REMARK Name = BDB050838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.875 -1.482 0.384 0.00 0.00 +0.195 C ATOM 2 N LIG 1 2.254 -0.802 1.642 0.00 0.00 -0.281 N ATOM 3 C LIG 1 1.472 0.058 2.393 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.874 0.544 3.456 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 0.069 0.412 1.945 0.00 0.00 +0.096 C ATOM 6 C LIG 1 -0.023 1.850 1.441 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -1.486 2.241 1.234 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -1.646 3.672 0.709 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.093 4.176 0.806 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.077 3.355 -0.029 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.534 3.734 0.258 0.00 0.00 -0.000 C ATOM 12 C LIG 1 -6.476 2.744 -0.431 0.00 0.00 -0.000 C ATOM 13 C LIG 1 -7.925 2.892 0.029 0.00 0.00 -0.000 C ATOM 14 C LIG 1 -8.886 1.857 -0.580 0.00 0.00 -0.000 C ATOM 15 C LIG 1 -8.498 0.398 -0.295 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -7.639 -0.217 -1.409 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -6.609 -1.210 -0.862 0.00 0.00 -0.000 C ATOM 18 C LIG 1 -5.706 -1.729 -1.982 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.509 -2.516 -1.440 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.641 -3.028 -2.591 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.320 -3.655 -2.133 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -1.113 -2.721 -2.278 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -1.009 -1.662 -1.186 0.00 0.00 +0.104 C ATOM 24 N LIG 1 0.133 -0.792 -1.413 0.00 0.00 -0.313 N ATOM 25 H LIG 1 -0.004 -0.065 -2.108 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.298 -0.582 -0.743 0.00 0.00 +0.238 C ATOM 27 O LIG 1 1.913 0.438 -1.088 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 29 ATOM 28 CA LIG 1 1.624 -3.961 -0.295 0.00 0.00 +0.131 A ATOM 29 C LIG 1 1.344 -2.898 0.578 0.00 0.00 +0.021 A ATOM 30 C LIG 1 0.555 -3.463 1.655 0.00 0.00 +0.006 A ATOM 31 C LIG 1 0.310 -4.802 1.339 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -0.461 -5.660 2.135 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -0.994 -5.144 3.314 0.00 0.00 +0.043 A ATOM 34 C LIG 1 -0.757 -3.829 3.688 0.00 0.00 +0.021 A ATOM 35 CL LIG 1 -1.951 -6.156 4.325 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 0.015 -2.989 2.872 0.00 0.00 +0.012 A ATOM 37 N LIG 1 0.963 -5.070 0.169 0.00 0.00 -0.349 N ATOM 38 H LIG 1 0.991 -5.970 -0.295 0.00 0.00 +0.166 HD BRANCH 28 40 ATOM 39 O LIG 1 3.070 -3.090 -1.996 0.00 0.00 -0.243 OA ATOM 40 C LIG 1 2.424 -3.993 -1.492 0.00 0.00 +0.354 C BRANCH 40 41 ATOM 41 OXT LIG 1 2.391 -5.218 -2.060 0.00 0.00 -0.476 OA ATOM 42 HXT LIG 1 2.958 -5.105 -2.854 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 1 29 BRANCH 2 43 ATOM 43 C LIG 1 3.592 -1.105 2.159 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 4.671 -0.249 1.535 0.00 0.00 -0.030 A ATOM 45 C LIG 1 5.484 -0.747 0.508 0.00 0.00 +0.009 A ATOM 46 C LIG 1 6.481 0.050 -0.069 0.00 0.00 +0.046 A ATOM 47 C LIG 1 6.679 1.357 0.375 0.00 0.00 +0.121 A ATOM 48 C LIG 1 5.866 1.860 1.393 0.00 0.00 +0.046 A ATOM 49 C LIG 1 4.870 1.067 1.967 0.00 0.00 +0.009 A BRANCH 47 50 ATOM 50 O LIG 1 7.618 2.235 -0.092 0.00 0.00 -0.487 OA BRANCH 50 51 ATOM 51 C LIG 1 8.476 1.773 -1.133 0.00 0.00 +0.264 C BRANCH 51 52 ATOM 52 C LIG 1 9.476 2.859 -1.463 0.00 0.00 -0.009 A ATOM 53 C LIG 1 10.215 3.481 -0.444 0.00 0.00 +0.028 A ATOM 54 C LIG 1 11.161 4.468 -0.744 0.00 0.00 +0.060 A ATOM 55 CL LIG 1 12.023 5.185 0.572 0.00 0.00 -0.082 Cl ATOM 56 C LIG 1 11.381 4.838 -2.074 0.00 0.00 +0.059 A ATOM 57 CL LIG 1 12.531 6.046 -2.525 0.00 0.00 -0.082 Cl ATOM 58 C LIG 1 10.657 4.216 -3.096 0.00 0.00 +0.022 A ATOM 59 C LIG 1 9.714 3.231 -2.794 0.00 0.00 +0.008 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 8