REMARK Name = BDB006294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.873 -0.224 -1.040 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.199 0.071 0.167 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.123 -0.235 -0.097 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.481 -0.354 0.493 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.286 -0.785 -0.678 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.512 -0.942 -1.854 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.840 -1.402 -2.936 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.176 -0.564 -1.447 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.992 -0.456 -2.062 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.659 -0.987 -0.627 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.519 -0.552 -1.808 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.067 0.191 -2.677 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.856 -0.961 -1.776 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.712 -0.614 -2.899 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.429 -1.508 -0.642 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.703 -1.740 0.457 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.419 -2.392 1.879 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.284 -1.484 0.455 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.904 1.000 1.024 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.069 2.121 0.187 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.490 3.342 0.713 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -2.625 4.387 -0.117 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -2.764 3.473 2.070 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -3.282 4.978 2.724 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -2.622 2.372 2.913 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.198 1.144 2.393 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 5.856 -0.393 -2.030 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.521 -0.863 -0.818 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.210 -0.827 -0.502 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.248 -0.298 -1.337 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.699 0.102 -2.577 0.00 0.00 +0.149 A ATOM 32 N LIG 1 4.998 0.082 -2.938 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.053 -0.946 -1.460 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.175 -0.384 -2.425 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.809 -1.466 0.654 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.882 -2.011 1.418 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.861 0.655 1.390 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.531 -0.145 2.650 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.507 2.133 1.569 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6