REMARK Name = BDB050833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 2.055 2.580 0.00 0.00 +0.195 C ATOM 2 N LIG 1 1.317 0.872 3.172 0.00 0.00 -0.281 N ATOM 3 C LIG 1 0.613 -0.166 3.792 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.193 -1.095 4.359 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 -0.913 -0.139 3.720 0.00 0.00 +0.096 C ATOM 6 C LIG 1 -1.555 -1.397 4.309 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -3.081 -1.428 4.155 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -3.603 -1.493 2.711 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.213 -2.783 1.984 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.624 -2.820 0.506 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.043 -3.322 0.214 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.142 -2.301 0.514 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -7.490 -2.640 -0.134 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -7.610 -2.733 -1.636 0.00 0.00 -0.031 C ATOM 15 C LIG 1 -6.929 -2.128 -2.625 0.00 0.00 -0.031 C ATOM 16 C LIG 1 -5.841 -1.104 -2.492 0.00 0.00 +0.027 C ATOM 17 C LIG 1 -5.630 -0.291 -3.778 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -4.521 0.756 -3.621 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.117 0.144 -3.627 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.071 1.142 -3.129 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -0.658 0.542 -3.149 0.00 0.00 +0.002 C ATOM 22 C LIG 1 0.174 0.968 -1.935 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -0.239 0.199 -0.677 0.00 0.00 +0.104 C ATOM 24 N LIG 1 0.419 0.675 0.518 0.00 0.00 -0.313 N ATOM 25 H LIG 1 1.036 0.042 1.010 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.001 1.812 1.177 0.00 0.00 +0.238 C ATOM 27 O LIG 1 -0.821 2.587 0.681 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 29 ATOM 28 CA LIG 1 1.663 4.058 3.868 0.00 0.00 +0.131 A ATOM 29 C LIG 1 1.424 3.342 2.687 0.00 0.00 +0.021 A ATOM 30 C LIG 1 2.090 4.065 1.625 0.00 0.00 +0.006 A ATOM 31 C LIG 1 2.701 5.181 2.195 0.00 0.00 +0.049 A ATOM 32 C LIG 1 3.446 6.114 1.458 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.578 5.896 0.086 0.00 0.00 +0.043 A ATOM 34 C LIG 1 2.994 4.794 -0.525 0.00 0.00 +0.021 A ATOM 35 CL LIG 1 4.492 7.005 -0.863 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 2.250 3.878 0.231 0.00 0.00 +0.012 A ATOM 37 N LIG 1 2.421 5.156 3.534 0.00 0.00 -0.349 N ATOM 38 H LIG 1 2.736 5.846 4.206 0.00 0.00 +0.166 HD BRANCH 28 40 ATOM 39 O LIG 1 1.708 4.473 6.202 0.00 0.00 -0.243 OA ATOM 40 C LIG 1 1.301 3.838 5.243 0.00 0.00 +0.354 C BRANCH 40 41 ATOM 41 OXT LIG 1 0.441 2.817 5.407 0.00 0.00 -0.476 OA ATOM 42 HXT LIG 1 0.332 2.771 6.379 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 1 29 BRANCH 2 43 ATOM 43 C LIG 1 2.787 0.792 3.200 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 3.392 0.206 1.946 0.00 0.00 -0.030 A ATOM 45 C LIG 1 3.256 -1.158 1.650 0.00 0.00 +0.009 A ATOM 46 C LIG 1 3.813 -1.691 0.484 0.00 0.00 +0.046 A ATOM 47 C LIG 1 4.533 -0.879 -0.394 0.00 0.00 +0.121 A ATOM 48 C LIG 1 4.680 0.477 -0.103 0.00 0.00 +0.046 A ATOM 49 C LIG 1 4.116 1.012 1.061 0.00 0.00 +0.009 A BRANCH 47 50 ATOM 50 O LIG 1 5.028 -1.519 -1.496 0.00 0.00 -0.487 OA BRANCH 50 51 ATOM 51 C LIG 1 6.037 -0.826 -2.234 0.00 0.00 +0.264 C BRANCH 51 52 ATOM 52 C LIG 1 6.663 -1.761 -3.247 0.00 0.00 -0.009 A ATOM 53 C LIG 1 6.989 -3.084 -2.902 0.00 0.00 +0.028 A ATOM 54 C LIG 1 7.607 -3.936 -3.825 0.00 0.00 +0.060 A ATOM 55 CL LIG 1 7.968 -5.547 -3.317 0.00 0.00 -0.082 Cl ATOM 56 C LIG 1 7.919 -3.465 -5.105 0.00 0.00 +0.059 A ATOM 57 CL LIG 1 8.685 -4.452 -6.300 0.00 0.00 -0.082 Cl ATOM 58 C LIG 1 7.611 -2.147 -5.454 0.00 0.00 +0.022 A ATOM 59 C LIG 1 6.992 -1.299 -4.530 0.00 0.00 +0.008 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 8