REMARK Name = BDB011233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.791 -0.722 0.464 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.903 -0.366 -0.554 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.350 -0.667 -0.107 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.737 -0.554 -0.623 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.475 -1.110 0.550 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.613 -1.575 1.574 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.864 -2.178 2.603 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.288 -1.238 1.127 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.050 -1.289 1.506 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.890 -1.276 0.546 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.693 -1.079 1.691 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.179 -0.562 3.010 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.081 -1.320 1.614 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.684 -1.695 0.416 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.901 -1.833 -0.720 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.632 -2.280 -2.213 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.523 -1.625 -0.661 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.153 0.866 -0.961 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.628 1.170 -2.248 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.014 2.472 -2.577 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.930 3.482 -1.622 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.401 5.085 -2.030 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.466 3.202 -0.340 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.081 1.901 -0.010 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.845 0.671 0.856 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.245 -0.536 0.440 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.049 -1.621 0.059 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.442 -1.503 0.050 0.00 0.00 +0.060 A ATOM 29 C LIG 1 6.034 -0.298 0.439 0.00 0.00 +0.018 A ATOM 30 C LIG 1 5.240 0.782 0.841 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 3.567 2.852 1.791 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.993 1.673 1.245 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.244 -2.673 -0.381 0.00 0.00 +0.337 C ATOM 34 O LIG 1 5.801 -3.735 -0.776 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 7.568 -2.455 -0.299 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 7.963 -3.301 -0.602 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 1.189 0.204 -1.871 0.00 0.00 +0.081 C ATOM 38 C LIG 1 2.163 -0.624 -2.708 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.598 1.674 -1.810 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7