REMARK Name = BDB050837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 0.027 -0.400 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.249 1.497 -0.358 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -0.462 2.352 0.414 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.577 3.577 0.349 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 0.505 1.722 1.413 0.00 0.00 +0.096 C ATOM 6 C LIG 1 1.463 2.731 2.056 0.00 0.00 +0.009 C ATOM 7 C LIG 1 2.670 3.049 1.166 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.731 1.942 1.220 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.887 2.221 0.258 0.00 0.00 +0.000 C ATOM 10 C LIG 1 6.086 1.290 0.461 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.048 -0.035 -0.307 0.00 0.00 -0.000 C ATOM 12 C LIG 1 4.945 -1.004 0.123 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.241 -2.422 -0.372 0.00 0.00 +0.000 C ATOM 14 C LIG 1 4.193 -3.457 0.048 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.856 -3.323 -0.690 0.00 0.00 +0.002 C ATOM 16 C LIG 1 1.738 -2.750 0.191 0.00 0.00 +0.019 C ATOM 17 C LIG 1 0.398 -2.695 -0.549 0.00 0.00 +0.104 C ATOM 18 N LIG 1 0.405 -1.676 -1.582 0.00 0.00 -0.313 N ATOM 19 H LIG 1 1.051 -1.797 -2.354 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.024 -0.377 -1.490 0.00 0.00 +0.238 C ATOM 21 O LIG 1 0.475 0.438 -2.272 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 23 ATOM 22 CA LIG 1 -3.082 -1.326 -1.451 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -2.380 -0.715 -0.407 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.176 -0.902 0.786 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.311 -1.627 0.437 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -5.314 -1.971 1.351 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -5.146 -1.556 2.674 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.025 -0.832 3.066 0.00 0.00 +0.021 A ATOM 29 CL LIG 1 -6.351 -1.950 3.839 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -3.035 -0.500 2.133 0.00 0.00 +0.012 A ATOM 31 N LIG 1 -4.216 -1.887 -0.902 0.00 0.00 -0.349 N ATOM 32 H LIG 1 -4.906 -2.386 -1.450 0.00 0.00 +0.166 HD BRANCH 22 34 ATOM 33 O LIG 1 -1.988 -0.825 -3.526 0.00 0.00 -0.243 OA ATOM 34 C LIG 1 -2.829 -1.406 -2.865 0.00 0.00 +0.354 C BRANCH 34 35 ATOM 35 OXT LIG 1 -3.712 -2.235 -3.463 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -3.446 -2.188 -4.406 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 1 23 BRANCH 2 37 ATOM 37 C LIG 1 -2.066 2.123 -1.407 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -3.538 2.194 -1.052 0.00 0.00 -0.029 A ATOM 39 C LIG 1 -4.503 1.743 -1.965 0.00 0.00 +0.026 A ATOM 40 C LIG 1 -5.860 1.735 -1.626 0.00 0.00 +0.060 A ATOM 41 CL LIG 1 -6.970 1.092 -2.785 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.270 2.217 -0.379 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -7.926 2.223 0.113 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -5.322 2.716 0.516 0.00 0.00 +0.022 A ATOM 45 C LIG 1 -3.966 2.710 0.179 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 5