REMARK Name = BDB006269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.032 0.156 -0.998 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.212 -0.328 0.047 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.023 0.359 -0.107 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.315 0.615 0.487 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.897 1.580 -0.480 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.019 1.896 -1.545 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.147 2.730 -2.426 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.157 1.095 -1.278 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.314 0.902 -1.894 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.188 2.078 -0.374 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.030 2.239 -1.634 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.693 1.706 -2.690 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.238 2.927 -1.480 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.060 3.154 -2.658 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.759 3.225 -0.233 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.087 2.931 0.885 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.746 3.273 2.438 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.768 2.356 0.808 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 6.014 -0.352 -1.868 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.699 -0.219 -0.570 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 4.393 -0.031 -0.287 0.00 0.00 +0.247 A ATOM 22 C LIG 1 3.407 -0.018 -1.250 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.853 -0.106 -2.552 0.00 0.00 +0.149 A ATOM 24 N LIG 1 5.147 -0.293 -2.884 0.00 0.00 -0.201 NA BRANCH 19 26 ATOM 25 C LIG 1 8.225 -0.559 -1.144 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.324 -0.560 -2.241 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 4.058 0.290 1.013 0.00 0.00 -0.478 OA ATOM 28 C LIG 1 5.160 0.287 1.915 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.083 -0.691 0.540 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -2.507 -1.193 1.783 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.249 -2.376 1.863 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.588 -3.075 0.701 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.186 -2.582 -0.542 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.444 -1.400 -0.623 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.348 -4.287 0.787 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.963 -5.268 0.866 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.619 -1.410 1.016 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.378 -0.993 2.466 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.922 -2.735 0.701 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 7