REMARK Name = BDB042072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.793 0.696 1.188 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -2.085 0.460 -0.314 0.00 0.00 +0.030 C ATOM 3 N LIG 1 -3.346 -0.318 -0.626 0.00 0.00 -0.284 NA ATOM 4 C LIG 1 -2.998 -1.704 -1.046 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.806 -2.322 -0.293 0.00 0.00 +0.100 C ATOM 6 N LIG 1 -0.549 -1.631 -0.601 0.00 0.00 -0.295 NA ATOM 7 C LIG 1 -0.797 -0.219 -0.943 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -2.180 1.845 -0.997 0.00 0.00 +0.029 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -4.444 -0.285 0.394 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 C LIG 1 -5.026 1.110 0.672 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -5.447 1.960 -0.365 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.023 3.201 -0.086 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.200 3.608 1.234 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.807 2.772 2.276 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.232 1.530 1.999 0.00 0.00 +0.005 A ENDBRANCH 9 10 BRANCH 9 16 ATOM 16 C LIG 1 -5.637 -1.219 0.088 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -6.259 -1.244 -1.173 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -7.347 -2.083 -1.418 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.835 -2.906 -0.405 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.237 -2.889 0.854 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.149 -2.050 1.101 0.00 0.00 +0.005 A ENDBRANCH 9 16 ENDBRANCH 3 9 BRANCH 6 22 ATOM 22 C LIG 1 0.456 -1.845 0.445 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 1.859 -1.490 0.004 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.643 -0.622 0.777 0.00 0.00 +0.133 A ATOM 25 F LIG 1 2.158 -0.081 1.902 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.925 -0.319 0.374 0.00 0.00 +0.017 A ATOM 27 C LIG 1 4.943 0.547 1.021 0.00 0.00 +0.147 C ATOM 28 N LIG 1 6.040 0.517 0.060 0.00 0.00 -0.282 N ATOM 29 C LIG 1 5.807 -0.392 -0.963 0.00 0.00 +0.248 C ATOM 30 O LIG 1 6.566 -0.757 -1.839 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 4.435 -0.882 -0.790 0.00 0.00 +0.044 A ATOM 32 C LIG 1 3.709 -1.752 -1.581 0.00 0.00 +0.014 A ATOM 33 C LIG 1 2.408 -2.056 -1.173 0.00 0.00 +0.008 A BRANCH 28 34 ATOM 34 C LIG 1 7.352 1.062 0.392 0.00 0.00 +0.163 C ATOM 35 C LIG 1 8.231 0.008 1.084 0.00 0.00 +0.240 C ATOM 36 O LIG 1 7.781 -0.891 1.793 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 9.591 0.188 0.968 0.00 0.00 -0.255 N ATOM 38 H LIG 1 10.168 -0.487 1.452 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 10.257 1.221 0.358 0.00 0.00 +0.219 C ATOM 40 O LIG 1 11.477 1.324 0.443 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 9.407 2.261 -0.334 0.00 0.00 +0.098 C ATOM 42 C LIG 1 8.086 1.672 -0.802 0.00 0.00 +0.041 C ENDBRANCH 28 34 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 6