REMARK Name = BDB007171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.413 0.160 0.671 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -3.625 -0.496 1.891 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -2.513 -0.964 2.598 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.208 -0.773 2.105 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.031 -1.242 2.905 0.00 0.00 +0.132 C ATOM 6 C LIG 1 1.282 -1.393 2.160 0.00 0.00 +0.225 C ATOM 7 N LIG 1 1.410 -0.793 0.908 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.398 0.165 0.386 0.00 0.00 +0.143 C ATOM 9 O LIG 1 2.164 -2.066 2.705 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -1.006 -0.090 0.906 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -2.119 0.384 0.197 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 0.849 1.617 0.610 0.00 0.00 -0.010 A ATOM 13 C LIG 1 1.239 2.463 -0.452 0.00 0.00 +0.043 A ATOM 14 C LIG 1 1.695 3.769 -0.207 0.00 0.00 +0.033 A ATOM 15 C LIG 1 1.772 4.244 1.097 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 2.332 5.843 1.394 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.397 3.434 2.160 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.941 2.135 1.919 0.00 0.00 +0.008 A BRANCH 13 19 ATOM 19 C LIG 1 1.160 2.041 -1.871 0.00 0.00 +0.242 C ATOM 20 O LIG 1 0.154 1.530 -2.339 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 2.288 2.240 -2.616 0.00 0.00 -0.325 N ATOM 22 H LIG 1 3.188 2.383 -2.175 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 2.294 1.835 -3.543 0.00 0.00 +0.145 HD ENDBRANCH 13 19 ENDBRANCH 8 12 BRANCH 7 24 ATOM 24 C LIG 1 2.648 -0.883 0.175 0.00 0.00 +0.037 A ATOM 25 C LIG 1 3.886 -0.866 0.819 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.088 -0.893 0.090 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.119 -0.964 -1.311 0.00 0.00 +0.029 A ATOM 28 C LIG 1 3.866 -0.989 -1.940 0.00 0.00 +0.025 A ATOM 29 C LIG 1 2.659 -0.952 -1.220 0.00 0.00 +0.025 A BRANCH 27 30 ATOM 30 N LIG 1 6.314 -0.963 -2.042 0.00 0.00 -0.336 N ATOM 31 C LIG 1 6.300 -1.569 -3.375 0.00 0.00 +0.129 C ATOM 32 C LIG 1 7.582 -1.080 -1.323 0.00 0.00 +0.129 C ENDBRANCH 27 30 ENDBRANCH 7 24 BRANCH 2 33 ATOM 33 O LIG 1 -4.925 -0.621 2.303 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -5.159 -1.208 3.575 0.00 0.00 +0.277 C ENDBRANCH 2 33 BRANCH 1 35 ATOM 35 O LIG 1 -4.436 0.690 -0.072 0.00 0.00 -0.485 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.253 -0.322 -0.694 0.00 0.00 +0.170 C ATOM 37 C LIG 1 -4.869 -0.383 -2.172 0.00 0.00 +0.052 C BRANCH 36 39 ATOM 38 C LIG 1 -7.720 -0.922 -1.002 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -6.716 0.100 -0.493 0.00 0.00 +0.041 C ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8