REMARK Name = BDB006440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.003 -1.858 -2.954 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.357 -0.621 -2.433 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.960 0.365 -1.591 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.004 1.353 -1.343 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.290 2.477 -0.547 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.569 2.590 0.007 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.537 1.611 -0.213 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.151 0.977 -2.007 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.246 0.502 -1.024 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.946 -0.213 -2.680 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.004 -0.881 -3.493 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.877 1.790 0.411 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.567 0.636 0.711 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.089 -0.252 0.660 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.298 2.913 0.660 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.849 0.670 1.393 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.673 0.919 2.894 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.611 -0.608 1.086 0.00 0.00 -0.026 A ATOM 19 C LIG 1 -6.304 -1.829 1.709 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -7.009 -2.987 1.380 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -6.618 -4.472 2.158 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -8.021 -2.954 0.425 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.328 -1.753 -0.212 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -7.625 -0.591 0.113 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 2.387 1.762 -2.036 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.478 1.185 -1.166 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.255 0.872 0.181 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.287 0.363 0.977 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.574 0.160 0.455 0.00 0.00 -0.018 A ATOM 30 C LIG 1 5.794 0.488 -0.891 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.764 0.997 -1.690 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.658 -0.376 1.293 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.993 0.227 2.517 0.00 0.00 +0.008 A ATOM 34 C LIG 1 8.024 -0.281 3.313 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.736 -1.403 2.899 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.420 -2.017 1.690 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.390 -1.507 0.894 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 6