REMARK Name = BDB001244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 0.362 -1.699 0.00 0.00 +0.127 A ATOM 2 C LIG 1 -0.937 1.414 -0.777 0.00 0.00 +0.111 A ATOM 3 C LIG 1 -0.670 2.500 -1.588 0.00 0.00 +0.180 A ATOM 4 O LIG 1 -0.752 2.111 -2.892 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 -1.084 0.777 -2.966 0.00 0.00 -0.077 NA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -1.944 -3.745 -0.759 0.00 0.00 -0.035 A ATOM 7 C LIG 1 -2.966 -2.801 -0.577 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.765 -1.455 -0.910 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -4.100 -0.372 -0.708 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.527 -1.033 -1.410 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -0.518 -1.983 -1.623 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.724 -3.326 -1.301 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 13 C LIG 1 -2.151 -5.192 -0.375 0.00 0.00 +0.155 C BRANCH 13 15 ATOM 14 O LIG 1 -0.528 -5.008 1.468 0.00 0.00 -0.251 OA ATOM 15 C LIG 1 -1.401 -5.612 0.868 0.00 0.00 +0.309 C BRANCH 15 16 ATOM 16 O LIG 1 -1.783 -6.838 1.288 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -1.237 -6.998 2.087 0.00 0.00 +0.295 HD ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -0.353 3.906 -1.388 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -1.028 4.663 -0.420 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -0.709 6.009 -0.221 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.284 6.612 -0.990 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.957 5.873 -1.961 0.00 0.00 +0.001 A ATOM 23 C LIG 1 0.638 4.528 -2.160 0.00 0.00 +0.011 A ENDBRANCH 3 18 BRANCH 2 24 ATOM 24 C LIG 1 -0.910 1.338 0.668 0.00 0.00 +0.250 C ATOM 25 N LIG 1 0.036 2.125 1.288 0.00 0.00 -0.308 N ATOM 26 H LIG 1 0.767 2.536 0.718 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -1.635 0.580 1.304 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 0.315 1.978 2.707 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 1.010 0.652 3.034 0.00 0.00 +0.248 C BRANCH 29 30 ATOM 30 O LIG 1 2.296 0.640 2.393 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 2.487 -0.425 1.553 0.00 0.00 +0.139 A ATOM 32 C LIG 1 2.912 -0.185 0.239 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 3.100 1.425 -0.361 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.167 -1.249 -0.626 0.00 0.00 +0.043 A ATOM 35 C LIG 1 2.995 -2.556 -0.173 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 3.295 -3.872 -1.240 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 2.579 -2.806 1.133 0.00 0.00 +0.023 A ATOM 38 C LIG 1 2.339 -1.740 2.003 0.00 0.00 +0.048 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 2 24 TORSDOF 10