REMARK Name = BDB025670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.606 0.578 0.695 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.461 -0.501 -0.207 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.218 -1.114 -0.380 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.913 -0.681 0.341 0.00 0.00 +0.002 A ATOM 5 C LIG 1 0.753 0.385 1.246 0.00 0.00 +0.051 A ATOM 6 CL LIG 1 2.067 0.975 2.210 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 -0.490 1.004 1.421 0.00 0.00 +0.045 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -4.298 4.353 3.173 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -4.524 3.100 2.458 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -3.734 2.005 3.062 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.550 0.790 2.126 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.889 1.162 0.845 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -2.924 2.612 0.537 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.259 3.233 1.008 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.200 -1.361 0.122 0.00 0.00 -0.016 A ATOM 16 C LIG 1 3.262 -0.706 -0.524 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.496 -1.343 -0.727 0.00 0.00 -0.033 A ATOM 18 C LIG 1 4.661 -2.661 -0.281 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.613 -3.330 0.349 0.00 0.00 +0.001 A ATOM 20 C LIG 1 2.392 -2.685 0.548 0.00 0.00 +0.008 A BRANCH 17 21 ATOM 21 C LIG 1 5.639 -0.613 -1.400 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.774 -0.360 -0.499 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.393 0.529 0.624 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.606 1.266 1.207 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.220 2.154 0.261 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.075 1.715 -1.096 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.937 0.191 -1.227 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 4 15 BRANCH 2 28 ATOM 28 N LIG 1 -2.636 -0.886 -0.884 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.435 -0.318 -0.603 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.795 -1.873 -1.821 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.935 -2.600 -2.300 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.203 -1.982 -2.296 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -5.296 -2.498 -1.480 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -6.535 -2.561 -2.007 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -6.791 -2.113 -3.399 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -7.915 -2.152 -3.881 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.694 -1.662 -4.090 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.864 -1.374 -5.048 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -4.428 -1.600 -3.563 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -5.000 -2.978 -0.093 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -6.068 -3.597 0.476 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.678 -1.948 0.731 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.976 -3.863 -0.053 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7