REMARK Name = BDB026967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.348 -0.333 -0.817 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.814 -1.403 -1.548 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.500 -1.816 -1.274 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.688 -1.210 -0.309 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.579 -1.895 -0.325 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.463 -2.898 -1.276 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.254 -0.146 0.426 0.00 0.00 +0.011 A ATOM 8 N LIG 1 0.774 -2.833 -1.844 0.00 0.00 -0.360 N ATOM 9 H LIG 1 1.117 -3.447 -2.571 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.565 0.282 0.162 0.00 0.00 +0.009 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 6.834 0.190 -1.598 0.00 0.00 -0.262 N ATOM 12 N LIG 1 6.564 1.466 -1.245 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 5.266 1.431 -0.928 0.00 0.00 +0.142 A ATOM 14 C LIG 1 4.699 0.142 -1.070 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.751 -0.637 -1.506 0.00 0.00 +0.117 A BRANCH 11 16 ATOM 16 C LIG 1 8.171 -0.166 -2.028 0.00 0.00 +0.239 C BRANCH 16 20 ATOM 17 C LIG 1 10.067 0.952 1.060 0.00 0.00 +0.128 C ATOM 18 N LIG 1 9.279 0.916 -0.145 0.00 0.00 -0.317 N ATOM 19 H LIG 1 8.530 1.603 -0.249 0.00 0.00 +0.148 HD ATOM 20 C LIG 1 9.126 -0.256 -0.860 0.00 0.00 +0.234 C ATOM 21 O LIG 1 9.751 -1.284 -0.610 0.00 0.00 -0.274 OA ENDBRANCH 16 20 ENDBRANCH 11 16 ENDBRANCH 1 14 BRANCH 5 22 ATOM 22 C LIG 1 -1.820 -1.703 0.447 0.00 0.00 +0.186 C ATOM 23 O LIG 1 -2.651 -2.619 0.487 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.071 -0.391 1.236 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 -2.028 0.897 0.423 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -2.332 0.939 -0.948 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -2.287 2.145 -1.650 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.954 3.327 -0.993 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.674 3.309 0.370 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.717 2.104 1.075 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -3.303 -0.497 2.081 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -3.309 -1.452 2.453 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.554 -0.307 1.330 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -5.760 -0.677 2.206 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -7.064 -0.497 1.464 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -7.740 0.731 1.505 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -8.934 0.903 0.803 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -9.455 -0.150 0.053 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -10.926 0.064 -0.814 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -8.790 -1.373 -0.002 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.596 -1.546 0.701 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 10