REMARK Name = BDB050091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.439 -2.575 0.608 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.625 -3.780 -0.298 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.956 -4.546 -0.089 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -4.242 -4.635 1.355 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.080 -5.198 1.500 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.517 -3.255 1.845 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.810 -2.719 1.187 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.738 -2.734 -0.282 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.592 -1.880 -0.969 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -7.284 -1.037 -0.397 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -6.628 -2.006 -2.471 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.143 -3.933 -0.887 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.359 -2.311 1.563 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.187 -0.394 -0.018 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.897 -0.906 1.244 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.291 -1.613 1.446 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.204 -1.795 0.396 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.899 -1.262 -0.864 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.288 -0.554 -1.068 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.319 0.338 -0.246 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.486 -0.491 -0.197 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.687 0.315 -0.677 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 4.490 0.849 -2.095 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.691 1.387 -2.650 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.120 2.612 -2.042 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 7.419 3.179 0.073 0.00 0.00 +0.125 A ATOM 27 C LIG 1 7.266 2.385 -1.079 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.231 1.402 -1.366 0.00 0.00 +0.009 A ATOM 29 C LIG 1 9.309 1.186 -0.510 0.00 0.00 +0.001 A ATOM 30 C LIG 1 9.444 1.959 0.637 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.506 2.954 0.927 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 6.568 4.940 1.443 0.00 0.00 +0.277 C ATOM 33 O LIG 1 6.463 4.142 0.270 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.299 -1.157 2.506 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.547 0.123 2.029 0.00 0.00 -0.296 N ATOM 36 C LIG 1 -3.756 1.153 3.039 0.00 0.00 +0.132 C ATOM 37 O LIG 1 -3.101 -1.402 3.698 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.022 0.440 0.673 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -3.208 1.478 -0.079 0.00 0.00 -0.012 A ATOM 40 C LIG 1 -3.698 2.049 -1.268 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 -5.230 1.600 -1.931 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -2.946 2.992 -1.979 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.684 3.370 -1.528 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -1.171 2.800 -0.368 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.924 1.864 0.346 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 13 34 TORSDOF 12