REMARK Name = BDB007126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 0.912 -3.089 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.405 0.016 -2.267 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.004 -0.731 -1.116 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.123 -1.423 -0.648 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.065 -2.242 0.494 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.158 -2.366 1.160 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.296 -1.702 0.702 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.176 -1.108 -1.490 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.222 -0.871 -0.426 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.750 -0.245 -2.482 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.655 0.282 -3.545 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.568 -1.881 1.455 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.729 -1.768 0.724 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.682 -1.723 -0.284 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.545 -2.143 2.652 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.038 -1.974 1.320 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.328 -3.464 1.522 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.082 -1.264 0.473 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.507 0.024 0.845 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.447 0.737 0.082 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.957 0.141 -1.079 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.534 -1.129 -1.469 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.600 -1.825 -0.703 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.882 2.123 0.525 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.381 2.173 0.829 0.00 0.00 +0.012 C ATOM 26 C LIG 1 7.498 3.188 -0.504 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.529 -1.655 -1.369 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.529 -0.663 -0.820 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.262 0.098 0.328 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.216 0.985 0.832 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -6.460 1.090 0.216 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -6.735 0.363 -0.937 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.780 -0.522 -1.443 0.00 0.00 +0.009 A BRANCH 31 34 ATOM 34 O LIG 1 -7.362 1.991 0.704 0.00 0.00 -0.475 OA BRANCH 34 35 ATOM 35 C LIG 1 -8.360 1.439 1.578 0.00 0.00 +0.200 C ATOM 36 C LIG 1 -9.577 1.000 0.745 0.00 0.00 +0.067 C ATOM 37 C LIG 1 -8.811 2.618 2.461 0.00 0.00 +0.067 C BRANCH 35 38 ATOM 38 C LIG 1 -7.946 0.284 2.523 0.00 0.00 +0.348 C ATOM 39 O LIG 1 -8.368 -0.863 2.505 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.020 0.636 3.442 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -6.839 -0.198 3.925 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10