REMARK Name = BDB025568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.255 -0.536 1.641 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.629 0.699 1.904 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.258 0.875 1.409 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.606 0.475 2.594 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.163 1.106 3.757 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.642 1.085 3.318 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.593 -1.540 1.387 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.041 0.296 0.005 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.349 -0.077 -0.220 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.950 -0.263 0.570 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.810 0.275 -0.886 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.712 -0.714 -1.465 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.204 -0.715 -1.643 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.972 -1.831 -1.292 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.363 -1.811 -1.444 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.028 -0.677 -1.943 0.00 0.00 -0.015 A ATOM 17 C LIG 1 5.245 0.439 -2.281 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.856 0.424 -2.129 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.494 -0.665 -2.114 0.00 0.00 +0.017 A ATOM 20 C LIG 1 8.286 0.403 -1.661 0.00 0.00 +0.131 A ATOM 21 F LIG 1 7.723 1.446 -1.031 0.00 0.00 -0.205 F ATOM 22 C LIG 1 9.671 0.413 -1.826 0.00 0.00 +0.039 A ATOM 23 C LIG 1 10.302 -0.659 -2.451 0.00 0.00 +0.003 A ATOM 24 C LIG 1 9.545 -1.732 -2.911 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.155 -1.733 -2.746 0.00 0.00 +0.011 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 0.300 2.437 3.976 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.028 3.019 3.268 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.796 -0.527 1.763 0.00 0.00 +0.200 C BRANCH 28 29 ATOM 29 N LIG 1 -4.335 0.660 1.106 0.00 0.00 -0.239 N ATOM 30 N LIG 1 -5.117 1.510 1.808 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -5.439 2.513 1.001 0.00 0.00 -0.134 NA ATOM 32 C LIG 1 -4.848 2.283 -0.205 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -4.135 1.114 -0.164 0.00 0.00 +0.134 A BRANCH 32 34 ATOM 34 C LIG 1 -4.950 3.216 -1.430 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -5.939 2.881 -2.517 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -6.186 4.057 -1.617 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 28 29 BRANCH 28 38 ATOM 37 C LIG 1 -4.256 -2.292 -0.089 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -4.529 -1.858 1.362 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -4.106 -3.003 2.312 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -6.061 -1.695 1.525 0.00 0.00 +0.013 C ENDBRANCH 28 38 ENDBRANCH 1 28 TORSDOF 9