +0.014 A ENDBRANCH 12 17 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -3.006 -1.181 3.172 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -4.029 -2.091 2.470 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -5.341 -1.806 2.979 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -5.923 -2.526 2.680 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.018 -1.997 0.921 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -3.940 -0.640 0.332 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -5.132 0.168 0.667 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -5.194 1.493 -0.068 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -4.457 1.707 -1.245 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -4.540 2.940 -1.906 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.373 3.945 -1.417 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.125 3.729 -0.266 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.527 0.638 -1.754 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -6.040 2.508 0.404 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -3.815 -0.736 -1.134 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7