REMARK Name = BDB056980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 -1.930 -1.909 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.008 -2.567 -0.833 0.00 0.00 -0.368 OA BRANCH 2 3 ATOM 3 C LIG 1 -3.243 -3.152 -1.225 0.00 0.00 +0.255 C BRANCH 3 4 ATOM 4 C LIG 1 -4.490 -2.261 -1.138 0.00 0.00 +0.239 C ATOM 5 N LIG 1 -4.276 -1.009 -0.611 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -3.305 -0.718 -0.596 0.00 0.00 +0.150 HD ATOM 7 O LIG 1 -5.597 -2.658 -1.496 0.00 0.00 -0.273 OA BRANCH 5 8 ATOM 8 C LIG 1 -5.290 0.043 -0.731 0.00 0.00 +0.164 C BRANCH 8 9 ATOM 9 C LIG 1 -4.971 0.797 -2.051 0.00 0.00 +0.237 C ATOM 10 N LIG 1 -6.034 1.530 -2.629 0.00 0.00 -0.286 N ATOM 11 C LIG 1 -6.851 0.810 -3.622 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -6.004 0.829 -4.892 0.00 0.00 +0.065 C ATOM 13 C LIG 1 -5.377 2.227 -4.842 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -5.539 2.693 -3.377 0.00 0.00 +0.140 C ATOM 15 O LIG 1 -3.823 0.839 -2.505 0.00 0.00 -0.274 OA BRANCH 11 16 ATOM 16 C LIG 1 -7.510 -0.538 -3.300 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -8.363 -0.484 -2.218 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -8.327 0.322 -1.607 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -7.396 -1.520 -4.025 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -8.979 -1.686 -1.705 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -10.106 -1.343 -0.766 0.00 0.00 -0.030 A ATOM 22 C LIG 1 -11.423 -1.281 -1.233 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -12.470 -0.946 -0.369 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -12.214 -0.644 0.975 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -10.893 -0.693 1.439 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -9.848 -1.036 0.577 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -13.297 -0.263 1.880 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -13.491 0.908 2.602 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -12.622 2.113 2.606 0.00 0.00 +0.067 C ATOM 30 N LIG 1 -14.625 0.923 3.400 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 -15.275 -0.211 3.266 0.00 0.00 +0.156 A ATOM 32 S LIG 1 -14.579 -1.359 2.207 0.00 0.00 -0.075 S ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 16 BRANCH 13 33 ATOM 33 O LIG 1 -6.061 3.104 -5.736 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -7.011 3.100 -5.526 0.00 0.00 +0.210 HD ENDBRANCH 13 33 ENDBRANCH 8 9 BRANCH 8 35 ATOM 35 C LIG 1 -5.318 0.960 0.534 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -6.488 1.963 0.462 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.007 1.747 0.713 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -5.540 0.092 1.794 0.00 0.00 +0.013 C ENDBRANCH 8 35 ENDBRANCH 5 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 0.077 -1.478 -1.440 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 0.049 -0.395 -0.499 0.00 0.00 -0.376 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.309 -0.816 0.825 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 C LIG 1 0.119 0.256 1.828 0.00 0.00 +0.132 C BRANCH 42 44 ATOM 43 C LIG 1 2.304 -0.526 2.646 0.00 0.00 +0.244 C ATOM 44 N LIG 1 1.563 0.388 1.927 0.00 0.00 -0.309 N ATOM 45 H LIG 1 2.016 0.898 1.181 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 1.801 -1.449 3.281 0.00 0.00 -0.270 OA BRANCH 43 50 ATOM 47 C LIG 1 6.604 -0.174 2.525 0.00 0.00 -0.018 A ATOM 48 C LIG 1 5.976 -1.395 2.815 0.00 0.00 +0.009 A ATOM 49 C LIG 1 4.580 -1.495 2.849 0.00 0.00 +0.013 A ATOM 50 C LIG 1 3.785 -0.376 2.584 0.00 0.00 +0.037 A ATOM 51 C LIG 1 4.396 0.853 2.319 0.00 0.00 +0.013 A ATOM 52 C LIG 1 5.793 0.949 2.287 0.00 0.00 +0.009 A BRANCH 47 62 ATOM 53 C LIG 1 14.652 0.082 3.389 0.00 0.00 +0.109 C ATOM 54 C LIG 1 13.156 0.268 3.542 0.00 0.00 +0.217 C ATOM 55 N LIG 1 12.374 0.190 2.377 0.00 0.00 -0.268 N ATOM 56 C LIG 1 12.982 0.167 1.029 0.00 0.00 +0.081 C ATOM 57 C LIG 1 13.119 -1.264 0.501 0.00 0.00 +0.028 C ATOM 58 C LIG 1 12.253 1.117 0.082 0.00 0.00 +0.049 C ATOM 59 C LIG 1 10.776 0.781 -0.057 0.00 0.00 +0.104 C ATOM 60 C LIG 1 10.159 0.385 1.269 0.00 0.00 -0.005 A ATOM 61 C LIG 1 8.746 0.296 1.325 0.00 0.00 +0.015 A ATOM 62 C LIG 1 8.071 -0.068 2.495 0.00 0.00 -0.017 A ATOM 63 C LIG 1 8.842 -0.334 3.626 0.00 0.00 +0.010 A ATOM 64 C LIG 1 10.241 -0.241 3.589 0.00 0.00 +0.024 A ATOM 65 C LIG 1 10.929 0.123 2.422 0.00 0.00 +0.042 A ATOM 66 O LIG 1 12.725 0.508 4.671 0.00 0.00 -0.276 OA BRANCH 59 67 ATOM 67 N LIG 1 10.582 -0.302 -1.029 0.00 0.00 -0.337 N ATOM 68 H LIG 1 10.104 -1.110 -0.636 0.00 0.00 +0.147 HD BRANCH 67 69 ATOM 69 C LIG 1 10.229 -0.051 -2.353 0.00 0.00 +0.028 A ATOM 70 C LIG 1 10.530 1.140 -3.024 0.00 0.00 +0.024 A ATOM 71 C LIG 1 10.210 1.310 -4.378 0.00 0.00 +0.022 A ATOM 72 C LIG 1 9.596 0.279 -5.081 0.00 0.00 +0.041 A ATOM 73 CL LIG 1 9.215 0.483 -6.747 0.00 0.00 -0.084 Cl ATOM 74 C LIG 1 9.308 -0.923 -4.444 0.00 0.00 +0.022 A ATOM 75 C LIG 1 9.635 -1.086 -3.093 0.00 0.00 +0.024 A ENDBRANCH 67 69 ENDBRANCH 59 67 ENDBRANCH 47 62 ENDBRANCH 43 50 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 20