REMARK Name = BDB006292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.001 -0.608 0.238 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.933 -0.181 1.065 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.199 -0.385 0.302 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -1.684 -0.323 0.316 0.00 0.00 +0.149 C ATOM 5 N LIG 1 -2.021 -0.911 -1.005 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -0.883 -1.369 -1.715 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.832 -2.023 -2.743 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.231 -0.995 -0.868 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.541 -1.165 -0.922 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.320 -1.018 -1.483 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.585 -0.792 -2.966 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -2.738 -0.264 -3.684 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -4.869 -1.116 -3.415 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -5.165 -0.971 -4.831 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.907 -1.381 -2.539 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.706 -1.413 -1.217 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.002 -1.711 -0.125 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.379 -1.239 -0.682 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.084 1.127 0.433 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -2.881 1.524 1.514 0.00 0.00 +0.130 A ATOM 21 F LIG 1 -3.250 0.617 2.430 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.308 2.838 1.672 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -2.941 3.787 0.725 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 -3.459 5.417 0.905 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -2.162 3.425 -0.372 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.738 2.101 -0.522 0.00 0.00 +0.010 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.059 -0.109 0.721 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.651 -1.225 0.111 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.318 -1.382 -0.040 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.393 -0.467 0.428 0.00 0.00 +0.145 A ATOM 31 C LIG 1 3.929 0.648 1.032 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.252 0.849 1.203 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 7.824 1.228 1.460 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.425 0.009 0.851 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.875 -2.584 -0.550 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.867 -3.291 -1.286 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.082 0.242 2.506 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.197 -0.604 3.428 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.782 1.728 2.700 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6