REMARK Name = BDB031857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.079 -2.411 0.055 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.331 -1.693 1.007 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.048 -1.254 0.660 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.458 -1.519 -0.567 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.830 -0.897 -0.507 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.000 -0.270 0.662 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.183 -2.272 -1.509 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.122 -0.522 1.347 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.201 -0.150 2.286 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.478 -2.705 -1.181 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.823 1.877 0.197 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.739 0.510 -0.096 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.480 -0.389 0.661 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.610 -1.887 0.644 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.487 -2.868 0.371 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.614 -2.180 1.736 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -6.973 -0.966 2.295 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -7.638 -0.888 3.049 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.014 -3.289 2.047 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.603 -2.669 -0.637 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.317 0.100 1.677 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.442 1.439 1.976 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.680 2.331 1.220 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.075 2.455 -1.305 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.130 2.869 -0.444 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.689 -0.943 -1.551 0.00 0.00 -0.279 N ATOM 27 H LIG 1 1.439 -1.484 -2.370 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 3.069 -0.619 -1.604 0.00 0.00 +0.171 A ATOM 29 C LIG 1 3.671 -0.549 -2.856 0.00 0.00 +0.178 A ATOM 30 C LIG 1 4.992 -0.168 -2.845 0.00 0.00 +0.163 A ATOM 31 N LIG 1 5.681 0.129 -1.725 0.00 0.00 -0.219 NA ATOM 32 C LIG 1 5.036 0.026 -0.554 0.00 0.00 +0.220 A ATOM 33 N LIG 1 3.753 -0.341 -0.478 0.00 0.00 -0.195 NA BRANCH 32 34 ATOM 34 N LIG 1 5.721 0.321 0.623 0.00 0.00 -0.299 N ATOM 35 C LIG 1 4.898 0.483 1.824 0.00 0.00 +0.114 C ATOM 36 C LIG 1 4.309 1.886 1.873 0.00 0.00 +0.094 C ATOM 37 C LIG 1 5.420 2.906 1.724 0.00 0.00 +0.252 C ATOM 38 F LIG 1 6.197 2.885 2.843 0.00 0.00 -0.206 F ATOM 39 F LIG 1 4.883 4.153 1.670 0.00 0.00 -0.206 F ATOM 40 C LIG 1 6.303 2.691 0.508 0.00 0.00 +0.094 C ATOM 41 C LIG 1 6.832 1.263 0.508 0.00 0.00 +0.114 C ENDBRANCH 32 34 BRANCH 29 42 ATOM 42 O LIG 1 2.914 -0.869 -3.949 0.00 0.00 -0.490 OA ATOM 43 C LIG 1 3.542 -0.728 -5.219 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6