REMARK Name = BDB011439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.379 -0.229 -0.819 0.00 0.00 +0.203 C ATOM 2 C LIG 1 1.601 -1.207 0.361 0.00 0.00 +0.132 C ATOM 3 C LIG 1 1.688 -0.467 1.710 0.00 0.00 +0.058 C ATOM 4 C LIG 1 2.911 -1.990 0.158 0.00 0.00 +0.058 C ATOM 5 O LIG 1 0.547 -2.175 0.553 0.00 0.00 -0.482 OA ATOM 6 C LIG 1 -0.077 -2.608 -0.584 0.00 0.00 +0.143 A ATOM 7 C LIG 1 -0.953 -1.790 -1.315 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -1.656 -2.364 -2.384 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.490 -3.714 -2.709 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.631 -4.514 -1.960 0.00 0.00 +0.004 A ATOM 11 N LIG 1 -1.115 -0.407 -0.995 0.00 0.00 -0.262 N ATOM 12 C LIG 1 0.066 -3.964 -0.888 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.021 0.411 -0.722 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -0.132 1.612 -0.452 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.942 1.278 -2.045 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.375 0.846 -0.864 0.00 0.00 -0.300 N ATOM 17 H LIG 1 2.324 1.564 -0.144 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.849 0.658 -3.100 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 3.646 2.650 -1.918 0.00 0.00 +0.137 C ATOM 20 C LIG 1 4.561 2.936 -3.106 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 5.463 1.941 -0.413 0.00 0.00 +0.101 C ATOM 22 N LIG 1 4.302 2.807 -0.594 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.608 3.777 -0.504 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 24 ATOM 24 C LIG 1 -2.467 0.179 -0.971 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.095 0.213 0.423 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.139 1.407 1.219 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -3.702 1.342 2.522 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.760 2.481 3.343 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -3.274 3.704 2.894 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -2.731 3.810 1.626 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -3.361 5.223 4.014 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -4.221 0.137 3.003 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.208 -1.011 2.218 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -2.670 2.679 0.804 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.647 -0.983 0.942 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -3.680 -2.074 0.110 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -3.578 -3.344 0.751 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 6