REMARK Name = BDB006261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.847 -1.148 0.808 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.020 -0.019 0.979 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.245 -0.494 0.699 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.670 -0.103 0.641 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.359 -1.409 0.409 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.426 -2.493 0.416 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.625 -3.692 0.318 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.133 -1.867 0.595 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.107 -2.304 0.765 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.751 -1.527 0.325 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.583 -0.489 0.550 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.964 -0.592 0.469 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.764 0.596 0.736 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.612 -1.788 0.151 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.834 -1.903 0.089 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.702 -2.942 -0.122 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.407 -4.449 -0.565 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.372 -2.794 -0.036 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.796 0.961 -0.441 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -1.714 0.744 -1.839 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -1.478 -0.604 -2.467 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.858 1.841 -2.715 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.067 3.130 -2.231 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.232 4.443 -3.329 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.140 3.357 -0.866 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.005 2.286 0.017 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 5.918 -1.585 0.686 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.398 -0.587 -0.045 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.055 -0.464 -0.018 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.243 -1.266 0.749 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.875 -2.298 1.407 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.213 -2.464 1.409 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 7.996 -0.859 -0.095 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.282 -1.772 0.725 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.465 0.418 -0.898 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.383 1.063 -1.777 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.383 1.341 1.525 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.699 2.387 0.463 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.434 1.315 2.633 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6